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	hartrees
Energy at 0K	-517.246953
Energy at 298.15K	-517.255376
Nuclear repulsion energy	162.619016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3006	28.90
2	A'	3072	2944	39.95
3	A'	3056	2929	7.72
4	A'	3050	2923	21.14
5	A'	2716	2603	16.27
6	A'	1515	1452	4.84
7	A'	1502	1439	1.08
8	A'	1495	1433	3.11
9	A'	1420	1361	1.95
10	A'	1382	1325	5.08
11	A'	1276	1223	31.16
12	A'	1141	1093	5.54
13	A'	1062	1018	0.09
14	A'	941	902	2.55
15	A'	858	822	3.51
16	A'	743	712	2.61
17	A'	352	338	0.57
18	A'	221	212	2.52
19	A"	3137	3007	53.12
20	A"	3125	2995	4.43
21	A"	3095	2966	1.37
22	A"	1506	1443	7.96
23	A"	1329	1274	0.01
24	A"	1248	1196	0.35
25	A"	1074	1029	2.89
26	A"	872	836	0.00
27	A"	754	722	4.59
28	A"	234	224	0.51
29	A"	182	175	19.45
30	A"	107	103	4.47

Atom	x (Å)	y (Å)	z (Å)
H1	3.063	-1.067	0.000
H2	2.649	0.406	0.885
H3	2.649	0.406	-0.885
C4	2.405	-0.192	0.000
H5	0.726	-1.232	0.879
H6	0.726	-1.232	-0.879
C7	0.936	-0.611	0.000
H8	0.176	1.209	0.888
H9	0.176	1.209	-0.888
C10	0.000	0.594	0.000
H11	-2.318	1.237	0.000
S12	-1.744	0.020	0.000

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7675	1.7675	1.0943	2.5018	2.5018	2.1745	3.7819	3.7819	3.4839	5.8529	4.9277
H2	1.7675		1.7690	1.0955	2.5265	3.0811	2.1796	2.6004	3.1469	2.7993	5.1129	4.4977
H3	1.7675	1.7690		1.0955	3.0811	2.5265	2.1796	3.1469	2.6004	2.7993	5.1129	4.4977
C4	1.0943	1.0955	1.0955		2.1618	2.1618	1.5273	2.7789	2.7789	2.5304	4.9344	4.1544
H5	2.5018	2.5265	3.0811	2.1618		1.7579	1.0967	2.5028	3.0635	2.1526	4.0168	2.9052
H6	2.5018	3.0811	2.5265	2.1618	1.7579		1.0967	3.0635	2.5028	2.1526	4.0168	2.9052
C7	2.1745	2.1796	2.1796	1.5273	1.0967	1.0967		2.1632	2.1632	1.5258	3.7422	2.7534
H8	3.7819	2.6004	3.1469	2.7789	2.5028	3.0635	2.1632		1.7754	1.0945	2.6469	2.4265
H9	3.7819	3.1469	2.6004	2.7789	3.0635	2.5028	2.1632	1.7754		1.0945	2.6469	2.4265
C10	3.4839	2.7993	2.7993	2.5304	2.1526	2.1526	1.5258	1.0945	1.0945		2.4052	1.8357
H11	5.8529	5.1129	5.1129	4.9344	4.0168	4.0168	3.7422	2.6469	2.6469	2.4052		1.3459
S12	4.9277	4.4977	4.4977	4.1544	2.9052	2.9052	2.7534	2.4265	2.4265	1.8357	1.3459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.638	H1	C4	H3	107.638
H1	C4	C7	111.013	H2	C4	H3	107.683
H2	C4	C7	111.343	H3	C4	C7	111.343
C4	C7	H5	109.860	C4	C7	H6	109.860
C4	C7	C10	111.952	H5	C7	H6	106.532
H5	C7	C10	109.242	H6	C7	C10	109.242
C7	C10	H8	110.204	C7	C10	H9	110.204
C7	C10	S12	109.643	H8	C10	H9	108.401
H8	C10	S12	109.181	H9	C10	S12	109.181
C10	S12	H11	97.019

All results from a given calculation for C₃H₇SH (1-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
1	H	0.137
2	H	0.132
3	H	0.132
4	C	-0.392
5	H	0.145
6	H	0.145
7	C	-0.248
8	H	0.160
9	H	0.160
10	C	-0.385
11	H	0.069
12	S	-0.055

	x	y	z	Total
	1.383	1.188	0.000	1.824
CHELPG
AIM
ESP

<r²>	157.961
(<r²>)^1/2	12.568

All results from a given calculation for C3H7SH (1-Propanethiol)

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

States and conformations

All results from a given calculation for C₃H₇SH (1-Propanethiol)