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	hartrees
Energy at 0K	-438.757847
Energy at 298.15K	-438.761700
HF Energy	-438.757847
Nuclear repulsion energy	56.147888

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'	3136	3027	7.34	57.28	0.75	0.86
2	A'	3049	2943	24.86	162.08	0.00	0.01
3	A'	2687	2594	3.15	126.79	0.22	0.36
4	A'	1497	1445	6.96	4.38	0.75	0.86
5	A'	1357	1309	7.42	0.22	0.05	0.09
6	A'	1096	1058	9.63	1.95	0.65	0.79
7	A'	791	763	0.30	6.94	0.20	0.33
8	A'	700	676	2.25	14.48	0.18	0.30
9	A"	3135	3026	7.45	69.54	0.75	0.86
10	A"	1485	1434	3.93	4.25	0.75	0.86
11	A"	971	937	3.64	0.10	0.75	0.86
12	A"	242	234	11.05	0.26	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	1.286	-0.832	0.000
H4	-1.095	1.458	0.000
H5	0.433	1.550	0.895
H6	0.433	1.550	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8267	2.3970	1.0891	1.0881	1.0881
S2	1.8267		1.3444	2.3694	2.4387	2.4387
H3	2.3970	1.3444		3.3039	2.6837	2.6837
H4	1.0891	2.3694	3.3039		1.7730	1.7730
H5	1.0881	2.4387	2.6837	1.7730		1.7897
H6	1.0881	2.4387	2.6837	1.7730	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.034	S2	C1	H4	105.913
S2	C1	H5	111.023	S2	C1	H6	111.023
H4	C1	H5	109.047	H4	C1	H6	109.047
H5	C1	H6	110.644

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/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	-0.330
2	S	-0.196
3	H	0.084
4	H	0.153
5	H	0.144
6	H	0.144

	x	y	z	Total
	0.692	1.428	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	5.035	-0.169	0.000
y	-0.169	6.436	0.000
z	0.000	0.000	5.027

<r²>	40.630
(<r²>)^1/2	6.374

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)