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	hartrees
Energy at 0K	-438.688784
Energy at 298.15K	-438.692672
HF Energy	-438.688784
Nuclear repulsion energy	56.246810

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'	3199	3033	6.09	66.06	0.75	0.86
2	A'	3100	2940	24.56	113.42	0.00	0.01
3	A'	2734	2593	20.44	138.60	0.39	0.56
4	A'	1520	1442	10.29	17.70	0.75	0.86
5	A'	1404	1331	6.40	4.76	0.49	0.65
6	A'	1126	1068	23.45	17.46	0.71	0.83
7	A'	818	776	1.00	9.72	0.54	0.70
8	A'	733	695	2.47	11.30	0.28	0.44
9	A"	3194	3029	8.76	72.93	0.75	0.86
10	A"	1511	1433	7.06	19.61	0.75	0.86
11	A"	1001	949	7.76	7.64	0.75	0.86
12	A"	255	242	20.55	4.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.666	0.000
H3	1.287	-0.829	0.000
H4	-1.095	1.460	0.000
H5	0.430	1.555	0.894
H6	0.430	1.555	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8185	2.3891	1.0912	1.0910	1.0910
S2	1.8185		1.3448	2.3697	2.4413	2.4413
H3	2.3891	1.3448		3.3033	2.6860	2.6860
H4	1.0912	2.3697	3.3033		1.7707	1.7707
H5	1.0910	2.4413	2.6860	1.7707		1.7886
H6	1.0910	2.4413	2.6860	1.7707	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.954	S2	C1	H4	106.356
S2	C1	H5	111.631	S2	C1	H6	111.631
H4	C1	H5	108.474	H4	C1	H6	108.474
H5	C1	H6	110.109

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/6-31G*

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	-0.668
2	S	-0.082
3	H	0.111
4	H	0.216
5	H	0.211
6	H	0.211

	x	y	z	Total
	0.938	1.509	0.000	1.777
CHELPG
AIM
ESP

	x	y	z
x	3.811	-0.234	0.000
y	-0.234	4.718	0.000
z	0.000	0.000	3.086

<r²>	40.387
(<r²>)^1/2	6.355

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)