CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-45.103728
Energy at 298.15K	-45.116574
HF Energy	-44.360915
Nuclear repulsion energy	134.779903

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3017	42.66
2	A'	3107	2950	52.24
3	A'	3093	2936	32.80
4	A'	3088	2931	18.14
5	A'	3080	2924	44.44
6	A'	3074	2919	13.77
7	A'	2750	2611	17.64
8	A'	1535	1457	8.86
9	A'	1527	1450	0.08
10	A'	1518	1442	1.94
11	A'	1518	1441	0.76
12	A'	1514	1437	1.04
13	A'	1448	1375	1.56
14	A'	1442	1369	4.26
15	A'	1404	1333	12.23
16	A'	1339	1271	17.08
17	A'	1262	1198	10.00
18	A'	1162	1103	4.78
19	A'	1106	1050	0.10
20	A'	1095	1040	0.85
21	A'	1059	1005	0.47
22	A'	927	880	0.90
23	A'	888	843	2.96
24	A'	775	736	2.85
25	A'	440	418	1.44
26	A'	349	332	0.35
27	A'	249	236	1.36
28	A'	113	108	1.09
29	A"	3187	3026	70.71
30	A"	3180	3019	60.38
31	A"	3161	3001	23.60
32	A"	3150	2990	8.18
33	A"	3129	2971	2.75
34	A"	1529	1452	8.63
35	A"	1362	1293	0.79
36	A"	1360	1291	0.49
37	A"	1315	1249	0.43
38	A"	1243	1180	0.10
39	A"	1105	1049	2.98
40	A"	988	938	0.21
41	A"	860	816	2.29
42	A"	773	734	0.51
43	A"	739	701	6.37
44	A"	244	231	0.06
45	A"	188	178	22.60
46	A"	143	136	3.27
47	A"	102	97	4.08
48	A"	64	61	2.74

Unscaled Zero Point Vibrational Energy (zpe) 35928.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 34110.4 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 MP2/CEP-31G*

A	B	C
0.46623	0.02636	0.02555

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-1.426	3.114	0.000
H2	-2.768	3.290	0.000
C3	-1.451	1.270	0.000
H4	-1.980	0.908	0.899
H5	-1.980	0.908	-0.899
C6	0.000	0.750	0.000
H7	0.530	1.135	-0.892
H8	0.530	1.135	0.892
C9	0.050	-0.793	0.000
H10	-0.485	-1.179	0.891
H11	-0.485	-1.179	-0.891
C12	1.495	-1.338	0.000
H13	2.028	-0.950	0.889
H14	2.028	-0.950	-0.889
C15	1.535	-2.883	0.000
H16	1.025	-3.287	0.893
H17	1.025	-3.287	-0.893
H18	2.575	-3.257	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		1.3539	1.8436	2.4452	2.4452	2.7604	2.9215	2.9215	4.1764	4.4840	4.4840	5.3245	5.4070	5.4070	6.6878	6.9115	6.9115	7.5224
H2	1.3539		2.4115	2.6654	2.6654	3.7572	4.0395	4.0395	4.9618	5.0973	5.0973	6.2927	6.4635	6.4635	7.5251	7.6448	7.6448	8.4505
C3	1.8436	2.4115		1.1039	1.1039	1.5417	2.1767	2.1767	2.5519	2.7796	2.7796	3.9349	4.2220	4.2220	5.1153	5.2625	5.2625	6.0581
H4	2.4452	2.6654	1.1039		1.7982	2.1801	3.0913	2.5197	2.7972	2.5673	3.1295	4.2340	4.4176	4.7657	5.2473	5.1598	5.4623	6.2368
H5	2.4452	2.6654	1.1039	1.7982		2.1801	2.5197	3.0913	2.7972	3.1295	2.5673	4.2340	4.7657	4.4176	5.2473	5.4623	5.1598	6.2368
C6	2.7604	3.7572	1.5417	2.1801	2.1801		1.1065	1.1065	1.5440	2.1796	2.1796	2.5682	2.7918	2.7918	3.9440	4.2596	4.2596	4.7627
H7	2.9215	4.0395	2.1767	3.0913	2.5197	1.1065		1.7837	2.1779	3.0924	2.5270	2.8008	3.1249	2.5678	4.2368	4.7943	4.4495	4.9260
H8	2.9215	4.0395	2.1767	2.5197	3.0913	1.1065	1.7837		2.1779	2.5270	3.0924	2.8008	2.5678	3.1249	4.2368	4.4495	4.7943	4.9260
C9	4.1764	4.9618	2.5519	2.7972	2.7972	1.5440	2.1779	2.1779		1.1085	1.1085	1.5438	2.1738	2.1738	2.5635	2.8224	2.8224	3.5272
H10	4.4840	5.0973	2.7796	2.5673	3.1295	2.1796	3.0924	2.5270	1.1085		1.7811	2.1767	2.5233	3.0877	2.7886	2.5925	3.1470	3.8041
H11	4.4840	5.0973	2.7796	3.1295	2.5673	2.1796	2.5270	3.0924	1.1085	1.7811		2.1767	3.0877	2.5233	2.7886	3.1470	2.5925	3.8041
C12	5.3245	6.2927	3.9349	4.2340	4.2340	2.5682	2.8008	2.8008	1.5438	2.1767	2.1767		1.1069	1.1069	1.5452	2.1945	2.1945	2.2015
H13	5.4070	6.4635	4.2220	4.4176	4.7657	2.7918	3.1249	2.5678	2.1738	2.5233	3.0877	1.1069		1.7782	2.1837	2.5426	3.1053	2.5316
H14	5.4070	6.4635	4.2220	4.7657	4.4176	2.7918	2.5678	3.1249	2.1738	3.0877	2.5233	1.1069	1.7782		2.1837	3.1053	2.5426	2.5316
C15	6.6878	7.5251	5.1153	5.2473	5.2473	3.9440	4.2368	4.2368	2.5635	2.7886	2.7886	1.5452	2.1837	2.1837		1.1053	1.1053	1.1048
H16	6.9115	7.6448	5.2625	5.1598	5.4623	4.2596	4.7943	4.4495	2.8224	2.5925	3.1470	2.1945	2.5426	3.1053	1.1053		1.7870	1.7893
H17	6.9115	7.6448	5.2625	5.4623	5.1598	4.2596	4.4495	4.7943	2.8224	3.1470	2.5925	2.1945	3.1053	2.5426	1.1053	1.7870		1.7893
H18	7.5224	8.4505	6.0581	6.2368	6.2368	4.7627	4.9260	4.9260	3.5272	3.8041	3.8041	2.2015	2.5316	2.5316	1.1048	1.7893	1.7893

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	109.539	S1	C3	H5	109.539
S1	C3	C6	108.932	H2	S1	C3	96.712
C3	C6	H7	109.470	C3	C6	H8	109.470
C3	C6	C9	111.586	H4	C3	H5	109.063
H4	C3	C6	109.878	H5	C3	C6	109.878
C6	C9	H10	109.410	C6	C9	H11	109.410
C6	C9	C12	112.551	H7	C6	H8	107.422
H7	C6	C9	109.399	H8	C6	C9	109.399
C9	C12	H13	109.075	C9	C12	H14	109.075
C9	C12	C15	112.170	H10	C9	H11	106.903
H10	C9	C12	109.203	H11	C9	C12	109.203
C12	C15	H16	110.682	C12	C15	H17	110.682
C12	C15	H18	111.266	H13	C12	H14	106.883
H13	C12	C15	109.746	H14	C12	C15	109.746
H16	C15	H17	107.872	H16	C15	H18	108.108
H17	C15	H18	108.108

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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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All results from a given calculation for C5H12S (1-Pentanethiol)

using model chemistry: MP2/CEP-31G*

States and conformations

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