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	hartrees
Energy at 0K	-438.503413
Energy at 298.15K	-438.507249
HF Energy	-438.503413
Nuclear repulsion energy	56.038912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3073	6.56
2	A'	2986	2986	23.33
3	A'	2621	2621	4.07
4	A'	1434	1434	7.77
5	A'	1304	1304	4.67
6	A'	1059	1059	10.55
7	A'	776	776	0.39
8	A'	692	692	1.35
9	A"	3071	3071	7.84
10	A"	1423	1423	4.70
11	A"	939	939	5.32
12	A"	248	248	12.74

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		1.8247	2.3979	1.0966	1.0956	1.0956
S2	1.8247		1.3534	2.3733	2.4481	2.4481
H3	2.3979	1.3534		3.3142	2.6937	2.6937
H4	1.0966	2.3733	3.3142		1.7807	1.7807
H5	1.0956	2.4481	2.6937	1.7807		1.8000
H6	1.0956	2.4481	2.6937	1.7807	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.848	S2	C1	H4	105.964
S2	C1	H5	111.475	S2	C1	H6	111.475
H4	C1	H5	108.642	H4	C1	H6	108.642
H5	C1	H6	110.466

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBE/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	-0.213	0.000
y	-0.213	5.875	0.000
z	0.000	0.000	3.880

<r²>	40.679
(<r²>)^1/2	6.378

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBE/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)