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	hartrees
Energy at 0K	-438.521230
Energy at 298.15K	-438.525103
HF Energy	-438.402228
Nuclear repulsion energy	56.284707

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'	3191	3191	5.06	57.22	0.75	0.86
2	A'	3096	3096	19.44	101.43	0.00	0.00
3	A'	2734	2734	3.35	111.96	0.34	0.51
4	A'	1510	1510	6.60	12.68	0.75	0.86
5	A'	1376	1376	9.21	1.67	0.55	0.71
6	A'	1111	1111	14.05	9.69	0.73	0.84
7	A'	807	807	0.49	6.77	0.43	0.60
8	A'	723	723	2.36	12.28	0.23	0.37
9	A"	3192	3192	5.98	62.44	0.75	0.86
10	A"	1498	1498	3.72	13.56	0.75	0.86
11	A"	985	985	4.79	3.65	0.75	0.86
12	A"	246	246	14.62	1.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.666	0.000
H3	1.282	-0.829	0.000
H4	-1.094	1.457	0.000
H5	0.431	1.550	0.893
H6	0.431	1.550	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8204	2.3883	1.0889	1.0879	1.0879
S2	1.8204		1.3397	2.3669	2.4367	2.4367
H3	2.3883	1.3397		3.2974	2.6803	2.6803
H4	1.0889	2.3669	3.2974		1.7695	1.7695
H5	1.0879	2.4367	2.6803	1.7695		1.7863
H6	1.0879	2.4367	2.6803	1.7695	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.009	S2	C1	H4	106.145
S2	C1	H5	111.324	S2	C1	H6	111.324
H4	C1	H5	108.762	H4	C1	H6	108.762
H5	C1	H6	110.372

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)