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	hartrees
Energy at 0K	-438.726015
Energy at 298.15K	-438.729827
HF Energy	-438.726015
Nuclear repulsion energy	56.084941

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'	3084	3044	9.17	57.26	0.75	0.86
2	A'	2997	2958	28.27	145.63	0.00	0.01
3	A'	2643	2609	3.69	119.09	0.24	0.39
4	A'	1460	1441	7.27	4.76	0.75	0.86
5	A'	1329	1312	6.38	0.18	0.18	0.30
6	A'	1077	1063	10.18	2.42	0.72	0.83
7	A'	789	779	0.33	6.42	0.22	0.36
8	A'	677	669	1.63	14.04	0.17	0.29
9	A"	3081	3041	9.23	71.09	0.75	0.86
10	A"	1448	1429	3.90	4.60	0.75	0.86
11	A"	956	943	4.72	0.21	0.75	0.86
12	A"	230	227	10.75	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.668	0.000
H3	1.287	-0.831	0.000
H4	-1.097	1.461	0.000
H5	0.432	1.555	0.896
H6	0.432	1.555	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8274	2.3961	1.0921	1.0913	1.0913
S2	1.8274		1.3451	2.3740	2.4445	2.4445
H3	2.3961	1.3451		3.3073	2.6875	2.6875
H4	1.0921	2.3740	3.3073		1.7757	1.7757
H5	1.0913	2.4445	2.6875	1.7757		1.7930
H6	1.0913	2.4445	2.6875	1.7757	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.924	S2	C1	H4	106.056
S2	C1	H5	111.249	S2	C1	H6	111.249
H4	C1	H5	108.834	H4	C1	H6	108.834
H5	C1	H6	110.468

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.302
2	S	-0.279
3	H	0.138
4	H	0.145
5	H	0.149
6	H	0.149

	x	y	z	Total
	0.677	1.395	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	4.882	-0.164	0.000
y	-0.164	6.331	0.000
z	0.000	0.000	4.987

<r²>	40.739
(<r²>)^1/2	6.383

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)