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	hartrees
Energy at 0K	-438.512578
Energy at 298.15K	-438.516455
HF Energy	-438.512578
Nuclear repulsion energy	56.258624

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'	3191	3045	5.45	64.59	0.75	0.86
2	A'	3088	2946	23.01	117.81	0.00	0.01
3	A'	2726	2602	12.85	134.55	0.37	0.54
4	A'	1497	1429	9.77	17.32	0.75	0.86
5	A'	1380	1317	6.10	4.96	0.47	0.64
6	A'	1113	1062	22.19	16.65	0.71	0.83
7	A'	811	774	0.88	10.22	0.52	0.68
8	A'	731	698	2.39	10.53	0.28	0.44
9	A"	3187	3042	8.01	71.12	0.75	0.86
10	A"	1487	1419	6.57	19.32	0.75	0.86
11	A"	988	943	7.27	7.27	0.75	0.86
12	A"	250	239	20.06	4.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.666	0.000
H3	1.287	-0.830	0.000
H4	-1.096	1.458	0.000
H5	0.430	1.554	0.895
H6	0.430	1.554	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8179	2.3902	1.0915	1.0911	1.0911
S2	1.8179		1.3450	2.3678	2.4407	2.4407
H3	2.3902	1.3450		3.3035	2.6876	2.6876
H4	1.0915	2.3678	3.3035		1.7711	1.7711
H5	1.0911	2.4407	2.6876	1.7711		1.7899
H6	1.0911	2.4407	2.6876	1.7711	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.041	S2	C1	H4	106.253
S2	C1	H5	111.622	S2	C1	H6	111.622
H4	C1	H5	108.480	H4	C1	H6	108.480
H5	C1	H6	110.211

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HSEh1PBE/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	-0.546
2	S	-0.049
3	H	0.077
4	H	0.176
5	H	0.171
6	H	0.171

	x	y	z	Total
	0.923	1.499	0.000	1.760
CHELPG
AIM
ESP

	x	y	z
x	3.866	-0.239	0.000
y	-0.239	4.788	0.000
z	0.000	0.000	3.142

<r²>	40.381
(<r²>)^1/2	6.355

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)