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	hartrees
Energy at 0K	-2439.200559
Energy at 298.15K	-2439.202500
Nuclear repulsion energy	98.178931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3106	5.70
2	A'	3033	2992	17.54
3	A'	2203	2173	78.74
4	A'	1478	1458	12.52
5	A'	1320	1302	4.90
6	A'	1014	1000	29.04
7	A'	738	728	0.62
8	A'	544	537	0.42
9	A"	3156	3112	8.23
10	A"	1478	1457	10.78
11	A"	890	878	14.18
12	A"	188	186	9.28

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.432	0.000
C2	-0.032	1.574	0.000
H3	1.458	-0.532	0.000
H4	-1.089	1.875	0.000
H5	0.460	1.944	0.908
H6	0.460	1.944	-0.908

	Se1	C2	H3	H4	H5	H6
Se1		2.0056	1.4932	2.5367	2.5901	2.5901
C2	2.0056		2.5797	1.0985	1.0970	1.0970
H3	1.4932	2.5797		3.5036	2.8195	2.8195
H4	2.5367	1.0985	3.5036		1.7964	1.7964
H5	2.5901	1.0970	2.8195	1.7964		1.8164
H6	2.5901	1.0970	2.8195	1.7964	1.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.881	Se1	C2	H5	109.693
Se1	C2	H6	109.693	C2	Se1	H3	93.858
H4	C2	H5	109.817	H4	C2	H6	109.817
H5	C2	H6	111.769

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

using model chemistry: PBEPBE/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	0.065
2	C	-0.717
3	H	0.032
4	H	0.208
5	H	0.206
6	H	0.206

	x	y	z	Total
	0.757	1.432	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	4.544	-0.270	0.000
y	-0.270	5.661	0.000
z	0.000	0.000	2.727

<r²>	54.106
(<r²>)^1/2	7.356

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

using model chemistry: PBEPBE/6-31G

States and conformations

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