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	hartrees
Energy at 0K	-438.527136
Energy at 298.15K	-438.531014
HF Energy	-438.527136
Nuclear repulsion energy	56.215156

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'	3171	3043	5.91	66.93	0.75	0.86
2	A'	3075	2951	24.01	143.46	0.00	0.00
3	A'	2704	2595	5.98	140.90	0.32	0.48
4	A'	1484	1424	9.90	13.84	0.75	0.85
5	A'	1367	1312	5.31	3.70	0.43	0.60
6	A'	1098	1054	15.85	11.65	0.67	0.80
7	A'	804	771	1.20	8.82	0.37	0.54
8	A'	727	698	2.35	11.81	0.30	0.46
9	A"	3168	3040	8.30	70.43	0.75	0.86
10	A"	1471	1411	6.23	15.84	0.75	0.86
11	A"	976	937	6.99	5.75	0.75	0.86
12	A"	251	240	20.10	5.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.666	0.000
H3	1.291	-0.829	0.000
H4	-1.094	1.458	0.000
H5	0.429	1.553	0.894
H6	0.429	1.553	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8208	2.3928	1.0896	1.0890	1.0890
S2	1.8208		1.3484	2.3685	2.4399	2.4399
H3	2.3928	1.3484		3.3046	2.6861	2.6861
H4	1.0896	2.3685	3.3046		1.7691	1.7691
H5	1.0890	2.4399	2.6861	1.7691		1.7879
H6	1.0890	2.4399	2.6861	1.7691	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.927	S2	C1	H4	106.205
S2	C1	H5	111.478	S2	C1	H6	111.478
H4	C1	H5	108.588	H4	C1	H6	108.588
H5	C1	H6	110.338

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/TZVP

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	-0.394
2	S	-0.142
3	H	0.090
4	H	0.147
5	H	0.149
6	H	0.149

	x	y	z	Total
	0.894	1.463	0.000	1.714
CHELPG
AIM
ESP

	x	y	z
x	4.174	-0.236	0.000
y	-0.236	5.296	0.000
z	0.000	0.000	3.304

<r²>	40.516
(<r²>)^1/2	6.365

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)