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	hartrees
Energy at 0K	-438.719587
Energy at 298.15K	-438.723448
HF Energy	-438.719587
Nuclear repulsion energy	56.365879

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'	3167	3027	6.25	60.86	0.75	0.86
2	A'	3074	2939	23.19	141.68	0.00	0.00
3	A'	2733	2613	3.57	128.23	0.28	0.44
4	A'	1495	1429	7.64	8.15	0.75	0.86
5	A'	1368	1308	4.56	0.41	0.64	0.78
6	A'	1103	1054	10.99	5.63	0.73	0.85
7	A'	805	769	0.46	6.55	0.34	0.51
8	A'	723	691	1.90	13.75	0.22	0.35
9	A"	3167	3028	7.57	63.91	0.75	0.86
10	A"	1483	1418	5.10	7.82	0.75	0.86
11	A"	981	938	4.75	2.11	0.75	0.86
12	A"	236	225	14.24	4.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.665	0.000
H3	1.282	-0.831	0.000
H4	-1.092	1.457	0.000
H5	0.432	1.546	0.892
H6	0.432	1.546	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8170	2.3880	1.0875	1.0865	1.0865
S2	1.8170		1.3406	2.3647	2.4312	2.4312
H3	2.3880	1.3406		3.2972	2.6772	2.6772
H4	1.0875	2.3647	3.2972		1.7675	1.7675
H5	1.0865	2.4312	2.6772	1.7675		1.7842
H6	1.0865	2.4312	2.6772	1.7675	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.123	S2	C1	H4	106.282
S2	C1	H5	111.223	S2	C1	H6	111.223
H4	C1	H5	108.789	H4	C1	H6	108.789
H5	C1	H6	110.395

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.232
2	S	-0.165
3	H	0.096
4	H	0.098
5	H	0.101
6	H	0.101

	x	y	z	Total
	0.763	1.412	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	4.447	-0.207	0.000
y	-0.207	5.669	0.000
z	0.000	0.000	3.712

<r²>	40.293
(<r²>)^1/2	6.348

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)