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	hartrees
Energy at 0K	-438.485705
Energy at 298.15K	-438.489602
HF Energy	-438.485705
Nuclear repulsion energy	56.255602

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'	3195	3045	5.49	65.61	0.75	0.86
2	A'	3096	2950	23.54	113.53	0.00	0.01
3	A'	2732	2604	19.13	137.77	0.39	0.56
4	A'	1514	1443	10.51	17.87	0.75	0.86
5	A'	1399	1333	5.93	5.12	0.49	0.65
6	A'	1124	1071	23.59	17.47	0.71	0.83
7	A'	817	778	0.97	10.06	0.53	0.69
8	A'	737	702	2.44	10.54	0.28	0.44
9	A"	3190	3041	8.01	72.56	0.75	0.86
10	A"	1505	1434	7.21	19.80	0.75	0.86
11	A"	998	951	7.93	7.69	0.75	0.86
12	A"	257	245	20.87	4.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.151	0.000
S2	-0.048	-0.666	0.000
H3	1.288	-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		1.8169	2.3886	1.0926	1.0923	1.0923
S2	1.8169		1.3461	2.3691	2.4415	2.4415
H3	2.3886	1.3461		3.3044	2.6867	2.6867
H4	1.0926	2.3691	3.3044		1.7724	1.7724
H5	1.0923	2.4415	2.6867	1.7724		1.7907
H6	1.0923	2.4415	2.6867	1.7724	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.954	S2	C1	H4	106.353
S2	C1	H5	111.683	S2	C1	H6	111.683
H4	C1	H5	108.425	H4	C1	H6	108.425
H5	C1	H6	110.098

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/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	-0.672
2	S	-0.083
3	H	0.113
4	H	0.218
5	H	0.212
6	H	0.212

	x	y	z	Total
	0.943	1.509	0.000	1.780
CHELPG
AIM
ESP

	x	y	z
x	3.819	-0.233	0.000
y	-0.233	4.719	0.000
z	0.000	0.000	3.093

<r²>	40.400
(<r²>)^1/2	6.356

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)