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	hartrees
Energy at 0K	-517.252775
Energy at 298.15K	-517.261332
Nuclear repulsion energy	169.437332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3023	20.32
2	A'	3118	2994	58.34
3	A'	3070	2948	4.23
4	A'	3044	2922	35.97
5	A'	2690	2583	9.68
6	A'	1504	1444	7.86
7	A'	1498	1438	15.13
8	A'	1419	1363	5.23
9	A'	1302	1250	14.32
10	A'	1189	1141	3.52
11	A'	1113	1069	26.87
12	A'	906	869	2.29
13	A'	868	833	10.22
14	A'	622	597	6.25
15	A'	406	390	0.64
16	A'	338	325	0.27
17	A'	271	260	0.08
18	A"	3147	3021	13.54
19	A"	3112	2987	0.00
20	A"	3039	2918	21.30
21	A"	1487	1428	3.83
22	A"	1482	1423	0.97
23	A"	1402	1346	11.55
24	A"	1329	1276	0.70
25	A"	1142	1096	1.06
26	A"	957	919	0.11
27	A"	932	895	1.79
28	A"	327	314	3.35
29	A"	244	235	0.27
30	A"	205	197	19.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
S2	-0.977	-0.998	0.000
H3	-0.787	1.328	0.000
H4	0.081	-1.835	0.000
C5	0.835	0.714	1.269
C6	0.835	0.714	-1.269
H7	1.614	-0.055	1.317
H8	1.614	-0.055	-1.317
H9	1.331	1.692	1.284
H10	0.216	0.626	2.166
H11	0.216	0.626	-2.166
H12	1.331	1.692	-1.284

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8427	1.0970	2.4005	1.5260	1.5260	2.1733	2.1733	2.1664	2.1774	2.1774	2.1664
S2	1.8427		2.3339	1.3488	2.7971	2.7971	3.0556	3.0556	3.7702	2.9583	2.9583	3.7702
H3	1.0970	2.3339		3.2799	2.1489	2.1489	3.0683	3.0683	2.5042	2.4883	2.4883	2.5042
H4	2.4005	1.3488	3.2799		2.9453	2.9453	2.6929	2.6929	3.9561	3.2807	3.2807	3.9561
C5	1.5260	2.7971	2.1489	2.9453		2.5375	1.0962	2.8081	1.0969	1.0930	3.4908	2.7785
C6	1.5260	2.7971	2.1489	2.9453	2.5375		2.8081	1.0962	2.7785	3.4908	1.0930	1.0969
H7	2.1733	3.0556	3.0683	2.6929	1.0962	2.8081		2.6339	1.7702	1.7712	3.8139	3.1462
H8	2.1733	3.0556	3.0683	2.6929	2.8081	1.0962	2.6339		3.1462	3.8139	1.7712	1.7702
H9	2.1664	3.7702	2.5042	3.9561	1.0969	2.7785	1.7702	3.1462		1.7769	3.7792	2.5684
H10	2.1774	2.9583	2.4883	3.2807	1.0930	3.4908	1.7712	3.8139	1.7769		4.3315	3.7792
H11	2.1774	2.9583	2.4883	3.2807	3.4908	1.0930	3.8139	1.7712	3.7792	4.3315		1.7769
H12	2.1664	3.7702	2.5042	3.9561	2.7785	1.0969	3.1462	1.7702	2.5684	3.7792	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.323	C1	C5	H7	110.887
C1	C5	H9	110.300	C1	C5	H10	111.409
C1	C6	H8	110.887	C1	C6	H11	111.409
C1	C6	H12	110.300	S2	C1	H3	102.109
S2	C1	C5	111.914	S2	C1	C6	111.914
H3	C1	C5	108.920	H3	C1	C6	108.920
C5	C1	C6	112.485	H7	C5	H9	107.640
H7	C5	H10	108.012	H8	C6	H11	108.012
H8	C6	H12	107.640	H9	C5	H10	108.468
H11	C6	H12	108.468

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

using model chemistry: B3PW91/6-31+G**

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	0.069
2	S	-0.087
3	H	0.193
4	H	0.057
5	C	-0.625
6	C	-0.625
7	H	0.165
8	H	0.165
9	H	0.162
10	H	0.182
11	H	0.182
12	H	0.162

	x	y	z	Total
	1.575	1.004	0.000	1.868
CHELPG
AIM
ESP

<r²>	125.937
(<r²>)^1/2	11.222

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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