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	hartrees
Energy at 0K	-436.258797
Energy at 298.15K	-436.262583
HF Energy	-436.258797
Nuclear repulsion energy	54.322552

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'	3128	3099	3.69	55.40	0.75	0.86
2	A'	3023	2995	15.60	102.58	0.01	0.01
3	A'	2397	2375	36.79	128.47	0.38	0.55
4	A'	1497	1484	12.78	19.54	0.75	0.86
5	A'	1353	1340	3.75	2.66	0.51	0.68
6	A'	1069	1059	23.38	24.31	0.73	0.85
7	A'	773	766	2.27	13.33	0.66	0.80
8	A'	635	629	4.77	16.52	0.32	0.49
9	A"	3123	3095	8.13	59.32	0.75	0.86
10	A"	1497	1483	11.24	23.12	0.75	0.86
11	A"	955	946	9.70	12.51	0.75	0.86
12	A"	232	230	25.37	14.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.214	0.000
S2	-0.050	-0.695	0.000
H3	1.330	-0.836	0.000
H4	-1.111	1.500	0.000
H5	0.441	1.589	0.908
H6	0.441	1.589	-0.908

	C1	S2	H3	H4	H5	H6
C1		1.9089	2.4708	1.0987	1.0986	1.0986
S2	1.9089		1.3870	2.4384	2.5067	2.5067
H3	2.4708	1.3870		3.3785	2.7378	2.7378
H4	1.0987	2.4384	3.3785		1.8001	1.8001
H5	1.0986	2.5067	2.7378	1.8001		1.8167
H6	1.0986	2.5067	2.7378	1.8001	1.8167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	95.821	S2	C1	H4	105.125
S2	C1	H5	109.978	S2	C1	H6	109.978
H4	C1	H5	110.009	H4	C1	H6	110.009
H5	C1	H6	111.548

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBEultrafine/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	-0.833
2	S	-0.005
3	H	0.093
4	H	0.255
5	H	0.245
6	H	0.245

	x	y	z	Total
	1.120	1.643	0.000	1.988
CHELPG
AIM
ESP

	x	y	z
x	3.846	-0.272	0.000
y	-0.272	4.801	0.000
z	0.000	0.000	2.435

<r²>	42.702
(<r²>)^1/2	6.535

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)