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	hartrees
Energy at 0K	-438.671930
Energy at 298.15K	-438.675761
HF Energy	-438.671930
Nuclear repulsion energy	55.742832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3113	3052	11.52	67.28	0.75	0.86
2	A'	3016	2957	31.01	119.22	0.00	0.01
3	A'	2635	2584	30.20	134.51	0.39	0.56
4	A'	1489	1460	8.74	18.09	0.75	0.86
5	A'	1367	1340	10.62	5.78	0.45	0.62
6	A'	1097	1075	20.78	18.21	0.72	0.84
7	A'	797	781	0.83	9.05	0.55	0.71
8	A'	681	667	2.71	11.52	0.29	0.45
9	A"	3105	3044	15.62	75.71	0.75	0.86
10	A"	1480	1451	5.25	20.08	0.75	0.86
11	A"	976	957	7.16	8.67	0.75	0.86
12	A"	245	240	18.43	4.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.166	0.000
S2	-0.048	-0.673	0.000
H3	1.297	-0.827	0.000
H4	-1.102	1.472	0.000
H5	0.435	1.566	0.900
H6	0.435	1.566	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8393	2.4040	1.0968	1.0968	1.0968
S2	1.8393		1.3536	2.3898	2.4614	2.4614
H3	2.4040	1.3536		3.3217	2.6979	2.6979
H4	1.0968	2.3898	3.3217		1.7827	1.7827
H5	1.0968	2.4614	2.6979	1.7827		1.7992
H6	1.0968	2.4614	2.6979	1.7827	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.502	S2	C1	H4	106.194
S2	C1	H5	111.412	S2	C1	H6	111.412
H4	C1	H5	108.727	H4	C1	H6	108.727
H5	C1	H6	110.221

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/6-31G*

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	-0.589
2	S	-0.086
3	H	0.100
4	H	0.195
5	H	0.190
6	H	0.190

	x	y	z	Total
	0.901	1.490	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	3.876	-0.223	0.000
y	-0.223	4.850	0.000
z	0.000	0.000	3.114

<r²>	40.864
(<r²>)^1/2	6.393

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)