CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-594.833993
Energy at 298.15K	-594.846713
HF Energy	-593.862478
Nuclear repulsion energy	287.831888

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	2989	38.48
2	A'	3153	2938	32.31
3	A'	3122	2908	39.30
4	A'	3121	2908	37.37
5	A'	3115	2902	17.80
6	A'	3102	2890	11.93
7	A'	2813	2621	16.76
8	A'	1566	1459	6.20
9	A'	1556	1450	0.27
10	A'	1547	1441	3.35
11	A'	1546	1440	0.68
12	A'	1542	1437	0.68
13	A'	1472	1372	2.62
14	A'	1470	1369	2.24
15	A'	1433	1335	13.23
16	A'	1365	1271	13.62
17	A'	1294	1205	13.30
18	A'	1177	1097	2.94
19	A'	1116	1040	0.08
20	A'	1106	1031	0.26
21	A'	1069	996	0.68
22	A'	941	876	0.09
23	A'	908	846	3.26
24	A'	783	729	1.55
25	A'	451	421	1.09
26	A'	357	332	0.32
27	A'	255	238	1.02
28	A'	117	109	1.09
29	A"	3214	2994	24.69
30	A"	3203	2984	53.99
31	A"	3174	2957	39.53
32	A"	3160	2944	5.34
33	A"	3139	2924	1.95
34	A"	1552	1446	7.29
35	A"	1366	1273	1.40
36	A"	1363	1269	0.00
37	A"	1326	1236	0.17
38	A"	1267	1180	0.48
39	A"	1122	1045	2.37
40	A"	996	928	0.12
41	A"	873	813	0.94
42	A"	784	731	0.09
43	A"	750	699	1.92
44	A"	251	233	0.00
45	A"	147	137	1.65
46	A"	98	92	0.70
47	A"	76	71	2.85
48	A"	28	26	15.58

Unscaled Zero Point Vibrational Energy (zpe) 36295.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 33813.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31+G**

A	B	C
0.48128	0.02676	0.02595

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.414	1.657	0.000
H2	-3.629	1.112	0.000
C3	-1.496	0.076	0.000
H4	-1.761	-0.500	0.884
H5	-1.761	-0.500	-0.884
C6	0.000	0.361	0.000
H7	0.256	0.957	-0.878
H8	0.256	0.957	0.878
C9	0.826	-0.923	0.000
H10	0.565	-1.522	0.877
H11	0.565	-1.522	-0.877
C12	2.329	-0.660	0.000
H13	2.587	-0.061	0.875
H14	2.587	-0.061	-0.875
C15	3.153	-1.945	0.000
H16	2.931	-2.548	0.881
H17	2.931	-2.548	-0.881
H18	4.220	-1.730	0.000

Atom - Atom Distances (Å)

	S1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
S1		1.3320	1.8274	2.4202	2.4202	2.7394	2.8958	2.8958	4.1411	4.4438	4.4438	5.2787	5.3593	5.3593	6.6301	6.8574	6.8574	7.4481
H2	1.3320		2.3710	2.6208	2.6208	3.7060	3.9859	3.9859	4.8976	5.0299	5.0299	6.2164	6.3860	6.3860	7.4390	7.5637	7.5637	8.3477
C3	1.8274	2.3710		1.0878	1.0878	1.5230	2.1485	2.1485	2.5278	2.7520	2.7520	3.8958	4.1782	4.1782	5.0694	5.2216	5.2216	5.9947
H4	2.4202	2.6208	1.0878		1.7680	2.1502	3.0487	2.4881	2.7661	2.5411	3.0915	4.1879	4.3701	4.7110	5.1976	5.1199	5.4155	6.1698
H5	2.4202	2.6208	1.0878	1.7680		2.1502	2.4881	3.0487	2.7661	3.0915	2.5411	4.1879	4.7110	4.3701	5.1976	5.4155	5.1199	6.1698
C6	2.7394	3.7060	1.5230	2.1502	2.1502		1.0916	1.0916	1.5267	2.1526	2.1526	2.5434	2.7635	2.7635	3.9062	4.2225	4.2225	4.7096
H7	2.8958	3.9859	2.1485	3.0487	2.4881	1.0916		1.7556	2.1521	3.0530	2.4985	2.7724	3.0894	2.5437	4.1937	4.7473	4.4096	4.8689
H8	2.8958	3.9859	2.1485	2.4881	3.0487	1.0916	1.7556		2.1521	2.4985	3.0530	2.7724	2.5437	3.0894	4.1937	4.4096	4.7473	4.8689
C9	4.1411	4.8976	2.5278	2.7661	2.7661	1.5267	2.1521	2.1521		1.0931	1.0931	1.5265	2.1477	2.1477	2.5416	2.8016	2.8016	3.4888
H10	4.4438	5.0299	2.7520	2.5411	3.0915	2.1526	3.0530	2.4985	1.0931		1.7536	2.1500	2.4944	3.0483	2.7644	2.5788	3.1207	3.7639
H11	4.4438	5.0299	2.7520	3.0915	2.5411	2.1526	2.4985	3.0530	1.0931	1.7536		2.1500	3.0483	2.4944	2.7644	3.1207	2.5788	3.7639
C12	5.2787	6.2164	3.8958	4.1879	4.1879	2.5434	2.7724	2.7724	1.5265	2.1500	2.1500		1.0919	1.0919	1.5262	2.1682	2.1682	2.1723
H13	5.3593	6.3860	4.1782	4.3701	4.7110	2.7635	3.0894	2.5437	2.1477	2.4944	3.0483	1.0919		1.7510	2.1537	2.5109	3.0641	2.4940
H14	5.3593	6.3860	4.1782	4.7110	4.3701	2.7635	2.5437	3.0894	2.1477	3.0483	2.4944	1.0919	1.7510		2.1537	3.0641	2.5109	2.4940
C15	6.6301	7.4390	5.0694	5.1976	5.1976	3.9062	4.1937	4.1937	2.5416	2.7644	2.7644	1.5262	2.1537	2.1537		1.0897	1.0897	1.0887
H16	6.8574	7.5637	5.2216	5.1199	5.4155	4.2225	4.7473	4.4096	2.8016	2.5788	3.1207	2.1682	2.5109	3.0641	1.0897		1.7612	1.7619
H17	6.8574	7.5637	5.2216	5.4155	5.1199	4.2225	4.4096	4.7473	2.8016	3.1207	2.5788	2.1682	3.0641	2.5109	1.0897	1.7612		1.7619
H18	7.4481	8.3477	5.9947	6.1698	6.1698	4.7096	4.8689	4.8689	3.4888	3.7639	3.7639	2.1723	2.4940	2.4940	1.0887	1.7619	1.7619

picture of 1-Pentanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	H4	109.618	S1	C3	H5	109.618
S1	C3	C6	109.367	H2	S1	C3	95.992
C3	C6	H7	109.413	C3	C6	H8	109.413
C3	C6	C9	111.969	H4	C3	H5	108.700
H4	C3	C6	109.762	H5	C3	C6	109.762
C6	C9	H10	109.387	C6	C9	H11	109.387
C6	C9	C12	112.818	H7	C6	H8	107.049
H7	C6	C9	109.436	H8	C6	C9	109.436
C9	C12	H13	109.088	C9	C12	H14	109.088
C9	C12	C15	112.724	H10	C9	H11	106.666
H10	C9	C12	109.198	H11	C9	C12	109.198
C12	C15	H16	110.857	C12	C15	H17	110.857
C12	C15	H18	111.243	H13	C12	H14	106.599
H13	C12	C15	109.577	H14	C12	C15	109.577
H16	C15	H17	107.828	H16	C15	H18	107.958
H17	C15	H18	107.958

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)

using model chemistry: MP3=FULL/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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All results from a given calculation for C5H12S (1-Pentanethiol)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₂S (1-Pentanethiol)