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	hartrees
Energy at 0K	-438.520537
Energy at 298.15K	-438.524371
HF Energy	-438.416564
Nuclear repulsion energy	55.853456

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'	3176	3054	6.90	55.69	0.75	0.86
2	A'	3077	2960	24.32	154.75	0.00	0.00
3	A'	2704	2600	3.20	130.51	0.22	0.36
4	A'	1467	1411	6.65	4.47	0.75	0.86
5	A'	1339	1288	7.29	0.27	0.08	0.15
6	A'	1088	1046	9.66	2.15	0.70	0.83
7	A'	794	763	0.34	7.61	0.21	0.34
8	A'	706	679	2.36	16.94	0.19	0.31
9	A"	3178	3056	6.37	65.53	0.75	0.86
10	A"	1457	1401	4.06	4.02	0.75	0.86
11	A"	966	929	4.31	0.12	0.75	0.86
12	A"	230	221	11.47	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.164	0.000
S2	-0.048	-0.671	0.000
H3	1.294	-0.835	0.000
H4	-1.101	1.468	0.000
H5	0.434	1.559	0.900
H6	0.434	1.559	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8354	2.4079	1.0958	1.0947	1.0947
S2	1.8354		1.3520	2.3841	2.4525	2.4525
H3	2.4079	1.3520		3.3225	2.6979	2.6979
H4	1.0958	2.3841	3.3225		1.7820	1.7820
H5	1.0947	2.4525	2.6979	1.7820		1.8000
H6	1.0947	2.4525	2.6979	1.7820	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.958	S2	C1	H4	106.086
S2	C1	H5	111.122	S2	C1	H6	111.122
H4	C1	H5	108.881	H4	C1	H6	108.881
H5	C1	H6	110.599

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)