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	hartrees
Energy at 0K	-2442.112837
Energy at 298.15K	-2442.114805
HF Energy	-2442.112837
Nuclear repulsion energy	99.438039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3048	6.21
2	A'	3068	2962	19.91
3	A'	2373	2291	29.61
4	A'	1486	1434	8.43
5	A'	1325	1279	11.48
6	A'	1007	972	17.14
7	A'	717	692	0.39
8	A'	572	552	0.08
9	A"	3165	3055	5.22
10	A"	1474	1423	4.75
11	A"	919	887	9.43
12	A"	189	182	5.98

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.425	0.000
C2	-0.032	1.552	0.000
H3	1.434	-0.559	0.000
H4	-1.078	1.849	0.000
H5	0.453	1.932	0.895
H6	0.453	1.932	-0.895

	Se1	C2	H3	H4	H5	H6
Se1		1.9772	1.4718	2.5038	2.5680	2.5680
C2	1.9772		2.5697	1.0880	1.0865	1.0865
H3	1.4718	2.5697		3.4800	2.8231	2.8231
H4	2.5038	1.0880	3.4800		1.7753	1.7753
H5	2.5680	1.0865	2.8231	1.7753		1.7902
H6	2.5680	1.0865	2.8231	1.7753	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.863	Se1	C2	H5	110.499
Se1	C2	H6	110.499	C2	Se1	H3	95.199
H4	C2	H5	109.453	H4	C2	H6	109.453
H5	C2	H6	110.939

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

using model chemistry: B3LYP/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	-0.077
2	C	-0.373
3	H	0.034
4	H	0.131
5	H	0.142
6	H	0.142

	x	y	z	Total
	0.552	1.347	0.000	1.455
CHELPG
AIM
ESP

	x	y	z
x	5.058	-0.244	0.000
y	-0.244	6.652	0.000
z	0.000	0.000	3.884

<r²>	53.276
(<r²>)^1/2	7.299

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

using model chemistry: B3LYP/TZVP

States and conformations

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