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	hartrees
Energy at 0K	-438.740197
Energy at 298.15K	-438.744059
HF Energy	-438.740197
Nuclear repulsion energy	56.549576

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'	3162	3162	5.42	53.86	0.75	0.86
2	A'	3072	3072	21.96	140.73	0.00	0.01
3	A'	2721	2721	1.42	117.91	0.24	0.39
4	A'	1489	1489	8.42	4.59	0.75	0.86
5	A'	1360	1360	3.59	0.18	0.11	0.19
6	A'	1102	1102	11.43	2.28	0.72	0.84
7	A'	807	807	0.30	7.51	0.21	0.34
8	A'	728	728	1.52	11.71	0.18	0.30
9	A"	3162	3162	5.27	65.39	0.75	0.86
10	A"	1477	1477	5.18	4.49	0.75	0.86
11	A"	976	976	4.94	0.20	0.75	0.86
12	A"	238	238	11.97	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.146	0.000
S2	-0.048	-0.661	0.000
H3	1.281	-0.831	0.000
H4	-1.092	1.449	0.000
H5	0.429	1.544	0.892
H6	0.429	1.544	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8077	2.3825	1.0876	1.0866	1.0866
S2	1.8077		1.3394	2.3547	2.4258	2.4258
H3	2.3825	1.3394		3.2911	2.6764	2.6764
H4	1.0876	2.3547	3.2911		1.7658	1.7658
H5	1.0866	2.4258	2.6764	1.7658		1.7843
H6	1.0866	2.4258	2.6764	1.7658	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.292	S2	C1	H4	106.154
S2	C1	H5	111.449	S2	C1	H6	111.449
H4	C1	H5	108.616	H4	C1	H6	108.616
H5	C1	H6	110.390

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.319
2	S	-0.259
3	H	0.139
4	H	0.144
5	H	0.147
6	H	0.147

	x	y	z	Total
	0.708	1.407	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	4.745	-0.167	0.000
y	-0.167	6.089	0.000
z	0.000	0.000	4.777

<r²>	40.191
(<r²>)^1/2	6.340

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)