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	hartrees
Energy at 0K	-438.514916
Energy at 298.15K	-438.518764
HF Energy	-438.514916
Nuclear repulsion energy	56.113724

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'	3177	3055	5.39	55.80	0.75	0.86
2	A'	3072	2954	22.70	158.42	0.00	0.01
3	A'	2704	2600	2.38	129.00	0.22	0.35
4	A'	1447	1392	7.83	4.46	0.75	0.86
5	A'	1324	1273	4.54	0.13	0.23	0.38
6	A'	1081	1040	9.95	2.09	0.70	0.82
7	A'	795	765	0.24	9.43	0.19	0.31
8	A'	725	697	2.25	11.50	0.18	0.31
9	A"	3177	3055	5.22	67.12	0.75	0.86
10	A"	1437	1382	4.95	4.05	0.75	0.86
11	A"	958	921	4.87	0.13	0.75	0.86
12	A"	237	228	12.61	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.666	0.000
H3	1.295	-0.834	0.000
H4	-1.101	1.459	0.000
H5	0.432	1.553	0.900
H6	0.432	1.553	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8207	2.3997	1.0964	1.0955	1.0955
S2	1.8207		1.3539	2.3716	2.4428	2.4428
H3	2.3997	1.3539		3.3167	2.6935	2.6935
H4	1.0964	2.3716	3.3167		1.7806	1.7806
H5	1.0955	2.4428	2.6935	1.7806		1.8010
H6	1.0955	2.4428	2.6935	1.7806	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.113	S2	C1	H4	106.104
S2	C1	H5	111.344	S2	C1	H6	111.344
H4	C1	H5	108.653	H4	C1	H6	108.653
H5	C1	H6	110.573

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.188
2	S	0.053
3	H	0.111
4	H	-0.122
5	H	-0.115
6	H	-0.115

	x	y	z	Total
	0.740	1.437	0.000	1.616
CHELPG
AIM
ESP

	x	y	z
x	4.959	-0.172	0.000
y	-0.172	6.316	0.000
z	0.000	0.000	4.885

<r²>	40.664
(<r²>)^1/2	6.377

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)