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	hartrees
Energy at 0K	-438.701117
Energy at 298.15K	-438.705001
HF Energy	-438.701117
Nuclear repulsion energy	55.985588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3171	3043	9.86	69.00	0.75	0.86
2	A'	3077	2952	28.53	119.68	0.00	0.01
3	A'	2708	2598	25.28	141.70	0.39	0.56
4	A'	1529	1467	8.47	17.78	0.75	0.86
5	A'	1400	1343	11.72	4.84	0.46	0.63
6	A'	1122	1076	21.86	18.45	0.72	0.84
7	A'	807	774	1.10	9.21	0.55	0.71
8	A'	708	679	3.12	12.61	0.29	0.45
9	A"	3165	3037	13.59	76.76	0.75	0.86
10	A"	1520	1458	5.09	19.70	0.75	0.86
11	A"	994	953	6.23	8.37	0.75	0.86
12	A"	264	253	19.03	4.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.162	0.000
S2	-0.048	-0.670	0.000
H3	1.289	-0.828	0.000
H4	-1.098	1.464	0.000
H5	0.433	1.558	0.896
H6	0.433	1.558	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8316	2.3975	1.0922	1.0922	1.0922
S2	1.8316		1.3464	2.3785	2.4498	2.4498
H3	2.3975	1.3464		3.3094	2.6895	2.6895
H4	1.0922	2.3785	3.3094		1.7763	1.7763
H5	1.0922	2.4498	2.6895	1.7763		1.7930
H6	1.0922	2.4498	2.6895	1.7763	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.754	S2	C1	H4	106.095
S2	C1	H5	111.311	S2	C1	H6	111.311
H4	C1	H5	108.819	H4	C1	H6	108.819
H5	C1	H6	110.340

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/6-31G*

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	-0.618
2	S	-0.086
3	H	0.103
4	H	0.204
5	H	0.199
6	H	0.199

	x	y	z	Total
	0.914	1.527	0.000	1.779
CHELPG
AIM
ESP

	x	y	z
x	3.847	-0.234	0.000
y	-0.234	4.797	0.000
z	0.000	0.000	3.100

<r²>	40.686
(<r²>)^1/2	6.379

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)