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	hartrees
Energy at 0K	-2442.123439
Energy at 298.15K	-2442.125452
HF Energy	-2442.123439
Nuclear repulsion energy	100.156870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3043	5.57
2	A'	3091	2952	18.35
3	A'	2443	2333	26.62
4	A'	1496	1429	9.14
5	A'	1338	1278	7.76
6	A'	1015	970	18.20
7	A'	725	692	0.54
8	A'	607	580	0.01
9	A"	3200	3056	4.55
10	A"	1477	1411	5.42
11	A"	931	889	9.23
12	A"	199	190	7.22

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.031	-0.422	0.000
C2	-0.031	1.538	0.000
H3	1.428	-0.552	0.000
H4	-1.077	1.839	0.000
H5	0.452	1.921	0.895
H6	0.452	1.921	-0.895

	Se1	C2	H3	H4	H5	H6
Se1		1.9600	1.4649	2.4910	2.5543	2.5543
C2	1.9600		2.5488	1.0880	1.0866	1.0866
H3	1.4649	2.5488		3.4626	2.8051	2.8051
H4	2.4910	1.0880	3.4626		1.7732	1.7732
H5	2.5543	1.0866	2.8051	1.7732		1.7891
H6	2.5543	1.0866	2.8051	1.7732	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	106.061	Se1	C2	H5	110.650
Se1	C2	H6	110.650	C2	Se1	H3	95.087
H4	C2	H5	109.261	H4	C2	H6	109.261
H5	C2	H6	110.827

All results from a given calculation for CH₃SeH (Methane selenol)

using model chemistry: wB97X-D/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Se	-0.084
2	C	-0.381
3	H	0.039
4	H	0.136
5	H	0.145
6	H	0.145

	x	y	z	Total
	0.594	1.375	0.000	1.498
CHELPG
AIM
ESP

	x	y	z
x	5.009	-0.241	0.000
y	-0.241	6.461	0.000
z	0.000	0.000	3.859

<r²>	52.584
(<r²>)^1/2	7.252

All results from a given calculation for CH3SeH (Methane selenol)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CH₃SeH (Methane selenol)