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	hartrees
Energy at 0K	-438.764307
Energy at 298.15K	-438.768139
HF Energy	-438.764307
Nuclear repulsion energy	56.173136

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'	3133	3035	6.37	56.84	0.75	0.86
2	A'	3051	2956	23.61	160.08	0.00	0.01
3	A'	2670	2587	2.70	127.78	0.22	0.36
4	A'	1490	1443	7.64	4.31	0.75	0.86
5	A'	1360	1317	5.47	0.36	0.04	0.08
6	A'	1097	1063	10.20	1.85	0.61	0.76
7	A'	798	773	0.29	6.18	0.20	0.34
8	A'	698	676	1.63	15.53	0.18	0.30
9	A"	3133	3036	6.01	68.56	0.75	0.86
10	A"	1477	1431	4.50	4.17	0.75	0.86
11	A"	974	944	4.25	0.07	0.75	0.86
12	A"	229	222	10.44	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.668	0.000
H3	1.284	-0.838	0.000
H4	-1.092	1.461	0.000
H5	0.431	1.552	0.892
H6	0.431	1.552	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8264	2.4002	1.0871	1.0860	1.0860
S2	1.8264		1.3427	2.3705	2.4397	2.4397
H3	2.4002	1.3427		3.3060	2.6900	2.6900
H4	1.0871	2.3705	3.3060		1.7674	1.7674
H5	1.0860	2.4397	2.6900	1.7674		1.7839
H6	1.0860	2.4397	2.6900	1.7674	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.290	S2	C1	H4	106.112
S2	C1	H5	111.238	S2	C1	H6	111.238
H4	C1	H5	108.841	H4	C1	H6	108.841
H5	C1	H6	110.424

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.917
2	S	0.082
3	H	-0.002
4	H	0.305
5	H	0.266
6	H	0.266

	x	y	z	Total
	0.671	1.394	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	5.110	-0.168	0.000
y	-0.168	6.495	0.000
z	0.000	0.000	5.123

<r²>	40.756
(<r²>)^1/2	6.384

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)