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	hartrees
Energy at 0K	-2443.277609
Energy at 298.15K	-2443.279516
HF Energy	-2443.277609
Nuclear repulsion energy	99.043277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3068	8.13
2	A'	3015	2972	22.03
3	A'	2311	2278	31.34
4	A'	1455	1434	7.69
5	A'	1290	1271	12.79
6	A'	986	971	15.94
7	A'	706	696	0.23
8	A'	547	539	0.13
9	A"	3117	3072	7.30
10	A"	1444	1423	4.09
11	A"	899	886	9.50
12	A"	171	169	5.70

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.427	0.000
C2	-0.032	1.559	0.000
H3	1.439	-0.550	0.000
H4	-1.083	1.855	0.000
H5	0.456	1.937	0.900
H6	0.456	1.937	-0.900

	Se1	C2	H3	H4	H5	H6
Se1		1.9863	1.4761	2.5130	2.5760	2.5760
C2	1.9863		2.5716	1.0921	1.0908	1.0908
H3	1.4761	2.5716		3.4855	2.8216	2.8216
H4	2.5130	1.0921	3.4855		1.7844	1.7844
H5	2.5760	1.0908	2.8216	1.7844		1.7992
H6	2.5760	1.0908	2.8216	1.7844	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.743	Se1	C2	H5	110.262
Se1	C2	H6	110.262	C2	Se1	H3	94.782
H4	C2	H5	109.660	H4	C2	H6	109.660
H5	C2	H6	111.113

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

using model chemistry: B97D3/TZVP

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	-0.092
2	C	-0.362
3	H	0.042
4	H	0.130
5	H	0.141
6	H	0.141

	x	y	z	Total
	0.543	1.359	0.000	1.464
CHELPG
AIM
ESP

	x	y	z
x	5.101	-0.231	0.000
y	-0.231	6.734	0.000
z	0.000	0.000	3.923

<r²>	53.416
(<r²>)^1/2	7.309

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

using model chemistry: B97D3/TZVP

States and conformations

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