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	hartrees
Energy at 0K	-517.348246
Energy at 298.15K	-517.356840
Nuclear repulsion energy	170.052938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3008	24.72
2	A'	3122	2980	70.16
3	A'	3076	2936	4.20
4	A'	3053	2914	37.33
5	A'	2645	2525	11.64
6	A'	1525	1455	9.17
7	A'	1518	1449	15.55
8	A'	1435	1370	6.13
9	A'	1321	1261	13.36
10	A'	1203	1148	3.21
11	A'	1126	1075	30.78
12	A'	917	875	2.05
13	A'	876	836	9.85
14	A'	631	602	5.84
15	A'	406	388	0.63
16	A'	341	325	0.29
17	A'	275	262	0.20
18	A"	3150	3006	17.64
19	A"	3113	2971	0.00
20	A"	3048	2909	19.54
21	A"	1506	1438	3.98
22	A"	1501	1433	0.23
23	A"	1418	1353	10.08
24	A"	1347	1286	0.42
25	A"	1157	1104	1.07
26	A"	968	924	0.03
27	A"	941	899	2.44
28	A"	329	314	2.45
29	A"	249	237	0.36
30	A"	202	193	19.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.562	0.000
S2	-0.973	-0.992	0.000
H3	-0.786	1.324	0.000
H4	0.087	-1.830	0.000
C5	0.831	0.710	1.265
C6	0.831	0.710	-1.265
H7	1.606	-0.060	1.316
H8	1.606	-0.060	-1.316
H9	1.331	1.683	1.284
H10	0.214	0.623	2.159
H11	0.214	0.623	-2.159
H12	1.331	1.683	-1.284

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8342	1.0942	2.3939	1.5202	1.5202	2.1673	2.1673	2.1621	2.1703	2.1703	2.1621
S2	1.8342		2.3240	1.3511	2.7841	2.7841	3.0418	3.0418	3.7568	2.9460	2.9460	3.7568
H3	1.0942	2.3240		3.2725	2.1421	2.1421	3.0601	3.0601	2.5010	2.4800	2.4800	2.5010
H4	2.3939	1.3511	3.2725		2.9333	2.9333	2.6782	2.6782	3.9416	3.2703	3.2703	3.9416
C5	1.5202	2.7841	2.1421	2.9333		2.5292	1.0935	2.8022	1.0940	1.0900	3.4798	2.7733
C6	1.5202	2.7841	2.1421	2.9333	2.5292		2.8022	1.0935	2.7733	3.4798	1.0900	1.0940
H7	2.1673	3.0418	3.0601	2.6782	1.0935	2.8022		2.6318	1.7645	1.7649	3.8051	3.1419
H8	2.1673	3.0418	3.0601	2.6782	2.8022	1.0935	2.6318		3.1419	3.8051	1.7649	1.7645
H9	2.1621	3.7568	2.5010	3.9416	1.0940	2.7733	1.7645	3.1419		1.7710	3.7714	2.5678
H10	2.1703	2.9460	2.4800	3.2703	1.0900	3.4798	1.7649	3.8051	1.7710		4.3178	3.7714
H11	2.1703	2.9460	2.4800	3.2703	3.4798	1.0900	3.8051	1.7649	3.7714	4.3178		1.7710
H12	2.1621	3.7568	2.5010	3.9416	2.7733	1.0940	3.1419	1.7645	2.5678	3.7714	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.269	C1	C5	H7	110.977
C1	C5	H9	110.531	C1	C5	H10	111.431
C1	C6	H8	110.977	C1	C6	H11	111.431
C1	C6	H12	110.531	S2	C1	H3	102.076
S2	C1	C5	111.855	S2	C1	C6	111.855
H3	C1	C5	108.945	H3	C1	C6	108.945
C5	C1	C6	112.578	H7	C5	H9	107.534
H7	C5	H10	107.859	H8	C6	H11	107.859
H8	C6	H12	107.534	H9	C5	H10	108.367
H11	C6	H12	108.367

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

using model chemistry: mPW1PW91/6-311G*

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	-0.449
2	S	-0.108
3	H	0.259
4	H	0.150
5	C	-0.620
6	C	-0.620
7	H	0.220
8	H	0.220
9	H	0.223
10	H	0.251
11	H	0.251
12	H	0.223

	x	y	z	Total
	1.622	0.979	0.000	1.894
CHELPG
AIM
ESP

<r²>	125.190
(<r²>)^1/2	11.189

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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