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	hartrees
Energy at 0K	-438.675572
Energy at 298.15K	-438.679438
HF Energy	-438.675572
Nuclear repulsion energy	56.097060

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'	3158	3046	6.73	67.09	0.75	0.86
2	A'	3064	2955	25.29	143.90	0.00	0.01
3	A'	2684	2588	7.29	140.95	0.32	0.48
4	A'	1483	1430	9.48	13.79	0.75	0.85
5	A'	1364	1316	6.05	3.59	0.43	0.60
6	A'	1094	1055	15.56	11.85	0.67	0.80
7	A'	801	772	1.20	8.12	0.38	0.55
8	A'	714	688	2.31	12.85	0.30	0.46
9	A"	3155	3042	9.38	70.64	0.75	0.86
10	A"	1470	1418	5.83	15.81	0.75	0.86
11	A"	974	939	6.87	5.90	0.75	0.86
12	A"	247	239	19.43	5.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.668	0.000
H3	1.291	-0.830	0.000
H4	-1.094	1.462	0.000
H5	0.430	1.556	0.894
H6	0.430	1.556	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8267	2.3978	1.0894	1.0889	1.0889
S2	1.8267		1.3493	2.3734	2.4444	2.4444
H3	2.3978	1.3493		3.3086	2.6900	2.6900
H4	1.0894	2.3734	3.3086		1.7696	1.7696
H5	1.0889	2.4444	2.6900	1.7696		1.7878
H6	1.0889	2.4444	2.6900	1.7696	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.897	S2	C1	H4	106.181
S2	C1	H5	111.415	S2	C1	H6	111.415
H4	C1	H5	108.658	H4	C1	H6	108.658
H5	C1	H6	110.354

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/TZVP

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	-0.396
2	S	-0.140
3	H	0.089
4	H	0.147
5	H	0.150
6	H	0.150

	x	y	z	Total
	0.883	1.461	0.000	1.707
CHELPG
AIM
ESP

	x	y	z
x	4.183	-0.234	0.000
y	-0.234	5.329	0.000
z	0.000	0.000	3.306

<r²>	40.623
(<r²>)^1/2	6.374

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)