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	hartrees
Energy at 0K	-517.052219
Energy at 298.15K	-517.045213
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3015	22.58
2	A'	3107	2984	64.98
3	A'	3064	2943	4.45
4	A'	3044	2923	36.21
5	A'	2664	2558	22.49
6	A'	1534	1473	5.00
7	A'	1527	1467	10.06
8	A'	1447	1390	2.94
9	A'	1316	1264	16.70
10	A'	1203	1155	3.04
11	A'	1125	1080	26.50
12	A'	899	863	3.01
13	A'	870	835	8.82
14	A'	606	582	7.41
15	A'	406	390	0.51
16	A'	338	325	0.31
17	A'	270	259	0.11
18	A"	3137	3013	17.19
19	A"	3098	2975	0.11
20	A"	3039	2918	16.21
21	A"	1517	1457	2.85
22	A"	1513	1453	0.60
23	A"	1429	1372	4.28
24	A"	1351	1297	1.75
25	A"	1142	1097	1.41
26	A"	965	926	0.07
27	A"	945	907	1.47
28	A"	326	313	2.98
29	A"	245	236	0.16
30	A"	185	177	18.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
S2	-0.980	-1.007	0.000
H3	-0.788	1.333	0.000
H4	0.083	-1.844	0.000
C5	0.837	0.720	1.273
C6	0.837	0.720	-1.273
H7	1.616	-0.050	1.322
H8	1.616	-0.050	-1.322
H9	1.336	1.698	1.286
H10	0.218	0.635	2.170
H11	1.336	1.698	-1.286
H12	0.218	0.635	-2.170

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8571	1.0967	2.4159	1.5308	1.5308	2.1781	2.1781	2.1702	2.1823	2.1702	2.1823
S2	1.8571		2.3479	1.3525	2.8117	2.8117	3.0662	3.0662	3.7861	2.9735	3.7861	2.9735
H3	1.0967	2.3479		3.2942	2.1534	2.1534	3.0726	3.0726	2.5096	2.4922	2.5096	2.4922
H4	2.4159	1.3525	3.2942		2.9606	2.9606	2.7048	2.7048	3.9714	3.2975	3.9714	3.2975
C5	1.5308	2.8117	2.1534	2.9606		2.5458	1.0969	2.8164	1.0979	1.0936	2.7845	3.4996
C6	1.5308	2.8117	2.1534	2.9606	2.5458		2.8164	1.0969	2.7845	3.4996	1.0979	1.0936
H7	2.1781	3.0662	3.0726	2.7048	1.0969	2.8164		2.6432	1.7714	1.7732	3.1522	3.8233
H8	2.1781	3.0662	3.0726	2.7048	2.8164	1.0969	2.6432		3.1522	3.8233	1.7714	1.7732
H9	2.1702	3.7861	2.5096	3.9714	1.0979	2.7845	1.7714	3.1522		1.7782	2.5721	3.7851
H10	2.1823	2.9735	2.4922	3.2975	1.0936	3.4996	1.7732	3.8233	1.7782		3.7851	4.3409
H11	2.1702	3.7861	2.5096	3.9714	2.7845	1.0979	3.1522	1.7714	2.5721	3.7851		1.7782
H12	2.1823	2.9735	2.4922	3.2975	3.4996	1.0936	3.8233	1.7732	3.7851	4.3409	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	96.394	C1	C5	H7	110.886
C1	C5	H9	110.230	C1	C5	H10	111.403
C1	C6	H8	110.886	C1	C6	H11	110.230
C1	C6	H12	111.403	S2	C1	H3	102.110
S2	C1	C5	111.852	S2	C1	C6	111.852
H3	C1	C5	108.986	H3	C1	C6	108.986
C5	C1	C6	112.484	H7	C5	H9	107.646
H7	C5	H10	108.078	H8	C6	H11	107.646
H8	C6	H12	108.078	H9	C5	H10	108.476
H11	C6	H12	108.476

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

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	C	-0.233	0.211	-0.022	0.149
2	S	-0.090	-0.368	-0.084	-0.362
3	H	0.172	0.106	0.031	0.164
4	H	0.088	0.188	0.011	0.200
5	C	-0.428	-0.296	-0.013	-0.475
6	C	-0.428	-0.296	-0.013	-0.475
7	H	0.146	0.090	0.008	0.148
8	H	0.146	0.090	0.008	0.148
9	H	0.147	0.080	0.010	0.136
10	H	0.166	0.058	0.027	0.116
11	H	0.147	0.080	0.027	0.116
12	H	0.166	0.058	0.010	0.136

	x	y	Total
	1.575	0.962	1.845
CHELPG	1.570	0.941	1.831
AIM	0.422	0.108	0.436
ESP	1.625	0.990	1.902

<r²>	126.649
(<r²>)^1/2	11.254

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

using model chemistry: G3B3

States and conformations

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