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	hartrees
Energy at 0K	-438.463650
Energy at 298.15K	-438.467469
HF Energy	-438.463650
Nuclear repulsion energy	55.644540

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'	3092	3074	4.92	72.37	0.75	0.86
2	A'	2985	2968	24.48	146.44	0.00	0.01
3	A'	2600	2585	7.96	138.44	0.31	0.47
4	A'	1407	1399	7.86	14.51	0.75	0.86
5	A'	1282	1274	7.87	3.91	0.41	0.58
6	A'	1048	1042	12.42	12.10	0.73	0.84
7	A'	772	768	0.32	9.85	0.42	0.59
8	A'	691	687	2.20	7.77	0.25	0.41
9	A"	3085	3067	8.16	77.01	0.75	0.86
10	A"	1397	1389	4.71	15.47	0.75	0.86
11	A"	927	921	6.41	6.10	0.75	0.86
12	A"	249	248	15.95	9.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.163	0.000
S2	-0.048	-0.672	0.000
H3	1.310	-0.829	0.000
H4	-1.113	1.465	0.000
H5	0.434	1.571	0.909
H6	0.434	1.571	-0.909

	C1	S2	H3	H4	H5	H6
C1		1.8347	2.4107	1.1068	1.1066	1.1066
S2	1.8347		1.3671	2.3874	2.4673	2.4673
H3	2.4107	1.3671		3.3365	2.7114	2.7114
H4	1.1068	2.3874	3.3365		1.7972	1.7972
H5	1.1066	2.4673	2.7114	1.7972		1.8173
H6	1.1066	2.4673	2.7114	1.7972	1.8173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.597	S2	C1	H4	105.835
S2	C1	H5	111.629	S2	C1	H6	111.629
H4	C1	H5	108.578	H4	C1	H6	108.578
H5	C1	H6	110.400

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.184
2	S	-0.131
3	H	0.087
4	H	0.080
5	H	0.074
6	H	0.074

	x	y	z	Total
	0.790	1.284	0.000	1.507
CHELPG
AIM
ESP

	x	y	z
x	4.130	-0.273	0.000
y	-0.273	5.186	0.000
z	0.000	0.000	2.985

<r²>	40.894
(<r²>)^1/2	6.395

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)