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	hartrees
Energy at 0K	-2430.503330
Energy at 298.15K	-2430.505318
Nuclear repulsion energy	98.611121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3067	5.70
2	A'	3091	2983	18.40
3	A'	2152	2076	76.58
4	A'	1542	1488	12.71
5	A'	1390	1341	6.83
6	A'	1036	1000	30.06
7	A'	716	691	1.55
8	A'	589	568	0.18
9	A"	3184	3072	8.86
10	A"	1536	1482	10.22
11	A"	946	913	12.54
12	A"	187	180	7.18

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.429	0.000
C2	-0.032	1.563	0.000
H3	1.461	-0.548	0.000
H4	-1.080	1.868	0.000
H5	0.455	1.946	0.896
H6	0.455	1.946	-0.896

	Se1	C2	H3	H4	H5	H6
Se1		1.9926	1.4982	2.5246	2.5853	2.5853
C2	1.9926		2.5861	1.0911	1.0898	1.0898
H3	1.4982	2.5861		3.5061	2.8348	2.8348
H4	2.5246	1.0911	3.5061		1.7795	1.7795
H5	2.5853	1.0898	2.8348	1.7795		1.7929
H6	2.5853	1.0898	2.8348	1.7795	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	106.193	Se1	C2	H5	110.566
Se1	C2	H6	110.566	C2	Se1	H3	94.542
H4	C2	H5	109.360	H4	C2	H6	109.360
H5	C2	H6	110.684

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

using model chemistry: B3LYP/3-21G

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	0.146
2	C	-0.839
3	H	0.000
4	H	0.232
5	H	0.230
6	H	0.230

	x	y	z	Total
	0.619	1.232	0.000	1.379
CHELPG
AIM
ESP

	x	y	z
x	4.340	-0.314	0.000
y	-0.314	5.376	0.000
z	0.000	0.000	2.518

<r²>	53.748
(<r²>)^1/2	7.331

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

using model chemistry: B3LYP/3-21G

States and conformations

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