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	hartrees
Energy at 0K	-2442.125967
Energy at 298.15K	-2442.127918
Nuclear repulsion energy	100.168474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3043	4.19
2	A'	3070	2952	16.54
3	A'	2394	2302	20.16
4	A'	1474	1417	7.12
5	A'	1309	1258	8.02
6	A'	1003	964	15.35
7	A'	717	690	0.13
8	A'	595	572	0.00
9	A"	3172	3050	3.21
10	A"	1463	1407	4.64
11	A"	915	880	7.63
12	A"	169	162	4.66

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.031	-0.421	0.000
C2	-0.031	1.536	0.000
H3	1.432	-0.559	0.000
H4	-1.078	1.834	0.000
H5	0.453	1.917	0.895
H6	0.453	1.917	-0.895

	Se1	C2	H3	H4	H5	H6
Se1		1.9574	1.4697	2.4865	2.5498	2.5498
C2	1.9574		2.5553	1.0880	1.0864	1.0864
H3	1.4697	2.5553		3.4676	2.8085	2.8085
H4	2.4865	1.0880	3.4676		1.7748	1.7748
H5	2.5498	1.0864	2.8085	1.7748		1.7902
H6	2.5498	1.0864	2.8085	1.7748	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.909	Se1	C2	H5	110.503
Se1	C2	H6	110.503	C2	Se1	H3	95.365
H4	C2	H5	109.417	H4	C2	H6	109.417
H5	C2	H6	110.957

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.089
2	C	-0.292
3	H	0.049
4	H	0.106
5	H	0.113
6	H	0.113

	x	y	z	Total
	0.507	1.354	0.000	1.446
CHELPG
AIM
ESP

	x	y	z
x	5.321	-0.227	0.000
y	-0.227	6.823	0.000
z	0.000	0.000	4.481

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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