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	hartrees
Energy at 0K	-2442.162367
Energy at 298.15K	-2442.164346
HF Energy	-2442.162367
Nuclear repulsion energy	99.645898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3047	4.64
2	A'	3063	2963	17.52
3	A'	2402	2324	19.05
4	A'	1482	1434	6.86
5	A'	1315	1272	9.11
6	A'	1002	970	12.95
7	A'	712	689	0.16
8	A'	579	560	0.03
9	A"	3157	3054	2.63
10	A"	1471	1423	4.06
11	A"	917	887	5.86
12	A"	195	189	3.15

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.425	0.000
C2	-0.032	1.549	0.000
H3	1.434	-0.564	0.000
H4	-1.076	1.848	0.000
H5	0.452	1.931	0.894
H6	0.452	1.931	-0.894

	Se1	C2	H3	H4	H5	H6
Se1		1.9742	1.4723	2.5017	2.5652	2.5652
C2	1.9742		2.5721	1.0866	1.0851	1.0851
H3	1.4723	2.5721		3.4817	2.8262	2.8262
H4	2.5017	1.0866	3.4817		1.7721	1.7721
H5	2.5652	1.0851	2.8262	1.7721		1.7870
H6	2.5652	1.0851	2.8262	1.7721	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.970	Se1	C2	H5	110.568
Se1	C2	H6	110.568	C2	Se1	H3	95.430
H4	C2	H5	109.371	H4	C2	H6	109.371
H5	C2	H6	110.862

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

using model chemistry: B3LYPultrafine/aug-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	0.193
2	C	-0.730
3	H	-0.098
4	H	0.212
5	H	0.212
6	H	0.212

	x	y	z	Total
	0.430	1.328	0.000	1.396
CHELPG
AIM
ESP

	x	y	z
x	6.043	-0.199	0.000
y	-0.199	7.728	0.000
z	0.000	0.000	6.104

<r²>	53.154
(<r²>)^1/2	7.291

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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