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	hartrees
Energy at 0K	-2439.429261
Energy at 298.15K	-2439.431233
HF Energy	-2439.429261
Nuclear repulsion energy	99.327590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3070	5.19
2	A'	3022	2972	16.19
3	A'	2347	2308	30.86
4	A'	1467	1443	8.23
5	A'	1294	1273	9.99
6	A'	990	973	18.65
7	A'	716	704	0.10
8	A'	567	558	0.12
9	A"	3129	3078	4.86
10	A"	1460	1435	4.61
11	A"	886	872	9.74
12	A"	216	212	5.34

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.424	0.000
C2	-0.032	1.546	0.000
H3	1.460	-0.543	0.000
H4	-1.090	1.845	0.000
H5	0.455	1.928	0.907
H6	0.455	1.928	-0.907

	Se1	C2	H3	H4	H5	H6
Se1		1.9702	1.4970	2.5043	2.5677	2.5677
C2	1.9702		2.5674	1.0995	1.0980	1.0980
H3	1.4970	2.5674		3.4943	2.8176	2.8176
H4	2.5043	1.0995	3.4943		1.7936	1.7936
H5	2.5677	1.0980	2.8176	1.7936		1.8133
H6	2.5677	1.0980	2.8176	1.7936	1.8133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.816	Se1	C2	H5	110.367
Se1	C2	H6	110.367	C2	Se1	H3	94.559
H4	C2	H5	109.410	H4	C2	H6	109.410
H5	C2	H6	111.316

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

using model chemistry: PBEPBEultrafine/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	-0.154
2	C	-0.566
3	H	0.126
4	H	0.196
5	H	0.199
6	H	0.199

	x	y	z	Total
	0.534	1.357	0.000	1.458
CHELPG
AIM
ESP

	x	y	z
x	4.756	-0.234	-0.004
y	-0.234	5.888	0.001
z	-0.004	0.001	3.912

<r²>	52.873
(<r²>)^1/2	7.271

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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