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	hartrees
Energy at 0K	-438.517525
Energy at 298.15K	-438.521413
HF Energy	-438.517525
Nuclear repulsion energy	56.299325

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	3039	8.00	68.19	0.75	0.86
2	A'	3076	2949	30.68	123.08	0.00	0.01
3	A'	2663	2553	12.37	150.12	0.38	0.55
4	A'	1502	1439	10.85	13.48	0.75	0.86
5	A'	1389	1331	6.50	2.65	0.67	0.80
6	A'	1117	1071	25.08	11.66	0.72	0.84
7	A'	810	777	1.13	8.41	0.44	0.61
8	A'	729	698	2.58	11.98	0.27	0.43
9	A"	3168	3037	10.80	73.49	0.75	0.86
10	A"	1493	1431	6.90	12.67	0.75	0.86
11	A"	995	953	13.99	4.42	0.75	0.86
12	A"	255	244	20.34	7.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.665	0.000
H3	1.292	-0.827	0.000
H4	-1.095	1.455	0.000
H5	0.427	1.554	0.894
H6	0.427	1.554	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8154	2.3884	1.0903	1.0898	1.0898
S2	1.8154		1.3495	2.3646	2.4387	2.4387
H3	2.3884	1.3495		3.3021	2.6858	2.6858
H4	1.0903	2.3646	3.3021		1.7678	1.7678
H5	1.0898	2.4387	2.6858	1.7678		1.7880
H6	1.0898	2.4387	2.6858	1.7678	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.888	S2	C1	H4	106.241
S2	C1	H5	111.719	S2	C1	H6	111.719
H4	C1	H5	108.366	H4	C1	H6	108.366
H5	C1	H6	110.241

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/6-311G*

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	-0.821
2	S	-0.120
3	H	0.161
4	H	0.262
5	H	0.259
6	H	0.259

	x	y	z	Total
	0.965	1.507	0.000	1.790
CHELPG
AIM
ESP

	x	y	z
x	4.021	-0.198	0.000
y	-0.198	5.105	0.000
z	0.000	0.000	3.018

<r²>	40.610
(<r²>)^1/2	6.373

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)