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	hartrees
Energy at 0K	-2442.296439
Energy at 298.15K	-2442.298401
Nuclear repulsion energy	100.390069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3052	4.00
2	A'	3086	2960	16.20
3	A'	2417	2319	19.35
4	A'	1482	1421	7.25
5	A'	1316	1263	7.71
6	A'	1009	968	15.71
7	A'	722	692	0.16
8	A'	604	579	0.00
9	A"	3189	3059	3.00
10	A"	1470	1410	4.75
11	A"	921	884	7.60
12	A"	170	163	4.84

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.031	-0.420	0.000
C2	-0.031	1.532	0.000
H3	1.429	-0.559	0.000
H4	-1.076	1.830	0.000
H5	0.452	1.912	0.894
H6	0.452	1.912	-0.894

	Se1	C2	H3	H4	H5	H6
Se1		1.9524	1.4671	2.4815	2.5445	2.5445
C2	1.9524		2.5505	1.0868	1.0851	1.0851
H3	1.4671	2.5505		3.4621	2.8038	2.8038
H4	2.4815	1.0868	3.4621		1.7725	1.7725
H5	2.5445	1.0851	2.8038	1.7725		1.7881
H6	2.5445	1.0851	2.8038	1.7725	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.933	Se1	C2	H5	110.516
Se1	C2	H6	110.516	C2	Se1	H3	95.418
H4	C2	H5	109.394	H4	C2	H6	109.394
H5	C2	H6	110.954

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.090
2	C	-0.278
3	H	0.047
4	H	0.102
5	H	0.109
6	H	0.109

	x	y	z	Total
	0.517	1.361	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	5.289	-0.227	0.000
y	-0.227	6.776	0.000
z	0.000	0.000	4.466

<r²>	52.323
(<r²>)^1/2	7.233

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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