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	hartrees
Energy at 0K	-438.734378
Energy at 298.15K	-438.738207
HF Energy	-438.734378
Nuclear repulsion energy	56.047156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3087	10.10
2	A'	2999	2999	28.91
3	A'	2636	2636	6.31
4	A'	1459	1459	6.80
5	A'	1328	1328	7.17
6	A'	1076	1076	10.22
7	A'	787	787	0.38
8	A'	677	677	1.69
9	A"	3083	3083	12.23
10	A"	1447	1447	3.90
11	A"	955	955	4.70
12	A"	239	239	12.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.160	0.000
S2	-0.048	-0.669	0.000
H3	1.289	-0.829	0.000
H4	-1.098	1.463	0.000
H5	0.433	1.556	0.896
H6	0.433	1.556	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8289	2.3960	1.0924	1.0915	1.0915
S2	1.8289		1.3461	2.3760	2.4462	2.4462
H3	2.3960	1.3461		3.3081	2.6872	2.6872
H4	1.0924	2.3760	3.3081		1.7760	1.7760
H5	1.0915	2.4462	2.6872	1.7760		1.7929
H6	1.0915	2.4462	2.6872	1.7760	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.812	S2	C1	H4	106.087
S2	C1	H5	111.262	S2	C1	H6	111.262
H4	C1	H5	108.826	H4	C1	H6	108.826
H5	C1	H6	110.428

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/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	-0.238
2	S	-0.172
3	H	0.094
4	H	0.105
5	H	0.106
6	H	0.106

	x	y	z	Total
	0.696	1.360	0.000	1.528
CHELPG
AIM
ESP

	x	y	z
x	4.547	-0.207	0.000
y	-0.207	5.856	0.000
z	0.000	0.000	3.846

<r²>	40.639
(<r²>)^1/2	6.375

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)