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	hartrees
Energy at 0K	-437.757881
Energy at 298.15K	-437.761829
HF Energy	-437.757881
Nuclear repulsion energy	56.525549

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	2979	11.11	56.80	0.75	0.85
2	A'	3191	2905	31.65	147.94	0.00	0.00
3	A'	2847	2592	3.14	129.14	0.24	0.38
4	A'	1607	1463	6.99	4.04	0.75	0.85
5	A'	1482	1349	9.11	1.60	0.15	0.27
6	A'	1192	1086	11.79	1.68	0.71	0.83
7	A'	854	777	0.78	4.26	0.23	0.38
8	A'	761	693	3.68	24.31	0.21	0.34
9	A"	3276	2982	10.72	64.97	0.75	0.86
10	A"	1593	1450	4.61	3.96	0.75	0.86
11	A"	1056	961	3.01	0.09	0.75	0.86
12	A"	252	230	12.85	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	1.541	0.885
H6	0.432	1.541	-0.885

	C1	S2	H3	H4	H5	H6
C1		1.8160	2.3984	1.0801	1.0788	1.0788
S2	1.8160		1.3296	2.3603	2.4225	2.4225
H3	2.3984	1.3296		3.2967	2.6847	2.6847
H4	1.0801	2.3603	3.2967		1.7572	1.7572
H5	1.0788	2.4225	2.6847	1.7572		1.7707
H6	1.0788	2.4225	2.6847	1.7572	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.178	S2	C1	H4	106.384
S2	C1	H5	111.043	S2	C1	H6	111.043
H4	C1	H5	108.970	H4	C1	H6	108.970
H5	C1	H6	110.312

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/aug-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	-0.798
2	S	-0.244
3	H	0.152
4	H	0.313
5	H	0.289
6	H	0.289

	x	y	z	Total
	0.775	1.506	0.000	1.694
CHELPG
AIM
ESP

	x	y	z
x	4.786	-0.171	0.000
y	-0.171	6.092	0.000
z	0.000	0.000	4.739

<r²>	40.425
(<r²>)^1/2	6.358

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)