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	hartrees
Energy at 0K	-438.477070
Energy at 298.15K	-438.480903
HF Energy	-438.477070
Nuclear repulsion energy	55.797883

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'	3082	3050	8.96	69.62	0.75	0.86
2	A'	2991	2960	31.57	129.91	0.00	0.01
3	A'	2553	2526	15.74	148.55	0.38	0.55
4	A'	1455	1440	10.88	13.85	0.75	0.86
5	A'	1340	1326	7.38	3.77	0.62	0.76
6	A'	1077	1066	23.84	12.22	0.73	0.84
7	A'	783	775	1.06	8.67	0.44	0.61
8	A'	687	680	2.28	10.65	0.27	0.43
9	A"	3077	3045	11.70	75.56	0.75	0.86
10	A"	1448	1433	6.45	13.15	0.75	0.86
11	A"	960	950	14.87	4.97	0.75	0.86
12	A"	248	245	19.06	8.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.162	0.000
S2	-0.048	-0.671	0.000
H3	1.306	-0.828	0.000
H4	-1.103	1.464	0.000
H5	0.429	1.568	0.901
H6	0.429	1.568	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8332	2.4064	1.0978	1.0973	1.0973
S2	1.8332		1.3627	2.3824	2.4605	2.4605
H3	2.4064	1.3627		3.3252	2.7054	2.7054
H4	1.0978	2.3824	3.3252		1.7806	1.7806
H5	1.0973	2.4605	2.7054	1.7806		1.8015
H6	1.0973	2.4605	2.7054	1.7806	1.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.585	S2	C1	H4	106.006
S2	C1	H5	111.726	S2	C1	H6	111.726
H4	C1	H5	108.418	H4	C1	H6	108.418
H5	C1	H6	110.347

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBEultrafine/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	-0.799
2	S	-0.119
3	H	0.159
4	H	0.254
5	H	0.252
6	H	0.252

	x	y	z	Total
	0.937	1.486	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	4.156	-0.192	0.000
y	-0.192	5.308	0.000
z	0.000	0.000	3.099

<r²>	41.196
(<r²>)^1/2	6.418

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)