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	hartrees
Energy at 0K	-438.505368
Energy at 298.15K	-438.509254
HF Energy	-438.505368
Nuclear repulsion energy	56.236752

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'	3193	3037	5.95	65.83	0.75	0.86
2	A'	3094	2943	24.23	114.05	0.00	0.01
3	A'	2726	2592	20.00	137.70	0.39	0.56
4	A'	1515	1441	10.35	17.91	0.75	0.86
5	A'	1399	1330	6.32	5.15	0.48	0.65
6	A'	1123	1068	23.47	17.51	0.71	0.83
7	A'	815	775	0.95	10.05	0.53	0.69
8	A'	734	698	2.45	10.65	0.28	0.44
9	A"	3189	3032	8.59	72.85	0.75	0.86
10	A"	1505	1431	7.01	19.85	0.75	0.86
11	A"	998	949	7.84	7.76	0.75	0.86
12	A"	255	242	20.52	4.60	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	1.289	-0.829	0.000
H4	-1.096	1.459	0.000
H5	0.430	1.555	0.895
H6	0.430	1.555	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8179	2.3895	1.0924	1.0922	1.0922
S2	1.8179		1.3465	2.3696	2.4421	2.4421
H3	2.3895	1.3465		3.3049	2.6873	2.6873
H4	1.0924	2.3696	3.3049		1.7723	1.7723
H5	1.0922	2.4421	2.6873	1.7723		1.7904
H6	1.0922	2.4421	2.6873	1.7723	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.943	S2	C1	H4	106.337
S2	C1	H5	111.675	S2	C1	H6	111.675
H4	C1	H5	108.440	H4	C1	H6	108.440
H5	C1	H6	110.102

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	-0.664
2	S	-0.083
3	H	0.111
4	H	0.215
5	H	0.210
6	H	0.210

	x	y	z	Total
	0.936	1.507	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	3.823	-0.233	0.000
y	-0.233	4.726	0.000
z	0.000	0.000	3.094

<r²>	40.420
(<r²>)^1/2	6.358

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)