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	hartrees
Energy at 0K	-517.237157
Energy at 298.15K	-517.245703
Nuclear repulsion energy	169.425326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3018	20.41
2	A'	3124	2989	58.75
3	A'	3073	2940	4.85
4	A'	3052	2920	32.62
5	A'	2691	2575	20.20
6	A'	1529	1463	6.26
7	A'	1522	1456	12.57
8	A'	1441	1378	4.23
9	A'	1317	1260	14.39
10	A'	1202	1150	2.95
11	A'	1125	1076	28.53
12	A'	911	872	2.23
13	A'	873	835	10.20
14	A'	623	596	6.37
15	A'	405	387	0.59
16	A'	338	323	0.30
17	A'	272	261	0.13
18	A"	3153	3016	14.66
19	A"	3117	2982	0.02
20	A"	3048	2916	17.48
21	A"	1512	1446	3.47
22	A"	1507	1442	0.61
23	A"	1423	1361	7.46
24	A"	1346	1288	0.97
25	A"	1152	1102	1.42
26	A"	966	924	0.01
27	A"	941	900	2.08
28	A"	327	313	3.59
29	A"	248	237	0.14
30	A"	200	191	20.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.565	0.000
S2	-0.978	-0.997	0.000
H3	-0.786	1.331	0.000
H4	0.081	-1.834	0.000
C5	0.835	0.713	1.269
C6	0.835	0.713	-1.269
H7	1.612	-0.060	1.317
H8	1.612	-0.060	-1.317
H9	1.335	1.690	1.283
H10	0.216	0.627	2.166
H11	0.216	0.627	-2.166
H12	1.335	1.690	-1.283

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8429	1.0975	2.4008	1.5259	1.5259	2.1737	2.1737	2.1669	2.1777	2.1777	2.1669
S2	1.8429		2.3364	1.3499	2.7962	2.7962	3.0532	3.0532	3.7705	2.9587	2.9587	3.7705
H3	1.0975	2.3364		3.2824	2.1491	2.1491	3.0693	3.0693	2.5050	2.4880	2.4880	2.5050
H4	2.4008	1.3499	3.2824		2.9438	2.9438	2.6887	2.6887	3.9546	3.2816	3.2816	3.9546
C5	1.5259	2.7962	2.1491	2.9438		2.5373	1.0970	2.8087	1.0977	1.0938	3.4912	2.7781
C6	1.5259	2.7962	2.1491	2.9438	2.5373		2.8087	1.0970	2.7781	3.4912	1.0938	1.0977
H7	2.1737	3.0532	3.0693	2.6887	1.0970	2.8087		2.6348	1.7714	1.7728	3.8154	3.1466
H8	2.1737	3.0532	3.0693	2.6887	2.8087	1.0970	2.6348		3.1466	3.8154	1.7728	1.7714
H9	2.1669	3.7705	2.5050	3.9546	1.0977	2.7781	1.7714	3.1466		1.7783	3.7792	2.5669
H10	2.1777	2.9587	2.4880	3.2816	1.0938	3.4912	1.7728	3.8154	1.7783		4.3321	3.7792
H11	2.1777	2.9587	2.4880	3.2816	3.4912	1.0938	3.8154	1.7728	3.7792	4.3321		1.7783
H12	2.1669	3.7705	2.5050	3.9546	2.7781	1.0977	3.1466	1.7714	2.5669	3.7792	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.294	C1	C5	H7	110.882
C1	C5	H9	110.297	C1	C5	H10	111.388
C1	C6	H8	110.882	C1	C6	H11	111.388
C1	C6	H12	110.297	S2	C1	H3	102.248
S2	C1	C5	111.861	S2	C1	C6	111.861
H3	C1	C5	108.909	H3	C1	C6	108.909
C5	C1	C6	112.486	H7	C5	H9	107.633
H7	C5	H10	108.040	H8	C6	H11	108.040
H8	C6	H12	107.633	H9	C5	H10	108.477
H11	C6	H12	108.477

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.295	0.160
2	S	-0.087	-0.369
3	H	0.203	0.173
4	H	0.102	0.209
5	C	-0.492	-0.543
6	C	-0.492	-0.543
7	H	0.169	0.167
8	H	0.169	0.167
9	H	0.172	0.155
10	H	0.190	0.134
11	H	0.190	0.134
12	H	0.172	0.155

	x	y	z	Total
	1.618	0.960	0.000	1.882
CHELPG
AIM
ESP	1.669	0.987	0.000	1.939

<r²>	125.564
(<r²>)^1/2	11.206

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

using model chemistry: B3PW91/6-31G*

States and conformations

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