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	hartrees
Energy at 0K	-437.445056
Energy at 298.15K	-437.448906
HF Energy	-437.445056
Nuclear repulsion energy	56.168803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3099	1.84
2	A'	2987	2987	18.78
3	A'	2623	2623	3.93
4	A'	1385	1385	10.83
5	A'	1264	1264	2.63
6	A'	1041	1041	14.51
7	A'	778	778	0.31
8	A'	715	715	2.30
9	A"	3090	3090	3.09
10	A"	1374	1374	7.37
11	A"	918	918	8.66
12	A"	257	257	19.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.144	0.000
S2	-0.048	-0.663	0.000
H3	1.308	-0.825	0.000
H4	-1.113	1.447	0.000
H5	0.430	1.561	0.909
H6	0.430	1.561	-0.909

	C1	S2	H3	H4	H5	H6
C1		1.8070	2.3905	1.1078	1.1076	1.1076
S2	1.8070		1.3658	2.3641	2.4489	2.4489
H3	2.3905	1.3658		3.3206	2.6993	2.6993
H4	1.1078	2.3641	3.3206		1.7940	1.7940
H5	1.1076	2.4489	2.6993	1.7940		1.8170
H6	1.1076	2.4489	2.6993	1.7940	1.8170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.792	S2	C1	H4	105.899
S2	C1	H5	112.088	S2	C1	H6	112.088
H4	C1	H5	108.152	H4	C1	H6	108.152
H5	C1	H6	110.217

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: LSDA/cc-pCVDZ

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	-0.290
2	S	-0.147
3	H	0.109
4	H	0.114
5	H	0.107
6	H	0.107

	x	y	z	Total
	0.837	1.313	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	4.144	-0.277	0.000
y	-0.277	5.115	0.000
z	0.000	0.000	2.991

<r²>	40.312
(<r²>)^1/2	6.349

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: LSDA/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)