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	hartrees
Energy at 0K	-517.327588
Energy at 298.15K	-517.336165
Nuclear repulsion energy	169.554023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3034	16.30
2	A'	3135	3004	48.91
3	A'	3074	2946	5.04
4	A'	3055	2927	30.34
5	A'	2689	2577	5.94
6	A'	1481	1419	4.39
7	A'	1472	1410	14.09
8	A'	1401	1343	3.18
9	A'	1289	1236	16.59
10	A'	1187	1137	4.65
11	A'	1105	1059	21.36
12	A'	917	879	1.72
13	A'	860	825	7.75
14	A'	628	602	5.28
15	A'	405	388	0.34
16	A'	337	323	0.23
17	A'	269	258	0.09
18	A"	3164	3032	11.79
19	A"	3129	2999	0.01
20	A"	3051	2924	18.04
21	A"	1463	1402	2.71
22	A"	1456	1396	0.55
23	A"	1388	1330	7.67
24	A"	1329	1274	1.14
25	A"	1154	1106	1.61
26	A"	956	917	0.01
27	A"	927	888	1.48
28	A"	328	314	3.64
29	A"	243	233	0.00
30	A"	211	202	16.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.563	0.000
S2	-0.971	-1.000	0.000
H3	-0.799	1.323	0.000
H4	0.095	-1.839	0.000
C5	0.829	0.716	1.267
C6	0.829	0.716	-1.267
H7	1.616	-0.053	1.315
H8	1.616	-0.053	-1.315
H9	1.324	1.700	1.286
H10	0.207	0.621	2.166
H11	0.207	0.621	-2.166
H12	1.324	1.700	-1.286

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8397	1.1025	2.4037	1.5213	1.5213	2.1725	2.1725	2.1675	2.1765	2.1765	2.1675
S2	1.8397		2.3291	1.3565	2.7904	2.7904	3.0523	3.0523	3.7691	2.9505	2.9505	3.7691
H3	1.1025	2.3291		3.2857	2.1497	2.1497	3.0744	3.0744	2.5099	2.4888	2.4888	2.5099
H4	2.4037	1.3565	3.2857		2.9445	2.9445	2.6894	2.6894	3.9606	3.2796	3.2796	3.9606
C5	1.5213	2.7904	2.1497	2.9445		2.5331	1.1012	2.8066	1.1016	1.0976	3.4896	2.7799
C6	1.5213	2.7904	2.1497	2.9445	2.5331		2.8066	1.1012	2.7799	3.4896	1.0976	1.1016
H7	2.1725	3.0523	3.0744	2.6894	1.1012	2.8066		2.6309	1.7772	1.7783	3.8156	3.1503
H8	2.1725	3.0523	3.0744	2.6894	2.8066	1.1012	2.6309		3.1503	3.8156	1.7783	1.7772
H9	2.1675	3.7691	2.5099	3.9606	1.1016	2.7799	1.7772	3.1503		1.7848	3.7849	2.5717
H10	2.1765	2.9505	2.4888	3.2796	1.0976	3.4896	1.7783	3.8156	1.7848		4.3318	3.7849
H11	2.1765	2.9505	2.4888	3.2796	3.4896	1.0976	3.8156	1.7783	3.7849	4.3318		1.7848
H12	2.1675	3.7691	2.5099	3.9606	2.7799	1.1016	3.1503	1.7772	2.5717	3.7849	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.365	C1	C5	H7	110.855
C1	C5	H9	110.433	C1	C5	H10	111.394
C1	C6	H8	110.855	C1	C6	H11	111.394
C1	C6	H12	110.433	S2	C1	H3	101.728
S2	C1	C5	111.896	S2	C1	C6	111.896
H3	C1	C5	108.984	H3	C1	C6	108.984
C5	C1	C6	112.721	H7	C5	H9	107.572
H7	C5	H10	107.958	H8	C6	H11	107.958
H8	C6	H12	107.572	H9	C5	H10	108.499
H11	C6	H12	108.499

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: mPW1PW91/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.287
2	S	-0.109
3	H	0.075
4	H	0.084
5	C	-0.022
6	C	-0.022
7	H	0.042
8	H	0.042
9	H	0.044
10	H	0.054
11	H	0.054
12	H	0.044

	x	y	z	Total
	1.444	0.873	0.000	1.687
CHELPG
AIM
ESP

<r²>	125.278
(<r²>)^1/2	11.193

All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)