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	hartrees
Energy at 0K	-438.763819
Energy at 298.15K	-438.767654
HF Energy	-438.763819
Nuclear repulsion energy	56.172581

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	6.90	59.74	0.75	0.86
2	A'	3051	2955	23.72	153.12	0.00	0.00
3	A'	2671	2588	3.42	126.75	0.26	0.42
4	A'	1489	1443	7.36	6.17	0.75	0.86
5	A'	1359	1317	5.63	0.13	0.57	0.72
6	A'	1097	1063	10.62	3.47	0.75	0.86
7	A'	798	773	0.38	6.02	0.28	0.44
8	A'	698	676	1.66	14.83	0.21	0.34
9	A"	3133	3035	7.28	66.60	0.75	0.86
10	A"	1476	1430	4.55	5.63	0.75	0.86
11	A"	974	943	4.53	0.97	0.75	0.86
12	A"	231	223	11.58	1.67	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	-0.837	0.000
H4	-1.092	1.460	0.000
H5	0.431	1.553	0.892
H6	0.431	1.553	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8264	2.3996	1.0871	1.0860	1.0860
S2	1.8264		1.3428	2.3705	2.4400	2.4400
H3	2.3996	1.3428		3.3055	2.6897	2.6897
H4	1.0871	2.3705	3.3055		1.7673	1.7673
H5	1.0860	2.4400	2.6897	1.7673		1.7838
H6	1.0860	2.4400	2.6897	1.7673	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.255	S2	C1	H4	106.112
S2	C1	H5	111.258	S2	C1	H6	111.258
H4	C1	H5	108.825	H4	C1	H6	108.825
H5	C1	H6	110.415

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/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	-0.342
2	S	-0.031
3	H	0.029
4	H	0.115
5	H	0.114
6	H	0.114

	x	y	z	Total
	0.695	1.385	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	4.738	-0.188	0.000
y	-0.188	6.085	0.000
z	0.000	0.000	4.278

<r²>	40.704
(<r²>)^1/2	6.380

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)