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	hartrees
Energy at 0K	-437.757981
Energy at 298.15K	-437.761921
HF Energy	-437.757981
Nuclear repulsion energy	56.526555

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'	3272	2960	11.09	56.91	0.75	0.85
2	A'	3191	2886	31.58	148.05	0.00	0.00
3	A'	2847	2576	3.12	129.12	0.24	0.38
4	A'	1607	1454	6.98	4.11	0.75	0.85
5	A'	1482	1341	9.07	1.72	0.15	0.25
6	A'	1192	1079	11.79	1.67	0.69	0.82
7	A'	854	772	0.78	4.22	0.23	0.37
8	A'	761	689	3.67	24.28	0.21	0.34
9	A"	3276	2963	10.73	64.91	0.75	0.86
10	A"	1593	1441	4.61	4.05	0.75	0.86
11	A"	1056	955	3.01	0.09	0.75	0.86
12	A"	252	228	12.81	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.663	0.000
H3	1.268	-0.852	0.000
H4	-1.084	1.458	0.000
H5	0.432	1.540	0.885
H6	0.432	1.540	-0.885

	C1	S2	H3	H4	H5	H6
C1		1.8160	2.3984	1.0800	1.0788	1.0788
S2	1.8160		1.3295	2.3602	2.4224	2.4224
H3	2.3984	1.3295		3.2966	2.6847	2.6847
H4	1.0800	2.3602	3.2966		1.7572	1.7572
H5	1.0788	2.4224	2.6847	1.7572		1.7707
H6	1.0788	2.4224	2.6847	1.7572	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.180	S2	C1	H4	106.382
S2	C1	H5	111.043	S2	C1	H6	111.043
H4	C1	H5	108.974	H4	C1	H6	108.974
H5	C1	H6	110.309

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/daug-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	-1.130
2	S	-0.476
3	H	0.220
4	H	0.527
5	H	0.430
6	H	0.430

	x	y	z	Total
	0.775	1.506	0.000	1.694
CHELPG
AIM
ESP

	x	y	z
x	4.814	-0.171	0.000
y	-0.171	6.110	0.000
z	0.000	0.000	4.765

<r²>	40.422
(<r²>)^1/2	6.358

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)