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	hartrees
Energy at 0K	-437.726508
Energy at 298.15K	-437.730475
HF Energy	-437.726508
Nuclear repulsion energy	56.269331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3030	10.10
2	A'	3207	2938	34.88
3	A'	2852	2613	8.79
4	A'	1585	1452	6.86
5	A'	1461	1339	11.70
6	A'	1186	1087	13.40
7	A'	849	778	0.89
8	A'	759	696	4.54
9	A"	3307	3030	14.45
10	A"	1573	1441	4.57
11	A"	1043	956	4.23
12	A"	266	244	17.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.665	0.000
H3	1.279	-0.847	0.000
H4	-1.093	1.461	0.000
H5	0.434	1.548	0.893
H6	0.434	1.548	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8209	2.4025	1.0889	1.0882	1.0882
S2	1.8209		1.3390	2.3693	2.4353	2.4353
H3	2.4025	1.3390		3.3097	2.6927	2.6927
H4	1.0889	2.3693	3.3097		1.7714	1.7714
H5	1.0882	2.4353	2.6927	1.7714		1.7858
H6	1.0882	2.4353	2.6927	1.7714	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.820	S2	C1	H4	106.290
S2	C1	H5	111.164	S2	C1	H6	111.164
H4	C1	H5	108.909	H4	C1	H6	108.909
H5	C1	H6	110.278

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/cc-pCVDZ

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	C	-0.156
2	S	-0.127
3	H	0.070
4	H	0.074
5	H	0.069
6	H	0.069

	x	y	z	Total
	0.858	1.419	0.000	1.658
CHELPG
AIM
ESP

	x	y	z
x	3.917	-0.305	0.000
y	-0.305	5.000	0.000
z	0.000	0.000	2.857

<r²>	40.513
(<r²>)^1/2	6.365

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)