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	hartrees
Energy at 0K	-438.503411
Energy at 298.15K	-438.507229
HF Energy	-438.503411
Nuclear repulsion energy	56.041153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3073	6.58
2	A'	2986	2986	23.32
3	A'	2614	2614	4.08
4	A'	1435	1435	7.79
5	A'	1304	1304	4.67
6	A'	1059	1059	10.55
7	A'	776	776	0.38
8	A'	691	691	1.35
9	A"	3071	3071	7.85
10	A"	1422	1422	4.70
11	A"	939	939	5.32
12	A"	235	235	12.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.157	0.000
S2	-0.048	-0.668	0.000
H3	1.296	-0.829	0.000
H4	-1.102	1.458	0.000
H5	0.431	1.558	0.900
H6	0.431	1.558	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8246	2.3972	1.0965	1.0956	1.0956
S2	1.8246		1.3532	2.3733	2.4481	2.4481
H3	2.3972	1.3532		3.3136	2.6930	2.6930
H4	1.0965	2.3733	3.3136		1.7806	1.7806
H5	1.0956	2.4481	2.6930	1.7806		1.7999
H6	1.0956	2.4481	2.6930	1.7806	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.819	S2	C1	H4	105.968
S2	C1	H5	111.475	S2	C1	H6	111.475
H4	C1	H5	108.642	H4	C1	H6	108.642
H5	C1	H6	110.464

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBEultrafine/cc-pCVTZ

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	-0.268
2	S	-0.189
3	H	0.111
4	H	0.114
5	H	0.116
6	H	0.116

	x	y	z	Total
	0.700	1.352	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	4.588	-0.212	0.000
y	-0.212	5.875	0.000
z	0.000	0.000	3.880

<r²>	40.677
(<r²>)^1/2	6.378

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBEultrafine/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)