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	hartrees
Energy at 0K	-2442.168394
Energy at 298.15K	-2442.170339
Nuclear repulsion energy	99.728423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3051	4.66
2	A'	3061	2966	17.53
3	A'	2367	2294	19.05
4	A'	1483	1437	6.91
5	A'	1316	1275	8.95
6	A'	1004	972	13.01
7	A'	713	691	0.15
8	A'	578	560	0.03
9	A"	3156	3058	2.64
10	A"	1472	1426	4.10
11	A"	917	889	5.88
12	A"	174	168	3.13

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.424	0.000
C2	-0.032	1.546	0.000
H3	1.433	-0.563	0.000
H4	-1.076	1.843	0.000
H5	0.453	1.925	0.894
H6	0.453	1.925	-0.894

	Se1	C2	H3	H4	H5	H6
Se1		1.9702	1.4710	2.4962	2.5591	2.5591
C2	1.9702		2.5677	1.0862	1.0846	1.0846
H3	1.4710	2.5677		3.4764	2.8190	2.8190
H4	2.4962	1.0862	3.4764		1.7732	1.7732
H5	2.5591	1.0846	2.8190	1.7732		1.7873
H6	2.5591	1.0846	2.8190	1.7732	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.857	Se1	C2	H5	110.415
Se1	C2	H6	110.415	C2	Se1	H3	95.424
H4	C2	H5	109.533	H4	C2	H6	109.533
H5	C2	H6	110.957

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.211
2	C	-0.987
3	H	-0.029
4	H	0.275
5	H	0.265
6	H	0.265

	x	y	z	Total
	0.426	1.322	0.000	1.389
CHELPG
AIM
ESP

	x	y	z
x	6.073	-0.199	0.000
y	-0.199	7.739	0.000
z	0.000	0.000	6.133

<r²>	53.087
(<r²>)^1/2	7.286

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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