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	hartrees
Energy at 0K	-2442.201981
Energy at 298.15K	-2442.203944
Nuclear repulsion energy	100.086744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3041	7.13
2	A'	3090	2949	22.50
3	A'	2367	2260	23.73
4	A'	1503	1434	9.99
5	A'	1341	1280	8.54
6	A'	1018	972	21.33
7	A'	726	693	0.30
8	A'	599	572	0.02
9	A"	3194	3049	6.46
10	A"	1494	1426	6.70
11	A"	930	887	11.33
12	A"	173	165	5.99

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.422	0.000
C2	-0.032	1.535	0.000
H3	1.440	-0.550	0.000
H4	-1.077	1.839	0.000
H5	0.451	1.920	0.895
H6	0.451	1.920	-0.895

	Se1	C2	H3	H4	H5	H6
Se1		1.9571	1.4769	2.4906	2.5526	2.5526
C2	1.9571		2.5522	1.0884	1.0869	1.0869
H3	1.4769	2.5522		3.4699	2.8065	2.8065
H4	2.4906	1.0884	3.4699		1.7727	1.7727
H5	2.5526	1.0869	2.8065	1.7727		1.7894
H6	2.5526	1.0869	2.8065	1.7727	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	106.189	Se1	C2	H5	110.703
Se1	C2	H6	110.703	C2	Se1	H3	94.980
H4	C2	H5	109.158	H4	C2	H6	109.158
H5	C2	H6	110.800

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

using model chemistry: mPW1PW91/6-311G*

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	-0.135
2	C	-0.772
3	H	0.144
4	H	0.252
5	H	0.256
6	H	0.256

	x	y	z	Total
	0.575	1.377	0.000	1.492
CHELPG
AIM
ESP

	x	y	z
x	4.892	-0.237	0.000
y	-0.237	6.188	0.000
z	0.000	0.000	3.871

<r²>	52.566
(<r²>)^1/2	7.250

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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