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	hartrees
Energy at 0K	-438.608806
Energy at 298.15K	-438.612542
HF Energy	-438.608806
Nuclear repulsion energy	54.027555

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'	3123	3100	10.03	63.35	0.75	0.86
2	A'	3014	2991	23.29	117.55	0.01	0.01
3	A'	2401	2383	63.22	152.02	0.39	0.56
4	A'	1488	1477	9.71	19.44	0.75	0.86
5	A'	1352	1342	9.33	2.66	0.49	0.66
6	A'	1058	1050	22.03	24.16	0.73	0.84
7	A'	757	752	1.98	12.42	0.66	0.79
8	A'	614	610	4.29	20.01	0.31	0.48
9	A"	3115	3092	15.53	67.77	0.75	0.86
10	A"	1483	1472	8.55	22.75	0.75	0.86
11	A"	957	950	8.16	13.42	0.75	0.86
12	A"	214	212	21.70	10.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.223	0.000
S2	-0.050	-0.700	0.000
H3	1.335	-0.856	0.000
H4	-1.109	1.511	0.000
H5	0.440	1.602	0.905
H6	0.440	1.602	-0.905

	C1	S2	H3	H4	H5	H6
C1		1.9229	2.4981	1.0974	1.0975	1.0975
S2	1.9229		1.3943	2.4516	2.5221	2.5221
H3	2.4981	1.3943		3.4026	2.7681	2.7681
H4	1.0974	2.4516	3.4026		1.7971	1.7971
H5	1.0975	2.5221	2.7681	1.7971		1.8109
H6	1.0975	2.5221	2.7681	1.7971	1.8109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.411	S2	C1	H4	105.225
S2	C1	H5	110.221	S2	C1	H6	110.221
H4	C1	H5	109.915	H4	C1	H6	109.915
H5	C1	H6	111.179

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/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	-0.556
2	S	-0.002
3	H	0.047
4	H	0.175
5	H	0.168
6	H	0.168

	x	y	z	Total
	1.058	1.684	0.000	1.989
CHELPG
AIM
ESP

	x	y	z
x	3.993	-0.279	0.000
y	-0.279	5.068	0.000
z	0.000	0.000	2.793

<r²>	43.068
(<r²>)^1/2	6.563

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)