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	hartrees
Energy at 0K	-437.647622
Energy at 298.15K	-437.651507
HF Energy	-437.647622
Nuclear repulsion energy	55.248669

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'	3359	3033	5.90	73.95	0.75	0.86
2	A'	3249	2934	30.66	119.66	0.01	0.02
3	A'	2683	2422	47.84	207.56	0.40	0.57
4	A'	1639	1480	10.63	19.54	0.75	0.86
5	A'	1516	1369	11.50	0.24	0.30	0.46
6	A'	1191	1075	27.20	23.65	0.70	0.82
7	A'	848	765	4.52	11.93	0.75	0.86
8	A'	709	640	7.87	44.35	0.31	0.48
9	A"	3355	3030	10.36	75.40	0.75	0.86
10	A"	1633	1475	10.77	22.42	0.75	0.86
11	A"	1083	978	5.77	10.04	0.75	0.86
12	A"	226	204	27.90	10.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.196	0.000
S2	-0.049	-0.682	0.000
H3	1.291	-0.882	0.000
H4	-1.085	1.491	0.000
H5	0.436	1.568	0.887
H6	0.436	1.568	-0.887

	C1	S2	H3	H4	H5	H6
C1		1.8782	2.4721	1.0773	1.0770	1.0770
S2	1.8782		1.3547	2.4077	2.4670	2.4670
H3	2.4721	1.3547		3.3578	2.7420	2.7420
H4	1.0773	2.4077	3.3578		1.7622	1.7622
H5	1.0770	2.4670	2.7420	1.7622		1.7737
H6	1.0770	2.4670	2.7420	1.7622	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.457	S2	C1	H4	105.901
S2	C1	H5	110.218	S2	C1	H6	110.218
H4	C1	H5	109.766	H4	C1	H6	109.766
H5	C1	H6	110.853

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	-0.678
2	S	0.030
3	H	0.044
4	H	0.207
5	H	0.198
6	H	0.198

	x	y	z	Total
	1.178	1.836	0.000	2.182
CHELPG	1.151	1.796	0.000	2.133
AIM
ESP

	x	y	z
x	3.854	-0.381	0.000
y	-0.381	5.020	0.000
z	0.000	0.000	2.701

<r²>	42.048
(<r²>)^1/2	6.484

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)