Table 9.53: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
C4H2	Diacetylene	C1C2	1.205	-0.012	-0.006	-0.006	h
		C2C3	1.376	-0.005	-0.008	-0.020
		CH	1.046	0.019	0.004	0.014
C4H4	CH2=C=C=CH2	CH	1.083	0.004	0.007	0.017	i
		C1C2	1.318	-0.017	-0.008	-0.016
		C2C3	1.283	-0.016	-0.013	-0.017
C4H4	Vinylacetylene	C3C4	1.341	-0.009	0.004	-0.005	j
		C2C3	1.431	-0.017	-0.014	-0.026
		C2C3C4	123.1	-0.5	2.3	1.0
		C1C2	1.208	-0.015	-0.010	-0.010
C4H6	Bicyclobutane	C1C2	1.498	0.008	0.029	0.012	k
		C1C3	1.497	-0.016	0.040	-0.002
		C2C3C1C4	121.7	-1.7	1.0	0.3
		C1H	1.071	0.012	0.003	0.008
		C2H	1.093	0.003	0.005	0.012
C4H6	2-Butyne	C2C3	1.213	-0.020	-0.013	-0.015	j
		C1C2	1.467	-0.035	-0.023	-0.042
		CH	1.115	-0.017	-0.004	0.006
		HCC	110.7	0.0	0.3	-0.1
C4H6	1,3-Butadiene	C1C2	1.344	-0.013	0.000	-0.009	l
		C2C3	1.467	-0.011	-0.002	-0.016
		CCC	122.9	-0.5	2.8	0.6
C4H8	1-Butene	C2C3	1.347	-0.019	-0.006	-0.016	m
		C1C2	1.508	-0.019	-0.003	-0.024
		CCC	123.8	-1.2	1.6	-0.4
C4H8	Cyclobutane	CC	1.548	-0.006	0.001	-0.005	n
		C1C2C4C3	153.0	27.0	27.1	26.9
		CH	1.105	-0.005	0.000	0.005
C4H8	Isobutene	C1C2	1.330	0.003	0.018	0.006	o
		C2C3	1.507	-0.020	0.002	-0.023
		C1C2C3	122.4	-0.3	-0.5	0.0
C4H10	n-Butane	C1C2	1.533	-0.021	-0.002	-0.026	e
		C2C3	1.533	-0.013	0.006	-0.019
		CCC	112.8	-1.2	2.0	-1.2
C4H10	Isobutane	CC	1.525	-0.005	0.016	-0.011	p
C5H8	1,4-Pentadiene C1	C=C	1.339	-0.011	0.001	-0.008	q
		C-C	1.511	-0.022	-0.005	-0.027
		C-C=C	115.5	7.6	11.1	8.4
		C-C-C	113.1	1.3	-0.4	1.2
C5H8	1,4-Pentadiene C2	C=C	1.339	-0.011	0.001	-0.008	q
		C-C	1.511	-0.021	-0.005	-0.025
		C-C=C	115.5	7.6	11.2	8.3
		C-C-C	108.9	1.9	3.7	2.9
C5H8	1,4-Pentadiene Cs	C=C	1.339	-0.011	0.001	-0.008	q
		C-C	1.511	-0.021	-0.005	-0.025
		C-C=C	115.5	7.6	11.1	8.4
		C-C-C	108.9	2.0	3.7	2.8
C5H12	Neopentane	CC	1.539	-0.012	0.015	-0.018	f
		CH	1.120	-0.022	-0.011	-0.004
		HCC	110.0	1.3	1.7	0.3
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