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	hartrees
Energy at 0K	-2439.330455
Energy at 298.15K	-2439.332466
HF Energy	-2439.249325
Nuclear repulsion energy	99.752704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3055	5.78
2	A'	3120	2962	17.89
3	A'	2413	2291	29.25
4	A'	1538	1460	6.82
5	A'	1366	1296	13.77
6	A'	1035	982	18.59
7	A'	742	704	0.37
8	A'	584	554	0.28
9	A"	3229	3065	5.38
10	A"	1529	1451	3.97
11	A"	932	885	8.23
12	A"	209	198	5.71

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.423	0.000
C2	-0.032	1.542	0.000
H3	1.450	-0.546	0.000
H4	-1.080	1.842	0.000
H5	0.453	1.921	0.898
H6	0.453	1.921	-0.898

	Se1	C2	H3	H4	H5	H6
Se1		1.9654	1.4868	2.4956	2.5567	2.5567
C2	1.9654		2.5606	1.0897	1.0885	1.0885
H3	1.4868	2.5606		3.4785	2.8083	2.8083
H4	2.4956	1.0897	3.4785		1.7781	1.7781
H5	2.5567	1.0885	2.8083	1.7781		1.7955
H6	2.5567	1.0885	2.8083	1.7781	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.955	Se1	C2	H5	110.370
Se1	C2	H6	110.370	C2	Se1	H3	94.742
H4	C2	H5	109.434	H4	C2	H6	109.434
H5	C2	H6	111.139

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

using model chemistry: B2PLYP/6-31G*

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	-0.160
2	C	-0.532
3	H	0.124
4	H	0.187
5	H	0.190
6	H	0.190

	x	y	z	Total
	0.578	1.390	0.000	1.505
CHELPG
AIM
ESP

	x	y	z
x	4.653	-0.248	0.000
y	-0.248	5.771	0.000
z	0.000	0.000	3.798

<r²>	52.736
(<r²>)^1/2	7.262

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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