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	hartrees
Energy at 0K	-438.157659
Energy at 298.15K	-438.161536
HF Energy	-437.764374
Nuclear repulsion energy	56.570985

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'	3198	3037	3.63	50.46	0.75	0.85
2	A'	3095	2940	18.48	155.29	0.00	0.01
3	A'	2770	2631	0.33	124.27	0.19	0.32
4	A'	1508	1432	7.41	4.03	0.75	0.86
5	A'	1368	1299	4.78	0.52	0.04	0.08
6	A'	1105	1050	10.50	1.61	0.63	0.77
7	A'	812	771	0.27	7.92	0.16	0.28
8	A'	740	703	1.49	13.04	0.18	0.30
9	A"	3202	3041	2.87	58.57	0.75	0.86
10	A"	1494	1419	4.46	3.90	0.75	0.86
11	A"	987	937	4.21	0.07	0.75	0.86
12	A"	240	228	11.13	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.148	0.000
S2	-0.048	-0.662	0.000
H3	1.277	-0.821	0.000
H4	-1.091	1.449	0.000
H5	0.430	1.541	0.891
H6	0.430	1.541	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8098	2.3728	1.0858	1.0844	1.0844
S2	1.8098		1.3343	2.3551	2.4236	2.4236
H3	2.3728	1.3343		3.2803	2.6625	2.6625
H4	1.0858	2.3551	3.2803		1.7644	1.7644
H5	1.0844	2.4236	2.6625	1.7644		1.7818
H6	1.0844	2.4236	2.6625	1.7644	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.831	S2	C1	H4	106.130
S2	C1	H5	111.245	S2	C1	H6	111.245
H4	C1	H5	108.790	H4	C1	H6	108.790
H5	C1	H6	110.489

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: MP2/aug-cc-pVQZ

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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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)