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	hartrees
Energy at 0K	-438.563978
Energy at 298.15K	-438.567973
HF Energy	-438.563978
Nuclear repulsion energy	56.513782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3157	5.11
2	A'	3068	3068	21.80
3	A'	2716	2716	1.34
4	A'	1481	1481	8.45
5	A'	1352	1352	3.58
6	A'	1098	1098	10.71
7	A'	802	802	0.22
8	A'	728	728	1.43
9	A"	3158	3158	4.69
10	A"	1467	1467	5.16
11	A"	973	973	4.70
12	A"	245	245	11.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.147	0.000
S2	-0.048	-0.662	0.000
H3	1.283	-0.832	0.000
H4	-1.094	1.450	0.000
H5	0.429	1.544	0.893
H6	0.429	1.544	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8082	2.3838	1.0890	1.0878	1.0878
S2	1.8082		1.3412	2.3562	2.4273	2.4273
H3	2.3838	1.3412		3.2941	2.6779	2.6779
H4	1.0890	2.3562	3.2941		1.7679	1.7679
H5	1.0878	2.4273	2.6779	1.7679		1.7863
H6	1.0878	2.4273	2.6779	1.7679	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.277	S2	C1	H4	106.163
S2	C1	H5	111.453	S2	C1	H6	111.453
H4	C1	H5	108.613	H4	C1	H6	108.613
H5	C1	H6	110.380

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HSEh1PBE/aug-cc-pV(T+d)Z

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	-0.580
2	S	-0.200
3	H	0.113
4	H	0.231
5	H	0.218
6	H	0.218

	x	y	z	Total
	0.690	1.407	0.000	1.567
CHELPG
AIM
ESP

	x	y	z
x	5.012	-0.166	0.000
y	-0.166	6.354	0.000
z	0.000	0.000	5.007

<r²>	40.251
(<r²>)^1/2	6.344

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HSEh1PBE/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)