Table 9.74: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
C2SeH6	Ethyl selanol (anti)	Se-H	1.440	0.026			EE
		Se-C	1.962	-0.006
		H-Se-C	93.5	6.4
		Se-C-C	108.7	-8.5
C2SeH6	Dimethylselenium	Se-C	1.943	0.005			FF
		C-Se-C	96.2	4.6
C4SeH4	Selenophene	Se-C2	1.855	0.032			xxx
		C5-Se-C2	87.8	0.1
		C2-C3	1.369	-0.025
		Se-C2-C3	111.6	-1.5
		C2-H	1.070	0.014
		Se-C2-H2	121.7	-0.6
C4SeH8	Tetrahydroselenophene	Se-C2	1.963	-0.004			xxx
		C5-Se-C2	90.7	1.5
		C2-C3	1.549	-0.043
		Se-C2-C3	104.0	-0.1
SeO	Selenium oxide	Se-O	1.663	-0.063			GG
SeO2	Selenium dioxide	SeO	1.608	-0.003			ppp
		OSeO	113.8	-7.2
SeO3	Selenium trioxide	Se-O	1.688	-0.150			iii
CSeHN	Isoselenocyanic acid (Se=C=N-H)	Se=C	1.719	-0.079			iii
		C=N	1.191	0.005
		Se=C=N	175.0	0.0
		N-H	0.990	-0.014
		C=N-H	140.0	15.1
CSeS	Carbon sulfide selenide	C-S	1.533	-0.081			xxx
		C-Se	1.695	-0.110
CSeF2	Selenocarbonyl difluoride	C=Se	1.743	0.002			iii
		C-F	1.314	0.006
		F-C-F	107.5	-2.2
SeOF2	Selenyl fluoride	SeO	1.576	0.049			ss
		SeF	1.730	-0.006
		FSeO	104.8	-3.4
		FSeF	92.2	2.3
SeO2F2	Selenoyl fluoride	Se-F	1.685	0.020			iii
		F-Se-F	94.1	1.0
		Se-O	1.575	-0.017
		O-Se-O	126.2	3.7
SeF4	Selenium tetrafluoride	SeF	1.770	-0.034			ooo
		FSeF	169.2	-28.9
		SeF'	1.680	0.028
		F'SF'	100.5	11.5
CSeNOF5	Pentafluoro(isocyanato)selenium	Se-F	1.677	0.032			iii
		Se-N	1.789	0.053
		N=C	1.260	0.007
		Se-N=C	116.9	12.3
		C=O	1.187	-0.020
		N=C=O	172.9	-0.6
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