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	hartrees
Energy at 0K	-436.324908
Energy at 298.15K	-436.328739
HF Energy	-436.324908
Nuclear repulsion energy	54.844116

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'	3217	3099	2.30	56.52	0.75	0.86
2	A'	3111	2997	14.79	98.80	0.01	0.01
3	A'	2490	2398	31.48	137.86	0.38	0.55
4	A'	1541	1485	13.90	19.35	0.75	0.86
5	A'	1403	1352	2.75	1.37	0.59	0.74
6	A'	1108	1068	25.50	23.88	0.73	0.84
7	A'	801	772	2.82	13.10	0.69	0.82
8	A'	667	642	5.05	20.63	0.32	0.48
9	A"	3215	3097	5.74	59.06	0.75	0.86
10	A"	1541	1484	13.05	22.79	0.75	0.86
11	A"	992	955	9.56	11.24	0.75	0.86
12	A"	234	225	27.52	14.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.201	0.000
S2	-0.050	-0.688	0.000
H3	1.315	-0.841	0.000
H4	-1.101	1.491	0.000
H5	0.438	1.575	0.900
H6	0.438	1.575	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8891	2.4556	1.0902	1.0899	1.0899
S2	1.8891		1.3727	2.4189	2.4835	2.4835
H3	2.4556	1.3727		3.3568	2.7228	2.7228
H4	1.0902	2.4189	3.3568		1.7846	1.7846
H5	1.0899	2.4835	2.7228	1.7846		1.8007
H6	1.0899	2.4835	2.7228	1.7846	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.388	S2	C1	H4	105.399
S2	C1	H5	110.050	S2	C1	H6	110.050
H4	C1	H5	109.884	H4	C1	H6	109.884
H5	C1	H6	111.404

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HSEh1PBE/3-21G

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	-0.876
2	S	0.005
3	H	0.093
4	H	0.266
5	H	0.256
6	H	0.256

	x	y	z	Total
	1.157	1.676	0.000	2.036
CHELPG
AIM
ESP

	x	y	z
x	3.781	-0.296	0.000
y	-0.296	4.726	0.000
z	0.000	0.000	2.398

<r²>	42.171
(<r²>)^1/2	6.494

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)