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	hartrees
Energy at 0K	-437.709027
Energy at 298.15K	-437.712990
HF Energy	-437.709027
Nuclear repulsion energy	56.475621

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'	3308	2986	12.09	71.32	0.75	0.86
2	A'	3216	2903	34.48	113.49	0.01	0.02
3	A'	2887	2606	15.57	151.98	0.39	0.56
4	A'	1618	1460	7.44	16.67	0.75	0.86
5	A'	1504	1357	12.16	0.95	0.62	0.76
6	A'	1211	1093	22.32	16.11	0.69	0.82
7	A'	868	784	2.12	7.35	0.64	0.78
8	A'	773	698	4.24	24.86	0.30	0.46
9	A"	3308	2986	15.09	75.81	0.75	0.86
10	A"	1605	1449	5.03	18.31	0.75	0.86
11	A"	1071	967	3.98	6.04	0.75	0.86
12	A"	262	237	18.65	4.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.664	0.000
H3	1.267	-0.848	0.000
H4	-1.084	1.462	0.000
H5	0.432	1.545	0.886
H6	0.432	1.545	-0.886

	C1	S2	H3	H4	H5	H6
C1		1.8174	2.3945	1.0816	1.0810	1.0810
S2	1.8174		1.3277	2.3651	2.4279	2.4279
H3	2.3945	1.3277		3.2962	2.6848	2.6848
H4	1.0816	2.3651	3.2962		1.7583	1.7583
H5	1.0810	2.4279	2.6848	1.7583		1.7721
H6	1.0810	2.4279	2.6848	1.7583	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.959	S2	C1	H4	106.568
S2	C1	H5	111.240	S2	C1	H6	111.240
H4	C1	H5	108.787	H4	C1	H6	108.787
H5	C1	H6	110.098

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/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	-0.487
2	S	-0.018
3	H	0.048
4	H	0.155
5	H	0.151
6	H	0.151

	x	y	z	Total
	0.919	1.527	0.000	1.782
CHELPG
AIM
ESP

	x	y	z
x	3.787	-0.285	0.000
y	-0.285	4.727	0.000
z	0.000	0.000	3.089

<r²>	40.472
(<r²>)^1/2	6.362

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)