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	hartrees
Energy at 0K	-438.681972
Energy at 298.15K	-438.685772
HF Energy	-438.681972
Nuclear repulsion energy	55.383215

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'	3064	3056	12.51	71.74	0.75	0.86
2	A'	2982	2974	33.59	127.39	0.00	0.01
3	A'	2514	2508	21.83	152.03	0.39	0.56
4	A'	1467	1463	9.43	13.77	0.75	0.86
5	A'	1345	1342	11.10	2.39	0.66	0.80
6	A'	1077	1074	22.17	12.62	0.73	0.85
7	A'	779	777	1.07	7.49	0.49	0.66
8	A'	652	651	2.49	15.11	0.27	0.43
9	A"	3060	3053	15.03	76.76	0.75	0.86
10	A"	1460	1456	5.36	13.06	0.75	0.86
11	A"	960	957	13.60	4.98	0.75	0.86
12	A"	236	235	16.26	8.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.177	0.000
S2	-0.049	-0.679	0.000
H3	1.307	-0.835	0.000
H4	-1.103	1.478	0.000
H5	0.432	1.577	0.900
H6	0.432	1.577	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8560	2.4257	1.0961	1.0956	1.0956
S2	1.8560		1.3641	2.4007	2.4754	2.4754
H3	2.4257	1.3641		3.3396	2.7182	2.7182
H4	1.0961	2.4007	3.3396		1.7816	1.7816
H5	1.0956	2.4754	2.7182	1.7816		1.7999
H6	1.0956	2.4754	2.7182	1.7816	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.557	S2	C1	H4	105.938
S2	C1	H5	111.379	S2	C1	H6	111.379
H4	C1	H5	108.761	H4	C1	H6	108.761
H5	C1	H6	110.458

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/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	-0.735
2	S	-0.106
3	H	0.140
4	H	0.234
5	H	0.233
6	H	0.233

	x	y	z	Total
	0.889	1.471	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	4.210	-0.195	0.000
y	-0.195	5.437	0.000
z	0.000	0.000	3.121

<r²>	41.809
(<r²>)^1/2	6.466

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)