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	hartrees
Energy at 0K	-438.508656
Energy at 298.15K	-438.512539
HF Energy	-438.419570
Nuclear repulsion energy	56.142867

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	3174	9.85	68.78	0.75	0.86
2	A'	3084	3084	31.33	119.05	0.00	0.01
3	A'	2657	2657	15.49	151.84	0.39	0.56
4	A'	1522	1522	9.49	13.53	0.75	0.86
5	A'	1411	1411	8.89	1.86	0.72	0.84
6	A'	1127	1127	24.01	11.68	0.72	0.84
7	A'	814	814	1.39	7.09	0.49	0.65
8	A'	718	718	2.35	15.93	0.27	0.43
9	A"	3172	3172	12.35	73.48	0.75	0.86
10	A"	1512	1512	5.78	12.75	0.75	0.86
11	A"	1007	1007	12.82	4.31	0.75	0.86
12	A"	249	249	18.61	8.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.157	0.000
S2	-0.048	-0.668	0.000
H3	1.289	-0.828	0.000
H4	-1.092	1.463	0.000
H5	0.430	1.557	0.892
H6	0.430	1.557	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8255	2.3934	1.0883	1.0877	1.0877
S2	1.8255		1.3466	2.3738	2.4441	2.4441
H3	2.3934	1.3466		3.3047	2.6870	2.6870
H4	1.0883	2.3738	3.3047		1.7665	1.7665
H5	1.0877	2.4441	2.6870	1.7665		1.7841
H6	1.0877	2.4441	2.6870	1.7665	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.805	S2	C1	H4	106.340
S2	C1	H5	111.536	S2	C1	H6	111.536
H4	C1	H5	108.541	H4	C1	H6	108.541
H5	C1	H6	110.185

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/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	-0.772
2	S	-0.104
3	H	0.144
4	H	0.245
5	H	0.243
6	H	0.243

	x	y	z	Total
	0.941	1.474	0.000	1.749
CHELPG
AIM
ESP

	x	y	z
x	4.029	-0.196	0.001
y	-0.196	5.138	0.001
z	0.001	0.001	3.014

<r²>	40.953
(<r²>)^1/2	6.399

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)