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	hartrees
Energy at 0K	-438.721171
Energy at 298.15K	-438.725059
HF Energy	-438.721171
Nuclear repulsion energy	56.293709

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'	3174	3029	8.72	67.68	0.75	0.86
2	A'	3080	2940	31.92	121.90	0.00	0.01
3	A'	2666	2544	13.22	149.21	0.38	0.55
4	A'	1508	1439	10.61	13.37	0.75	0.86
5	A'	1394	1330	7.02	2.43	0.68	0.81
6	A'	1120	1069	24.92	11.70	0.72	0.84
7	A'	812	775	1.15	8.05	0.45	0.62
8	A'	725	692	2.61	12.65	0.27	0.43
9	A"	3171	3026	11.72	72.89	0.75	0.86
10	A"	1499	1431	6.77	12.58	0.75	0.86
11	A"	997	952	13.71	4.47	0.75	0.86
12	A"	254	242	19.95	7.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.665	0.000
H3	1.291	-0.827	0.000
H4	-1.093	1.456	0.000
H5	0.427	1.554	0.893
H6	0.427	1.554	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8169	2.3888	1.0889	1.0884	1.0884
S2	1.8169		1.3482	2.3651	2.4386	2.4386
H3	2.3888	1.3482		3.3009	2.6851	2.6851
H4	1.0889	2.3651	3.3009		1.7660	1.7660
H5	1.0884	2.4386	2.6851	1.7660		1.7857
H6	1.0884	2.4386	2.6851	1.7660	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.887	S2	C1	H4	106.247
S2	C1	H5	111.677	S2	C1	H6	111.677
H4	C1	H5	108.408	H4	C1	H6	108.408
H5	C1	H6	110.240

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/6-311G*

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	-0.813
2	S	-0.119
3	H	0.159
4	H	0.259
5	H	0.257
6	H	0.257

	x	y	z	Total
	0.958	1.501	0.000	1.781
CHELPG
AIM
ESP

	x	y	z
x	4.000	-0.199	0.000
y	-0.199	5.092	0.000
z	0.000	0.000	3.005

<r²>	40.588
(<r²>)^1/2	6.371

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)