CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.495159
Energy at 298.15K	-595.507846
Nuclear repulsion energy	284.996913

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3034	30.55
2	A'	2979	2962	39.21
3	A'	2966	2948	34.42
4	A'	2959	2942	41.68
5	A'	2954	2936	12.06
6	A'	2941	2924	9.19
7	A'	2611	2596	10.04
8	A'	1436	1427	4.90
9	A'	1427	1418	0.18
10	A'	1414	1406	1.19
11	A'	1413	1405	0.66
12	A'	1409	1401	0.05
13	A'	1352	1344	1.81
14	A'	1349	1342	0.00
15	A'	1313	1306	9.49
16	A'	1246	1239	4.56
17	A'	1181	1174	22.06
18	A'	1106	1100	2.36
19	A'	1063	1056	0.22
20	A'	1048	1042	0.86
21	A'	1014	1008	0.14
22	A'	890	884	0.88
23	A'	834	829	0.86
24	A'	723	719	4.20
25	A'	426	424	1.23
26	A'	339	337	0.23
27	A'	240	239	1.05
28	A'	113	112	0.88
29	A"	3043	3025	53.57
30	A"	3039	3021	20.54
31	A"	3006	2989	36.23
32	A"	2992	2975	4.18
33	A"	2971	2954	1.25
34	A"	1423	1415	6.60
35	A"	1279	1271	0.60
36	A"	1274	1267	0.14
37	A"	1231	1224	0.36
38	A"	1168	1162	0.08
39	A"	1030	1024	1.95
40	A"	926	920	0.02
41	A"	813	808	1.79
42	A"	742	738	0.22
43	A"	725	720	5.02
44	A"	253	252	0.02
45	A"	177	176	13.38
46	A"	150	149	1.64
47	A"	100	100	3.15
48	A"	67	67	1.35

Unscaled Zero Point Vibrational Energy (zpe) 34101.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33904.0 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 PBEPBE/cc-pVDZ

A	B	C
0.46924	0.02635	0.02555

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.417	1.699	0.000
H2	-3.675	1.165	0.000
C3	-1.506	0.088	0.000
H4	-1.799	-0.492	0.899
H5	-1.799	-0.492	-0.899
C6	0.000	0.353	0.000
H7	0.265	0.967	-0.890
H8	0.265	0.967	0.890
C9	0.827	-0.939	0.000
H10	0.555	-1.553	0.888
H11	0.555	-1.553	-0.888
C12	2.341	-0.693	0.000
H13	2.611	-0.078	0.887
H14	2.611	-0.078	-0.887
C15	3.163	-1.985	0.000
H16	2.940	-2.605	0.894
H17	2.940	-2.605	-0.894
H18	4.252	-1.777	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		1.3669	1.8507	2.4480	2.4480	2.7664	2.9186	2.9186	4.1813	4.4941	4.4941	5.3257	5.4057	5.4057	6.6861	6.9298	6.9298	7.5201
H2	1.3669		2.4212	2.6596	2.6596	3.7634	4.0436	4.0436	4.9693	5.1054	5.1054	6.2965	6.4684	6.4684	7.5281	7.6660	7.6660	8.4547
C3	1.8507	2.4212		1.1095	1.1095	1.5294	2.1678	2.1678	2.5494	2.7803	2.7803	3.9260	4.2147	4.2147	5.1084	5.2746	5.2746	6.0523
H4	2.4480	2.6596	1.1095		1.7987	2.1815	3.0962	2.5270	2.8115	2.5816	3.1402	4.2413	4.4289	4.7757	5.2586	5.1886	5.4898	6.2503
H5	2.4480	2.6596	1.1095	1.7987		2.1815	2.5270	3.0962	2.8115	3.1402	2.5816	4.2413	4.7757	4.4289	5.2586	5.4898	5.1886	6.2503
C6	2.7664	3.7634	1.5294	2.1815	2.1815		1.1126	1.1126	1.5341	2.1751	2.1751	2.5645	2.7909	2.7909	3.9331	4.2654	4.2654	4.7554
H7	2.9186	4.0436	2.1678	3.0962	2.5270	1.1126		1.7794	2.1768	3.0976	2.5363	2.8035	3.1230	2.5682	4.2311	4.8058	4.4625	4.9209
H8	2.9186	4.0436	2.1678	2.5270	3.0962	1.1126	1.7794		2.1768	2.5363	3.0976	2.8035	2.5682	3.1230	4.2311	4.4625	4.8058	4.9209
C9	4.1813	4.9693	2.5494	2.8115	2.8115	1.5341	2.1768	2.1768		1.1140	1.1140	1.5337	2.1700	2.1700	2.5590	2.8354	2.8354	3.5254
H10	4.4941	5.1054	2.7803	2.5816	3.1402	2.1751	3.0976	2.5363	1.1140		1.7770	2.1725	2.5304	3.0913	2.7887	2.6071	3.1582	3.8087
H11	4.4941	5.1054	2.7803	3.1402	2.5816	2.1751	2.5363	3.0976	1.1140	1.7770		2.1725	3.0913	2.5304	2.7887	3.1582	2.6071	3.8087
C12	5.3257	6.2965	3.9260	4.2413	4.2413	2.5645	2.8035	2.8035	1.5337	2.1725	2.1725		1.1129	1.1129	1.5307	2.1935	2.1935	2.1964
H13	5.4057	6.4684	4.2147	4.4289	4.7757	2.7909	3.1230	2.5682	2.1700	2.5304	3.0913	1.1129		1.7745	2.1745	2.5482	3.1091	2.5233
H14	5.4057	6.4684	4.2147	4.7757	4.4289	2.7909	2.5682	3.1230	2.1700	3.0913	2.5304	1.1129	1.7745		2.1745	3.1091	2.5482	2.5233
C15	6.6861	7.5281	5.1084	5.2586	5.2586	3.9331	4.2311	4.2311	2.5590	2.7887	2.7887	1.5307	2.1745	2.1745		1.1104	1.1104	1.1085
H16	6.9298	7.6660	5.2746	5.1886	5.4898	4.2654	4.8058	4.4625	2.8354	2.6071	3.1582	2.1935	2.5482	3.1091	1.1104		1.7882	1.7899
H17	6.9298	7.6660	5.2746	5.4898	5.1886	4.2654	4.4625	4.8058	2.8354	3.1582	2.6071	2.1935	3.1091	2.5482	1.1104	1.7882		1.7899
H18	7.5201	8.4547	6.0523	6.2503	6.2503	4.7554	4.9209	4.9209	3.5254	3.8087	3.8087	2.1964	2.5233	2.5233	1.1085	1.7899	1.7899

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	108.993	S1	C3	H5	108.993
S1	C3	C6	109.489	H2	S1	C3	96.455
C3	C6	H7	109.258	C3	C6	H8	109.258
C3	C6	C9	112.648	H4	C3	H5	108.310
H4	C3	C6	110.509	H5	C3	C6	110.509
C6	C9	H10	109.419	C6	C9	H11	109.419
C6	C9	C12	113.427	H7	C6	H8	106.193
H7	C6	C9	109.638	H8	C6	C9	109.638
C9	C12	H13	109.120	C9	C12	H14	109.120
C9	C12	C15	113.252	H10	C9	H11	105.793
H10	C9	C12	109.250	H11	C9	C12	109.250
C12	C15	H16	111.315	C12	C15	H17	111.315
C12	C15	H18	111.654	H13	C12	H14	105.726
H13	C12	C15	109.673	H14	C12	C15	109.673
H16	C15	H17	107.262	H16	C15	H18	107.536
H17	C15	H18	107.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.114
2	H	0.083
3	C	-0.140
4	H	0.061
5	H	0.061
6	C	-0.033
7	H	0.035
8	H	0.035
9	C	-0.045
10	H	0.020
11	H	0.020
12	C	-0.071
13	H	0.023
14	H	0.023
15	C	-0.047
16	H	0.031
17	H	0.031
18	H	0.028

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.293	-1.575	0.000	1.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.813	3.129	0.000
y	3.129	-51.313	0.000
z	0.000	0.000	-48.421

Traceless
	x	y	z
x	5.055	3.129	0.000
y	3.129	-4.697	0.000
z	0.000	0.000	-0.358

Polar
3z²-r²	-0.716
x²-y²	6.501
xy	3.129
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.882	-2.095	0.000
y	-2.095	11.434	0.000
z	0.000	0.000	8.816

<r²> (average value of r²) Å²

<r²>	415.931
(<r²>)^1/2	20.394

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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