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	hartrees
Energy at 0K	-437.438389
Energy at 298.15K	-437.442224
HF Energy	-437.438389
Nuclear repulsion energy	56.110851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3065	1.83
2	A'	2987	2954	18.80
3	A'	2622	2593	4.29
4	A'	1385	1370	10.76
5	A'	1264	1250	2.75
6	A'	1040	1028	14.38
7	A'	777	769	0.32
8	A'	714	706	2.31
9	A"	3090	3056	3.18
10	A"	1374	1359	7.35
11	A"	918	908	8.58
12	A"	256	253	18.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.148	0.000
S2	-0.048	-0.664	0.000
H3	1.311	-0.812	0.000
H4	-1.114	1.447	0.000
H5	0.434	1.554	0.909
H6	0.434	1.554	-0.909

	C1	S2	H3	H4	H5	H6
C1		1.8119	2.3845	1.1067	1.1071	1.1071
S2	1.8119		1.3669	2.3649	2.4460	2.4460
H3	2.3845	1.3669		3.3135	2.6821	2.6821
H4	1.1067	2.3649	3.3135		1.7988	1.7988
H5	1.1071	2.4460	2.6821	1.7988		1.8188
H6	1.1071	2.4460	2.6821	1.7988	1.8188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.193	S2	C1	H4	105.696
S2	C1	H5	111.561	S2	C1	H6	111.561
H4	C1	H5	108.691	H4	C1	H6	108.691
H5	C1	H6	110.454

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: LSDA/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	-0.292
2	S	-0.143
3	H	0.107
4	H	0.114
5	H	0.107
6	H	0.107

	x	y	z	Total
	0.836	1.305	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	4.145	-0.278	0.000
y	-0.278	5.110	0.000
z	0.000	0.000	2.983

<r²>	40.360
(<r²>)^1/2	6.353

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)