CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-594.717901
Energy at 298.15K	-594.730880
HF Energy	-593.860422
Nuclear repulsion energy	288.082808

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3017	30.39
2	A'	3146	2947	32.14
3	A'	3124	2926	35.10
4	A'	3123	2924	30.22
5	A'	3117	2919	6.97
6	A'	3102	2905	8.28
7	A'	2825	2645	14.58
8	A'	1569	1469	3.83
9	A'	1560	1461	0.07
10	A'	1549	1451	2.83
11	A'	1545	1447	1.51
12	A'	1542	1444	0.04
13	A'	1466	1373	2.13
14	A'	1454	1361	0.28
15	A'	1420	1330	14.00
16	A'	1355	1269	11.69
17	A'	1284	1203	14.60
18	A'	1177	1102	3.20
19	A'	1116	1045	0.08
20	A'	1105	1035	0.50
21	A'	1070	1002	0.65
22	A'	941	881	0.34
23	A'	905	848	2.90
24	A'	788	738	1.91
25	A'	449	421	1.17
26	A'	356	333	0.35
27	A'	254	238	1.11
28	A'	117	109	1.04
29	A"	3218	3014	48.62
30	A"	3214	3010	18.55
31	A"	3182	2980	34.00
32	A"	3170	2969	4.38
33	A"	3150	2950	1.93
34	A"	1560	1461	5.69
35	A"	1373	1285	1.12
36	A"	1369	1282	0.01
37	A"	1331	1246	0.20
38	A"	1269	1188	0.22
39	A"	1128	1056	2.02
40	A"	998	934	0.05
41	A"	871	816	1.14
42	A"	783	733	0.07
43	A"	752	704	3.12
44	A"	261	244	0.02
45	A"	183	171	15.17
46	A"	146	137	3.65
47	A"	102	96	3.66
48	A"	66	62	2.08

Unscaled Zero Point Vibrational Energy (zpe) 36402.9 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 34091.4 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 MP2/6-31G**

A	B	C
0.48102	0.02683	0.02603

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.414	1.654	0.000
H2	-3.635	1.120	0.000
C3	-1.496	0.078	0.000
H4	-1.762	-0.501	0.884
H5	-1.762	-0.501	-0.884
C6	0.000	0.361	0.000
H7	0.255	0.960	-0.877
H8	0.255	0.960	0.877
C9	0.828	-0.921	0.000
H10	0.567	-1.522	0.876
H11	0.567	-1.522	-0.876
C12	2.331	-0.659	0.000
H13	2.589	-0.058	0.875
H14	2.589	-0.058	-0.875
C15	3.152	-1.943	0.000
H16	2.929	-2.546	0.881
H17	2.929	-2.546	-0.881
H18	4.221	-1.732	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	1.8239	2.4183	2.4183	2.7389	2.8947	2.8947	4.1402	4.4431	4.4431	5.2789	5.3598	5.3598	6.6276	6.8535	6.8535	7.4491
H2	1.3320		2.3789	2.6292	2.6292	3.7131	3.9910	3.9910	4.9069	5.0397	5.0397	6.2250	6.3940	6.3940	7.4460	7.5697	7.5697	8.3570
C3	1.8239	2.3789		1.0897	1.0897	1.5224	2.1483	2.1483	2.5294	2.7538	2.7538	3.8971	4.1797	4.1797	5.0686	5.2197	5.2197	5.9964
H4	2.4183	2.6292	1.0897		1.7680	2.1516	3.0508	2.4910	2.7689	2.5432	3.0931	4.1905	4.3738	4.7143	5.1976	5.1182	5.4139	6.1721
H5	2.4183	2.6292	1.0897	1.7680		2.1516	2.4910	3.0508	2.7689	3.0931	2.5432	4.1905	4.7143	4.3738	5.1976	5.4139	5.1182	6.1721
C6	2.7389	3.7131	1.5224	2.1516	2.1516		1.0928	1.0928	1.5256	2.1526	2.1526	2.5441	2.7646	2.7646	3.9044	4.2197	4.2197	4.7110
H7	2.8947	3.9910	2.1483	3.0508	2.4910	1.0928		1.7548	2.1529	3.0550	2.5014	2.7746	3.0905	2.5456	4.1940	4.7469	4.4093	4.8724
H8	2.8947	3.9910	2.1483	2.4910	3.0508	1.0928	1.7548		2.1529	2.5014	3.0550	2.7746	2.5456	3.0905	4.1940	4.4093	4.7469	4.8724
C9	4.1402	4.9069	2.5294	2.7689	2.7689	1.5256	2.1529	2.1529		1.0943	1.0943	1.5256	2.1478	2.1478	2.5393	2.7988	2.7988	3.4886
H10	4.4431	5.0397	2.7538	2.5432	3.0931	2.1526	3.0550	2.5014	1.0943		1.7529	2.1503	2.4967	3.0499	2.7622	2.5750	3.1174	3.7634
H11	4.4431	5.0397	2.7538	3.0931	2.5432	2.1526	2.5014	3.0550	1.0943	1.7529		2.1503	3.0499	2.4967	2.7622	3.1174	2.5750	3.7634
C12	5.2789	6.2250	3.8971	4.1905	4.1905	2.5441	2.7746	2.7746	1.5256	2.1503	2.1503		1.0930	1.0930	1.5243	2.1665	2.1665	2.1732
H13	5.3598	6.3940	4.1797	4.3738	4.7143	2.7646	3.0905	2.5456	2.1478	2.4967	3.0499	1.0930		1.7502	2.1540	2.5117	3.0646	2.4966
H14	5.3598	6.3940	4.1797	4.7143	4.3738	2.7646	2.5456	3.0905	2.1478	3.0499	2.4967	1.0930	1.7502		2.1540	3.0646	2.5117	2.4966
C15	6.6276	7.4460	5.0686	5.1976	5.1976	3.9044	4.1940	4.1940	2.5393	2.7622	2.7622	1.5243	2.1540	2.1540		1.0901	1.0901	1.0893
H16	6.8535	7.5697	5.2197	5.1182	5.4139	4.2197	4.7469	4.4093	2.7988	2.5750	3.1174	2.1665	2.5117	3.0646	1.0901		1.7615	1.7622
H17	6.8535	7.5697	5.2197	5.4139	5.1182	4.2197	4.4093	4.7469	2.7988	3.1174	2.5750	2.1665	3.0646	2.5117	1.0901	1.7615		1.7622
H18	7.4491	8.3570	5.9964	6.1721	6.1721	4.7110	4.8724	4.8724	3.4886	3.7634	3.7634	2.1732	2.4966	2.4966	1.0893	1.7622	1.7622

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	109.619	S1	C3	H5	109.619
S1	C3	C6	109.540	H2	S1	C3	96.599
C3	C6	H7	109.358	C3	C6	H8	109.358
C3	C6	C9	112.163	H4	C3	H5	108.438
H4	C3	C6	109.804	H5	C3	C6	109.804
C6	C9	H10	109.389	C6	C9	H11	109.389
C6	C9	C12	112.985	H7	C6	H8	106.812
H7	C6	C9	109.502	H8	C6	C9	109.502
C9	C12	H13	109.092	C9	C12	H14	109.092
C9	C12	C15	112.729	H10	C9	H11	106.433
H10	C9	C12	109.216	H11	C9	C12	109.216
C12	C15	H16	110.830	C12	C15	H17	110.830
C12	C15	H18	111.417	H13	C12	H14	106.383
H13	C12	C15	109.671	H14	C12	C15	109.671
H16	C15	H17	107.789	H16	C15	H18	107.914
H17	C15	H18	107.914

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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

using model chemistry: MP2/6-31G**

States and conformations

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