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	hartrees
Energy at 0K	-18.196990
Energy at 298.15K	-18.200824
HF Energy	-18.196990
Nuclear repulsion energy	21.153131

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'	3159	3051	20.20	69.40	0.75	0.86
2	A'	3066	2960	37.23	145.83	0.01	0.02
3	A'	2656	2565	27.41	148.02	0.38	0.55
4	A'	1484	1433	9.23	16.10	0.75	0.85
5	A'	1361	1315	8.89	1.88	0.72	0.84
6	A'	1096	1058	22.17	18.19	0.73	0.85
7	A'	788	761	0.79	7.19	0.49	0.66
8	A'	696	673	3.25	20.56	0.29	0.45
9	A"	3154	3045	28.08	72.41	0.75	0.86
10	A"	1475	1425	7.26	17.21	0.75	0.86
11	A"	964	931	9.51	10.12	0.75	0.86
12	A"	246	238	20.21	9.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.175	0.000
S2	-0.049	-0.677	0.000
H3	1.304	-0.835	0.000
H4	-1.107	1.479	0.000
H5	0.437	1.573	0.904
H6	0.437	1.573	-0.904

	C1	S2	H3	H4	H5	H6
C1		1.8518	2.4222	1.1010	1.1008	1.1008
S2	1.8518		1.3618	2.4016	2.4733	2.4733
H3	2.4222	1.3618		3.3413	2.7142	2.7142
H4	1.1010	2.4016	3.3413		1.7914	1.7914
H5	1.1008	2.4733	2.7142	1.7914		1.8080
H6	1.1008	2.4733	2.7142	1.7914	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.638	S2	C1	H4	106.033
S2	C1	H5	111.227	S2	C1	H6	111.227
H4	C1	H5	108.894	H4	C1	H6	108.894
H5	C1	H6	110.421

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/CEP-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	-0.488
2	S	-0.187
3	H	0.114
4	H	0.184
5	H	0.189
6	H	0.189

	x	y	z	Total
	0.959	1.526	0.000	1.802
CHELPG
AIM
ESP

	x	y	z
x	3.656	-0.204	0.000
y	-0.204	5.213	0.000
z	0.000	0.000	2.495

<r²>	33.404
(<r²>)^1/2	5.780

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)