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	hartrees
Energy at 0K	-438.487709
Energy at 298.15K	-438.491596
HF Energy	-438.396001
Nuclear repulsion energy	56.160652

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'	3207	3207	7.76	62.57	0.75	0.86
2	A'	3109	3109	24.40	109.55	0.00	0.01
3	A'	2747	2747	15.15	131.13	0.37	0.54
4	A'	1526	1526	7.81	17.09	0.75	0.86
5	A'	1408	1408	9.88	3.89	0.48	0.65
6	A'	1128	1128	20.86	16.63	0.72	0.83
7	A'	818	818	1.20	8.46	0.56	0.72
8	A'	725	725	2.26	13.83	0.28	0.44
9	A"	3205	3205	10.41	68.10	0.75	0.86
10	A"	1514	1514	4.88	19.03	0.75	0.86
11	A"	1003	1003	5.69	7.21	0.75	0.86
12	A"	251	251	17.91	4.53	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	1.283	-0.828	0.000
H4	-1.092	1.464	0.000
H5	0.431	1.556	0.892
H6	0.431	1.556	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8262	2.3907	1.0886	1.0881	1.0881
S2	1.8262		1.3403	2.3747	2.4439	2.4439
H3	2.3907	1.3403		3.3012	2.6843	2.6843
H4	1.0886	2.3747	3.3012		1.7681	1.7681
H5	1.0881	2.4439	2.6843	1.7681		1.7842
H6	1.0881	2.4439	2.6843	1.7681	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.857	S2	C1	H4	106.354
S2	C1	H5	111.460	S2	C1	H6	111.460
H4	C1	H5	108.640	H4	C1	H6	108.640
H5	C1	H6	110.140

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/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	-0.462
2	S	-0.035
3	H	0.058
4	H	0.150
5	H	0.145
6	H	0.145

	x	y	z	Total
	0.889	1.453	0.000	1.704
CHELPG
AIM
ESP

	x	y	z
x	3.825	-0.235	0.001
y	-0.235	4.762	0.001
z	0.001	0.001	3.103

<r²>	40.624
(<r²>)^1/2	6.374

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)