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	hartrees
Energy at 0K	-438.735674
Energy at 298.15K	-438.739485
HF Energy	-438.735674
Nuclear repulsion energy	56.034108

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'	3085	3085	9.27	60.95	0.75	0.86
2	A'	2997	2997	28.11	160.49	0.00	0.01
3	A'	2633	2633	4.80	124.26	0.26	0.41
4	A'	1459	1459	6.93	6.22	0.75	0.86
5	A'	1328	1328	6.63	0.45	0.41	0.58
6	A'	1076	1076	9.81	3.44	0.75	0.86
7	A'	788	788	0.36	6.22	0.27	0.42
8	A'	678	678	1.80	12.89	0.19	0.33
9	A"	3083	3083	10.17	69.44	0.75	0.86
10	A"	1447	1447	3.92	5.73	0.75	0.86
11	A"	957	957	4.58	1.05	0.75	0.86
12	A"	230	230	11.31	1.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.161	0.000
S2	-0.048	-0.669	0.000
H3	1.288	-0.830	0.000
H4	-1.097	1.463	0.000
H5	0.433	1.555	0.896
H6	0.433	1.555	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8300	2.3982	1.0917	1.0909	1.0909
S2	1.8300		1.3462	2.3762	2.4460	2.4460
H3	2.3982	1.3462		3.3091	2.6884	2.6884
H4	1.0917	2.3762	3.3091		1.7755	1.7755
H5	1.0909	2.4460	2.6884	1.7755		1.7923
H6	1.0909	2.4460	2.6884	1.7755	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.880	S2	C1	H4	106.063
S2	C1	H5	111.205	S2	C1	H6	111.205
H4	C1	H5	108.876	H4	C1	H6	108.876
H5	C1	H6	110.470

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/cc-pVQZ

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	-0.420
2	S	-0.047
3	H	0.045
4	H	0.144
5	H	0.139
6	H	0.139

	x	y	z	Total
	0.684	1.384	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	4.811	-0.182	0.000
y	-0.182	6.191	0.000
z	0.000	0.000	4.365

<r²>	40.724
(<r²>)^1/2	6.382

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)