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	hartrees
Energy at 0K	-517.285076
Energy at 298.15K	-517.293626
Nuclear repulsion energy	169.632147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3015	25.35
2	A'	3102	2986	69.70
3	A'	3057	2943	3.95
4	A'	3034	2921	39.00
5	A'	2628	2530	12.44
6	A'	1517	1460	9.18
7	A'	1510	1454	15.30
8	A'	1427	1374	5.94
9	A'	1312	1263	13.58
10	A'	1194	1150	3.38
11	A'	1119	1077	31.09
12	A'	907	873	2.35
13	A'	868	836	9.58
14	A'	620	596	6.16
15	A'	405	389	0.59
16	A'	339	326	0.29
17	A'	273	263	0.20
18	A"	3129	3012	17.85
19	A"	3093	2977	0.02
20	A"	3029	2916	19.99
21	A"	1499	1443	3.96
22	A"	1494	1438	0.26
23	A"	1410	1357	9.73
24	A"	1339	1289	0.57
25	A"	1147	1104	1.20
26	A"	961	925	0.06
27	A"	937	902	2.42
28	A"	326	314	2.17
29	A"	248	239	0.33
30	A"	191	183	18.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
S2	-0.973	-0.999	0.000
H3	-0.790	1.323	0.000
H4	0.092	-1.834	0.000
C5	0.831	0.715	1.268
C6	0.831	0.715	-1.268
H7	1.609	-0.053	1.322
H8	1.609	-0.053	-1.322
H9	1.328	1.691	1.287
H10	0.212	0.628	2.163
H11	0.212	0.628	-2.163
H12	1.328	1.691	-1.287

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8412	1.0956	2.3997	1.5229	1.5229	2.1716	2.1716	2.1657	2.1739	2.1739	2.1657
S2	1.8412		2.3297	1.3528	2.7924	2.7924	3.0507	3.0507	3.7667	2.9543	2.9543	3.7667
H3	1.0956	2.3297		3.2780	2.1453	2.1453	3.0651	3.0651	2.5055	2.4825	2.4825	2.5055
H4	2.3997	1.3528	3.2780		2.9410	2.9410	2.6868	2.6868	3.9510	3.2791	3.2791	3.9510
C5	1.5229	2.7924	2.1453	2.9410		2.5351	1.0949	2.8106	1.0958	1.0916	3.4866	2.7794
C6	1.5229	2.7924	2.1453	2.9410	2.5351		2.8106	1.0949	2.7794	3.4866	1.0916	1.0958
H7	2.1716	3.0507	3.0651	2.6868	1.0949	2.8106		2.6430	1.7669	1.7674	3.8151	3.1502
H8	2.1716	3.0507	3.0651	2.6868	2.8106	1.0949	2.6430		3.1502	3.8151	1.7674	1.7669
H9	2.1657	3.7667	2.5055	3.9510	1.0958	2.7794	1.7669	3.1502		1.7731	3.7782	2.5735
H10	2.1739	2.9543	2.4825	3.2791	1.0916	3.4866	1.7674	3.8151	1.7731		4.3252	3.7782
H11	2.1739	2.9543	2.4825	3.2791	3.4866	1.0916	3.8151	1.7674	3.7782	4.3252		1.7731
H12	2.1657	3.7667	2.5055	3.9510	2.7794	1.0958	3.1502	1.7669	2.5735	3.7782	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.205	C1	C5	H7	111.047
C1	C5	H9	110.526	C1	C5	H10	111.427
C1	C6	H8	111.047	C1	C6	H11	111.427
C1	C6	H12	110.526	S2	C1	H3	101.977
S2	C1	C5	111.859	S2	C1	C6	111.859
H3	C1	C5	108.931	H3	C1	C6	108.931
C5	C1	C6	112.675	H7	C5	H9	107.522
H7	C5	H10	107.864	H8	C6	H11	107.864
H8	C6	H12	107.522	H9	C5	H10	108.310
H11	C6	H12	108.310

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

using model chemistry: B3PW91/6-311G*

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	-0.442
2	S	-0.108
3	H	0.257
4	H	0.148
5	C	-0.617
6	C	-0.617
7	H	0.219
8	H	0.219
9	H	0.221
10	H	0.249
11	H	0.249
12	H	0.221

	x	y	z	Total
	1.615	0.986	0.000	1.892
CHELPG
AIM
ESP

<r²>	125.749
(<r²>)^1/2	11.214

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

using model chemistry: B3PW91/6-311G*

States and conformations

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