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	hartrees
Energy at 0K	-438.734441
Energy at 298.15K	-438.738322
HF Energy	-438.734441
Nuclear repulsion energy	56.022033

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'	3147	3031	12.49	70.13	0.75	0.86
2	A'	3057	2944	34.98	126.31	0.00	0.01
3	A'	2636	2539	16.57	150.18	0.38	0.56
4	A'	1516	1460	9.02	13.47	0.75	0.86
5	A'	1390	1338	11.97	2.17	0.66	0.79
6	A'	1116	1074	23.44	12.36	0.73	0.84
7	A'	800	770	1.13	7.67	0.47	0.64
8	A'	699	673	3.20	14.35	0.27	0.43
9	A"	3143	3027	16.17	75.60	0.75	0.86
10	A"	1508	1452	5.14	12.73	0.75	0.86
11	A"	991	954	11.63	4.84	0.75	0.86
12	A"	262	252	18.50	7.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.161	0.000
S2	-0.048	-0.670	0.000
H3	1.293	-0.828	0.000
H4	-1.096	1.460	0.000
H5	0.430	1.557	0.895
H6	0.430	1.557	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8304	2.3983	1.0899	1.0895	1.0895
S2	1.8304		1.3503	2.3738	2.4472	2.4472
H3	2.3983	1.3503		3.3078	2.6895	2.6895
H4	1.0899	2.3738	3.3078		1.7719	1.7719
H5	1.0895	2.4472	2.6895	1.7719		1.7903
H6	1.0895	2.4472	2.6895	1.7719	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.718	S2	C1	H4	105.952
S2	C1	H5	111.336	S2	C1	H6	111.336
H4	C1	H5	108.780	H4	C1	H6	108.780
H5	C1	H6	110.494

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/6-311G*

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	-0.755
2	S	-0.128
3	H	0.153
4	H	0.244
5	H	0.242
6	H	0.242

	x	y	z	Total
	0.937	1.524	0.000	1.789
CHELPG
AIM
ESP

	x	y	z
x	4.031	-0.200	0.000
y	-0.200	5.183	0.000
z	0.000	0.000	3.017

<r²>	40.889
(<r²>)^1/2	6.394

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)