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	hartrees
Energy at 0K	-438.499580
Energy at 298.15K	-438.503381
HF Energy	-438.499580
Nuclear repulsion energy	55.944000

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'	3075	3055	5.32	57.77	0.75	0.86
2	A'	2988	2969	22.78	170.94	0.01	0.01
3	A'	2614	2597	2.38	129.88	0.21	0.35
4	A'	1433	1424	7.99	4.34	0.75	0.86
5	A'	1300	1292	4.49	0.16	0.42	0.59
6	A'	1055	1049	9.37	1.93	0.62	0.77
7	A'	774	769	0.28	8.13	0.18	0.31
8	A'	688	684	1.46	11.07	0.16	0.28
9	A"	3074	3054	5.05	72.23	0.75	0.86
10	A"	1421	1412	4.48	4.12	0.75	0.86
11	A"	938	932	4.73	0.07	0.75	0.86
12	A"	228	226	10.75	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.160	0.000
S2	-0.048	-0.669	0.000
H3	1.297	-0.832	0.000
H4	-1.102	1.461	0.000
H5	0.432	1.558	0.900
H6	0.432	1.558	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8296	2.4039	1.0962	1.0951	1.0951
S2	1.8296		1.3552	2.3768	2.4500	2.4500
H3	2.4039	1.3552		3.3189	2.6965	2.6965
H4	1.0962	2.3768	3.3189		1.7816	1.7816
H5	1.0951	2.4500	2.6965	1.7816		1.8005
H6	1.0951	2.4500	2.6965	1.7816	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.891	S2	C1	H4	105.923
S2	C1	H5	111.304	S2	C1	H6	111.304
H4	C1	H5	108.784	H4	C1	H6	108.784
H5	C1	H6	110.575

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.558
2	S	-0.142
3	H	0.092
4	H	0.210
5	H	0.199
6	H	0.199

	x	y	z	Total
	0.670	1.391	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	5.217	-0.172	0.000
y	-0.172	6.642	0.000
z	0.000	0.000	5.232

<r²>	40.926
(<r²>)^1/2	6.397

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)