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	hartrees
Energy at 0K	-438.698124
Energy at 298.15K	-438.701964
HF Energy	-438.698124
Nuclear repulsion energy	55.666403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3102	8.49
2	A'	2994	2994	30.65
3	A'	2624	2624	10.96
4	A'	1431	1431	6.67
5	A'	1305	1305	11.12
6	A'	1064	1064	11.72
7	A'	782	782	0.34
8	A'	678	678	2.42
9	A"	3093	3093	13.05
10	A"	1421	1421	3.76
11	A"	942	942	5.44
12	A"	249	249	14.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.673	0.000
H3	1.303	-0.828	0.000
H4	-1.109	1.468	0.000
H5	0.436	1.567	0.906
H6	0.436	1.567	-0.906

	C1	S2	H3	H4	H5	H6
C1		1.8379	2.4084	1.1031	1.1029	1.1029
S2	1.8379		1.3604	2.3895	2.4643	2.4643
H3	2.4084	1.3604		3.3306	2.7039	2.7039
H4	1.1031	2.3895	3.3306		1.7935	1.7935
H5	1.1029	2.4643	2.7039	1.7935		1.8112
H6	1.1029	2.4643	2.7039	1.7935	1.8112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.565	S2	C1	H4	105.959
S2	C1	H5	111.387	S2	C1	H6	111.387
H4	C1	H5	108.781	H4	C1	H6	108.781
H5	C1	H6	110.388

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/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	-0.129
2	S	-0.133
3	H	0.078
4	H	0.065
5	H	0.060
6	H	0.060

	x	y	z	Total
	0.774	1.293	0.000	1.507
CHELPG
AIM
ESP

	x	y	z
x	4.095	-0.268	0.000
y	-0.268	5.184	0.000
z	0.000	0.000	2.970

<r²>	40.849
(<r²>)^1/2	6.391

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)