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	hartrees
Energy at 0K	-433.808052
Energy at 298.15K	-433.811917
HF Energy	-433.808052
Nuclear repulsion energy	55.860658

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'	3472	3099	1.20	29.17	0.74	0.85
2	A'	3286	2933	4.35	43.60	0.01	0.02
3	A'	2952	2634	29.32	63.00	0.31	0.48
4	A'	1692	1510	4.98	16.06	0.75	0.86
5	A'	1551	1384	3.48	3.99	0.73	0.84
6	A'	1231	1098	17.43	13.32	0.75	0.86
7	A'	914	815	0.42	5.92	0.49	0.65
8	A'	845	754	0.19	8.32	0.30	0.46
9	A"	3444	3073	6.13	30.23	0.75	0.86
10	A"	1681	1500	4.01	17.23	0.75	0.86
11	A"	1066	951	1.23	5.02	0.75	0.86
12	A"	253	226	9.31	9.56	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.153	0.000
S2	-0.050	-0.674	0.000
H3	1.308	-0.773	0.000
H4	-1.095	1.494	0.000
H5	0.443	1.571	0.893
H6	0.443	1.571	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8265	2.3562	1.0998	1.1024	1.1024
S2	1.8265		1.3616	2.4071	2.4659	2.4659
H3	2.3562	1.3616		3.3040	2.6535	2.6535
H4	1.0998	2.4071	3.3040		1.7801	1.7801
H5	1.1024	2.4659	2.6535	1.7801		1.7857
H6	1.1024	2.4659	2.6535	1.7801	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	94.168	S2	C1	H4	108.101
S2	C1	H5	112.321	S2	C1	H6	112.321
H4	C1	H5	107.868	H4	C1	H6	107.868
H5	C1	H6	108.180

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/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	-0.305
2	S	0.099
3	H	-0.026
4	H	0.081
5	H	0.075
6	H	0.075

	x	y	z	Total
	0.618	0.642	0.000	0.892
CHELPG
AIM
ESP

	x	y	z
x	2.017	-0.285	0.000
y	-0.285	2.419	0.000
z	0.000	0.000	0.928

<r²>	39.496
(<r²>)^1/2	6.285

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)