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	hartrees
Energy at 0K	-2441.696027
Energy at 298.15K	-2441.697924
Nuclear repulsion energy	99.463630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3073	4.50
2	A'	3001	2980	15.67
3	A'	2310	2294	20.82
4	A'	1428	1419	7.09
5	A'	1261	1252	7.76
6	A'	968	962	14.12
7	A'	693	688	0.05
8	A'	571	567	0.00
9	A"	3099	3078	3.31
10	A"	1418	1408	4.40
11	A"	884	878	7.72
12	A"	165	164	4.18

Atom	x (Å)	y (Å)	z (Å)
Se1	-0.032	-0.424	0.000
C2	-0.032	1.547	0.000
H3	1.445	-0.553	0.000
H4	-1.086	1.843	0.000
H5	0.455	1.930	0.902
H6	0.455	1.930	-0.902

	Se1	C2	H3	H4	H5	H6
Se1		1.9713	1.4825	2.5006	2.5674	2.5674
C2	1.9713		2.5670	1.0953	1.0937	1.0937
H3	1.4825	2.5670		3.4853	2.8209	2.8209
H4	2.5006	1.0953	3.4853		1.7874	1.7874
H5	2.5674	1.0937	2.8209	1.7874		1.8035
H6	2.5674	1.0937	2.8209	1.7874	1.8035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	H4	105.686	Se1	C2	H5	110.491
Se1	C2	H6	110.491	C2	Se1	H3	94.967
H4	C2	H5	109.476	H4	C2	H6	109.476
H5	C2	H6	111.072

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

using model chemistry: PBEPBE/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	-0.071
2	C	-0.322
3	H	0.040
4	H	0.113
5	H	0.120
6	H	0.120

	x	y	z	Total
	0.471	1.310	0.000	1.392
CHELPG
AIM
ESP

	x	y	z
x	5.469	-0.228	0.000
y	-0.228	7.003	0.000
z	0.000	0.000	4.593

<r²>	53.127
(<r²>)^1/2	7.289

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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