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	hartrees
Energy at 0K	-438.707741
Energy at 298.15K	-438.711619
HF Energy	-438.707741
Nuclear repulsion energy	56.006842

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'	3169	3038	9.25	67.97	0.75	0.86
2	A'	3071	2944	27.33	123.78	0.00	0.01
3	A'	2709	2597	17.88	139.16	0.37	0.54
4	A'	1514	1452	8.01	17.27	0.75	0.86
5	A'	1385	1328	11.40	4.75	0.43	0.61
6	A'	1113	1067	20.61	17.63	0.72	0.83
7	A'	803	769	1.06	9.33	0.55	0.71
8	A'	705	676	3.04	12.53	0.29	0.45
9	A"	3164	3033	12.98	75.20	0.75	0.86
10	A"	1505	1442	4.79	19.24	0.75	0.86
11	A"	985	945	5.71	7.88	0.75	0.86
12	A"	260	250	18.63	4.80	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	1.287	-0.830	0.000
H4	-1.097	1.463	0.000
H5	0.433	1.557	0.896
H6	0.433	1.557	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8317	2.3981	1.0913	1.0911	1.0911
S2	1.8317		1.3450	2.3767	2.4484	2.4484
H3	2.3981	1.3450		3.3080	2.6897	2.6897
H4	1.0913	2.3767	3.3080		1.7752	1.7752
H5	1.0911	2.4484	2.6897	1.7752		1.7923
H6	1.0911	2.4484	2.6897	1.7752	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.842	S2	C1	H4	106.013
S2	C1	H5	111.259	S2	C1	H6	111.259
H4	C1	H5	108.861	H4	C1	H6	108.861
H5	C1	H6	110.438

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	-0.510
2	S	-0.054
3	H	0.071
4	H	0.168
5	H	0.163
6	H	0.163

	x	y	z	Total
	0.902	1.517	0.000	1.765
CHELPG
AIM
ESP

	x	y	z
x	3.891	-0.239	0.000
y	-0.239	4.859	0.000
z	0.000	0.000	3.148

<r²>	40.649
(<r²>)^1/2	6.376

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)