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	hartrees
Energy at 0K	-2439.500437
Energy at 298.15K	-2439.502429
HF Energy	-2439.500437
Nuclear repulsion energy	100.330546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3052	4.09
2	A'	3109	2955	16.61
3	A'	2413	2293	27.51
4	A'	1514	1438	8.66
5	A'	1347	1280	8.51
6	A'	1029	978	20.34
7	A'	745	708	0.26
8	A'	600	570	0.12
9	A"	3221	3061	3.78
10	A"	1506	1431	5.19
11	A"	923	877	9.57
12	A"	192	183	6.21

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.420	0.000
C2	-0.032	1.529	0.000
H3	1.446	-0.546	0.000
H4	-1.081	1.831	0.000
H5	0.453	1.909	0.899
H6	0.453	1.909	-0.899

	Se1	C2	H3	H4	H5	H6
Se1		1.9486	1.4827	2.4835	2.5431	2.5431
C2	1.9486		2.5473	1.0916	1.0900	1.0900
H3	1.4827	2.5473		3.4692	2.7971	2.7971
H4	2.4835	1.0916	3.4692		1.7792	1.7792
H5	2.5431	1.0900	2.7971	1.7792		1.7987
H6	2.5431	1.0900	2.7971	1.7792	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	106.098	Se1	C2	H5	110.422
Se1	C2	H6	110.422	C2	Se1	H3	94.897
H4	C2	H5	109.284	H4	C2	H6	109.284
H5	C2	H6	111.190

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

using model chemistry: PBE1PBE/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	-0.164
2	C	-0.607
3	H	0.136
4	H	0.210
5	H	0.212
6	H	0.212

	x	y	z	Total
	0.582	1.397	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	4.675	-0.245	0.000
y	-0.245	5.756	0.000
z	0.000	0.000	3.860

<r²>	52.138
(<r²>)^1/2	7.221

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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