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	hartrees
Energy at 0K	-438.756771
Energy at 298.15K	-438.760629
HF Energy	-438.756771
Nuclear repulsion energy	56.149658

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'	3136	3036	8.55	62.60	0.75	0.86
2	A'	3049	2952	25.48	147.82	0.00	0.00
3	A'	2686	2601	4.94	128.11	0.28	0.44
4	A'	1498	1451	6.65	8.19	0.75	0.86
5	A'	1358	1315	8.05	0.79	0.44	0.61
6	A'	1097	1062	10.43	5.75	0.73	0.85
7	A'	792	766	0.42	6.79	0.33	0.50
8	A'	701	679	2.34	12.84	0.22	0.36
9	A"	3135	3035	10.49	67.34	0.75	0.86
10	A"	1487	1439	3.87	7.94	0.75	0.86
11	A"	971	940	4.13	2.37	0.75	0.86
12	A"	246	238	13.11	4.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.668	0.000
H3	1.287	-0.830	0.000
H4	-1.095	1.458	0.000
H5	0.432	1.550	0.895
H6	0.432	1.550	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8265	2.3953	1.0891	1.0883	1.0883
S2	1.8265		1.3444	2.3693	2.4393	2.4393
H3	2.3953	1.3444		3.3027	2.6827	2.6827
H4	1.0891	2.3693	3.3027		1.7728	1.7728
H5	1.0883	2.4393	2.6827	1.7728		1.7895
H6	1.0883	2.4393	2.6827	1.7728	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.946	S2	C1	H4	105.918
S2	C1	H5	111.075	S2	C1	H6	111.075
H4	C1	H5	109.012	H4	C1	H6	109.012
H5	C1	H6	110.602

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/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	C	-0.211
2	S	-0.156
3	H	0.074
4	H	0.096
5	H	0.099
6	H	0.099

	x	y	z	Total
	0.734	1.409	0.000	1.589
CHELPG
AIM
ESP

	x	y	z
x	4.480	-0.210	0.000
y	-0.210	5.779	0.000
z	0.000	0.000	3.739

<r²>	40.530
(<r²>)^1/2	6.366

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)