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	hartrees
Energy at 0K	-433.647614
Energy at 298.15K	-433.651511
HF Energy	-433.647614
Nuclear repulsion energy	56.223641

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'	3526	3114	0.66	27.95	0.74	0.85
2	A'	3335	2945	3.51	41.74	0.01	0.02
3	A'	3015	2663	24.32	61.94	0.31	0.48
4	A'	1704	1505	5.62	15.66	0.75	0.86
5	A'	1564	1382	2.45	4.10	0.73	0.84
6	A'	1245	1100	17.59	12.97	0.75	0.86
7	A'	927	819	0.49	7.27	0.46	0.63
8	A'	872	770	0.38	6.24	0.29	0.45
9	A"	3498	3089	4.26	28.98	0.75	0.86
10	A"	1692	1494	4.79	16.73	0.75	0.86
11	A"	1082	955	1.31	4.77	0.75	0.86
12	A"	263	233	11.25	9.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.143	0.000
S2	-0.050	-0.668	0.000
H3	1.303	-0.770	0.000
H4	-1.092	1.484	0.000
H5	0.441	1.562	0.890
H6	0.441	1.562	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8112	2.3424	1.0969	1.0994	1.0994
S2	1.8112		1.3559	2.3914	2.4511	2.4511
H3	2.3424	1.3559		3.2884	2.6408	2.6408
H4	1.0969	2.3914	3.2884		1.7744	1.7744
H5	1.0994	2.4511	2.6408	1.7744		1.7804
H6	1.0994	2.4511	2.6408	1.7744	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	94.296	S2	C1	H4	108.112
S2	C1	H5	112.421	S2	C1	H6	112.421
H4	C1	H5	107.779	H4	C1	H6	107.779
H5	C1	H6	108.132

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HSEh1PBE/STO-3G

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	-0.318
2	S	0.084
3	H	-0.015
4	H	0.088
5	H	0.081
6	H	0.081

	x	y	z	Total
	0.682	0.709	0.000	0.983
CHELPG
AIM
ESP

	x	y	z
x	1.976	-0.278	0.000
y	-0.278	2.331	0.000
z	0.000	0.000	0.908

<r²>	39.082
(<r²>)^1/2	6.252

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)