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	hartrees
Energy at 0K	-438.745367
Energy at 298.15K	-438.749224
HF Energy	-438.745367
Nuclear repulsion energy	56.420724

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'	3165	3032	5.01	54.64	0.75	0.86
2	A'	3074	2945	22.10	158.15	0.00	0.01
3	A'	2716	2602	1.66	125.61	0.22	0.35
4	A'	1487	1424	8.15	4.21	0.75	0.86
5	A'	1356	1300	4.14	0.21	0.05	0.09
6	A'	1098	1052	10.40	1.83	0.65	0.79
7	A'	803	769	0.28	7.49	0.19	0.32
8	A'	725	695	1.73	12.46	0.18	0.30
9	A"	3165	3032	4.86	65.93	0.75	0.86
10	A"	1474	1412	5.04	4.08	0.75	0.86
11	A"	976	935	4.47	0.09	0.75	0.86
12	A"	234	224	11.73	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.663	0.000
H3	1.284	-0.832	0.000
H4	-1.092	1.453	0.000
H5	0.430	1.545	0.892
H6	0.430	1.545	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8136	2.3883	1.0876	1.0865	1.0865
S2	1.8136		1.3423	2.3599	2.4294	2.4294
H3	2.3883	1.3423		3.2967	2.6793	2.6793
H4	1.0876	2.3599	3.2967		1.7670	1.7670
H5	1.0865	2.4294	2.6793	1.7670		1.7849
H6	1.0865	2.4294	2.6793	1.7670	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.233	S2	C1	H4	106.146
S2	C1	H5	111.312	S2	C1	H6	111.312
H4	C1	H5	108.734	H4	C1	H6	108.734
H5	C1	H6	110.449

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.595
2	S	-0.196
3	H	0.127
4	H	0.226
5	H	0.219
6	H	0.219

	x	y	z	Total
	0.704	1.416	0.000	1.581
CHELPG
AIM
ESP

	x	y	z
x	4.986	-0.167	0.000
y	-0.167	6.322	0.000
z	0.000	0.000	4.972

<r²>	40.318
(<r²>)^1/2	6.350

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)