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	hartrees
Energy at 0K	-438.695914
Energy at 298.15K	-438.699795
HF Energy	-438.695914
Nuclear repulsion energy	56.270244

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'	3197	3042	5.54	64.81	0.75	0.86
2	A'	3094	2944	23.29	117.21	0.00	0.01
3	A'	2735	2602	13.18	135.19	0.37	0.54
4	A'	1503	1430	9.71	17.11	0.75	0.86
5	A'	1386	1319	6.17	4.59	0.47	0.64
6	A'	1116	1062	22.18	16.59	0.71	0.83
7	A'	813	774	0.93	9.85	0.53	0.69
8	A'	731	695	2.41	11.19	0.28	0.44
9	A"	3193	3039	8.13	71.18	0.75	0.86
10	A"	1493	1420	6.62	19.08	0.75	0.86
11	A"	991	943	7.20	7.16	0.75	0.86
12	A"	251	238	20.08	4.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.666	0.000
H3	1.285	-0.831	0.000
H4	-1.094	1.458	0.000
H5	0.430	1.554	0.894
H6	0.430	1.554	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8185	2.3898	1.0902	1.0899	1.0899
S2	1.8185		1.3432	2.3679	2.4398	2.4398
H3	2.3898	1.3432		3.3018	2.6862	2.6862
H4	1.0902	2.3679	3.3018		1.7695	1.7695
H5	1.0899	2.4398	2.6862	1.7695		1.7880
H6	1.0899	2.4398	2.6862	1.7695	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.050	S2	C1	H4	106.274
S2	C1	H5	111.579	S2	C1	H6	111.579
H4	C1	H5	108.513	H4	C1	H6	108.513
H5	C1	H6	110.216

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/6-31G**

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	-0.552
2	S	-0.049
3	H	0.077
4	H	0.178
5	H	0.173
6	H	0.173

	x	y	z	Total
	0.925	1.501	0.000	1.763
CHELPG
AIM
ESP

	x	y	z
x	3.853	-0.239	0.000
y	-0.239	4.779	0.000
z	0.000	0.000	3.134

<r²>	40.347
(<r²>)^1/2	6.352

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)