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	hartrees
Energy at 0K	-2440.024755
Energy at 298.15K	-2440.026729
Nuclear repulsion energy	100.533025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3057	4.18
2	A'	3106	2955	16.94
3	A'	2492	2371	24.83
4	A'	1500	1428	8.00
5	A'	1337	1272	9.31
6	A'	1032	982	19.81
7	A'	757	720	0.24
8	A'	597	568	0.15
9	A"	3222	3065	3.85
10	A"	1492	1419	4.68
11	A"	923	879	9.08
12	A"	174	166	6.58

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.031	-0.420	0.000
C2	-0.031	1.530	0.000
H3	1.419	-0.552	0.000
H4	-1.078	1.831	0.000
H5	0.453	1.909	0.898
H6	0.453	1.909	-0.898

	Se1	C2	H3	H4	H5	H6
Se1		1.9504	1.4560	2.4829	2.5423	2.5423
C2	1.9504		2.5378	1.0893	1.0879	1.0879
H3	1.4560	2.5378		3.4521	2.7925	2.7925
H4	2.4829	1.0893	3.4521		1.7763	1.7763
H5	2.5423	1.0879	2.7925	1.7763		1.7961
H6	2.5423	1.0879	2.7925	1.7763	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	106.041	Se1	C2	H5	110.353
Se1	C2	H6	110.353	C2	Se1	H3	95.221
H4	C2	H5	109.340	H4	C2	H6	109.340
H5	C2	H6	111.269

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

using model chemistry: mPW1PW91/6-31G**

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	-0.142
2	C	-0.478
3	H	0.106
4	H	0.170
5	H	0.172
6	H	0.172

	x	y	z	Total
	0.594	1.397	0.000	1.518
CHELPG
AIM
ESP

	x	y	z
x	4.630	-0.238	0.000
y	-0.238	5.814	0.000
z	0.000	0.000	3.896

<r²>	52.033
(<r²>)^1/2	7.213

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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