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	hartrees
Energy at 0K	-438.583906
Energy at 298.15K	-438.587762
HF Energy	-438.445184
Nuclear repulsion energy	56.299164

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'	3163	3034	5.76	54.22	0.75	0.86
2	A'	3082	2956	22.60	156.86	0.00	0.01
3	A'	2717	2607	2.09	127.15	0.21	0.35
4	A'	1507	1446	7.28	4.10	0.75	0.86
5	A'	1370	1314	5.86	0.43	0.05	0.09
6	A'	1105	1060	10.14	1.79	0.65	0.79
7	A'	805	772	0.34	6.44	0.19	0.32
8	A'	714	685	1.70	16.17	0.18	0.30
9	A"	3165	3037	5.18	64.03	0.75	0.86
10	A"	1493	1433	4.36	3.96	0.75	0.86
11	A"	984	944	4.03	0.07	0.75	0.86
12	A"	233	224	10.73	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.666	0.000
H3	1.281	-0.830	0.000
H4	-1.091	1.458	0.000
H5	0.431	1.547	0.891
H6	0.431	1.547	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8222	2.3898	1.0857	1.0844	1.0844
S2	1.8222		1.3393	2.3662	2.4331	2.4331
H3	2.3898	1.3393		3.2956	2.6768	2.6768
H4	1.0857	2.3662	3.2956		1.7658	1.7658
H5	1.0844	2.4331	2.6768	1.7658		1.7821
H6	1.0844	2.4331	2.6768	1.7658	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.025	S2	C1	H4	106.138
S2	C1	H5	111.110	S2	C1	H6	111.110
H4	C1	H5	108.917	H4	C1	H6	108.917
H5	C1	H6	110.510

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)