CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-595.955946
Energy at 298.15K	-595.968828
HF Energy	-595.955946
Nuclear repulsion energy	287.255988

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2987	39.67
2	A'	3069	2935	37.33
3	A'	3041	2909	63.27
4	A'	3041	2908	17.44
5	A'	3034	2902	15.51
6	A'	3021	2889	10.68
7	A'	2813	2691	8.47
8	A'	1509	1443	10.53
9	A'	1502	1436	0.54
10	A'	1491	1426	2.23
11	A'	1490	1425	0.82
12	A'	1486	1421	0.43
13	A'	1427	1365	1.08
14	A'	1424	1362	5.48
15	A'	1389	1329	9.73
16	A'	1326	1268	15.54
17	A'	1265	1210	13.83
18	A'	1152	1102	4.59
19	A'	1088	1040	0.19
20	A'	1080	1033	0.84
21	A'	1044	999	0.43
22	A'	924	884	0.55
23	A'	892	853	2.42
24	A'	756	723	3.99
25	A'	448	429	1.27
26	A'	356	341	0.35
27	A'	254	242	1.15
28	A'	121	116	1.12
29	A"	3127	2991	30.72
30	A"	3113	2978	60.86
31	A"	3087	2953	35.09
32	A"	3072	2939	5.25
33	A"	3051	2918	1.95
34	A"	1502	1437	8.99
35	A"	1345	1287	0.78
36	A"	1343	1285	0.36
37	A"	1297	1241	0.57
38	A"	1227	1173	0.33
39	A"	1100	1052	3.69
40	A"	976	934	0.30
41	A"	850	813	2.60
42	A"	764	731	0.49
43	A"	734	702	4.74
44	A"	230	220	0.11
45	A"	203	194	21.29
46	A"	146	140	1.71
47	A"	89	85	0.24
48	A"	56	54	2.75

Unscaled Zero Point Vibrational Energy (zpe) 35437.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33896.1 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 wB97X-D/6-311G**

A	B	C
0.48071	0.02667	0.02587

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.445	1.634	0.000
H2	-3.674	1.089	0.000
C3	-1.496	0.066	0.000
H4	-1.764	-0.512	0.887
H5	-1.764	-0.512	-0.887
C6	0.000	0.362	0.000
H7	0.252	0.965	-0.879
H8	0.252	0.965	0.879
C9	0.843	-0.914	0.000
H10	0.587	-1.520	0.878
H11	0.587	-1.520	-0.878
C12	2.347	-0.641	0.000
H13	2.602	-0.035	0.877
H14	2.602	-0.035	-0.877
C15	3.182	-1.919	0.000
H16	2.967	-2.527	0.883
H17	2.967	-2.527	-0.883
H18	4.253	-1.698	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		1.3442	1.8327	2.4198	2.4198	2.7562	2.9142	2.9142	4.1594	4.4616	4.4616	5.3042	5.3874	5.3874	6.6548	6.8832	6.8832	7.4806
H2	1.3442		2.4063	2.6459	2.6459	3.7454	4.0249	4.0249	4.9413	5.0726	5.0726	6.2644	6.4358	6.4358	7.4872	7.6129	7.6129	8.4025
C3	1.8327	2.4063		1.0919	1.0919	1.5252	2.1535	2.1535	2.5362	2.7610	2.7610	3.9074	4.1922	4.1922	5.0821	5.2364	5.2364	6.0134
H4	2.4198	2.6459	1.0919		1.7742	2.1589	3.0601	2.4988	2.7828	2.5572	3.1073	4.2070	4.3917	4.7327	5.2181	5.1416	5.4378	6.1960
H5	2.4198	2.6459	1.0919	1.7742		2.1589	2.4988	3.0601	2.7828	3.1073	2.5572	4.2070	4.7327	4.3917	5.2181	5.4378	5.1416	6.1960
C6	2.7562	3.7454	1.5252	2.1589	2.1589		1.0958	1.0958	1.5286	2.1573	2.1573	2.5518	2.7742	2.7742	3.9149	4.2338	4.2338	4.7251
H7	2.9142	4.0249	2.1535	3.0601	2.4988	1.0958		1.7586	2.1570	3.0618	2.5073	2.7823	3.0996	2.5541	4.2045	4.7617	4.4234	4.8861
H8	2.9142	4.0249	2.1535	2.4988	3.0601	1.0958	1.7586		2.1570	2.5073	3.0618	2.7823	2.5541	3.0996	4.2045	4.4234	4.7617	4.8861
C9	4.1594	4.9413	2.5362	2.7828	2.7828	1.5286	2.1570	2.1570		1.0974	1.0974	1.5280	2.1528	2.1528	2.5460	2.8094	2.8094	3.4986
H10	4.4616	5.0726	2.7610	2.5572	3.1073	2.1573	3.0618	2.5073	1.0974		1.7562	2.1544	2.5033	3.0572	2.7692	2.5844	3.1276	3.7740
H11	4.4616	5.0726	2.7610	3.1073	2.5572	2.1573	2.5073	3.0618	1.0974	1.7562		2.1544	3.0572	2.5033	2.7692	3.1276	2.5844	3.7740
C12	5.3042	6.2644	3.9074	4.2070	4.2070	2.5518	2.7823	2.7823	1.5280	2.1544	2.1544		1.0961	1.0961	1.5267	2.1732	2.1732	2.1796
H13	5.3874	6.4358	4.1922	4.3917	4.7327	2.7742	3.0996	2.5541	2.1528	2.5033	3.0572	1.0961		1.7537	2.1575	2.5190	3.0730	2.5021
H14	5.3874	6.4358	4.1922	4.7327	4.3917	2.7742	2.5541	3.0996	2.1528	3.0572	2.5033	1.0961	1.7537		2.1575	3.0730	2.5190	2.5021
C15	6.6548	7.4872	5.0821	5.2181	5.2181	3.9149	4.2045	4.2045	2.5460	2.7692	2.7692	1.5267	2.1575	2.1575		1.0942	1.0942	1.0928
H16	6.8832	7.6129	5.2364	5.1416	5.4378	4.2338	4.7617	4.4234	2.8094	2.5844	3.1276	2.1732	2.5190	3.0730	1.0942		1.7666	1.7668
H17	6.8832	7.6129	5.2364	5.4378	5.1416	4.2338	4.4234	4.7617	2.8094	3.1276	2.5844	2.1732	3.0730	2.5190	1.0942	1.7666		1.7668
H18	7.4806	8.4025	6.0134	6.1960	6.1960	4.7251	4.8861	4.8861	3.4986	3.7740	3.7740	2.1796	2.5021	2.5021	1.0928	1.7668	1.7668

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	109.024	S1	C3	H5	109.024
S1	C3	C6	109.995	H2	S1	C3	97.286
C3	C6	H7	109.399	C3	C6	H8	109.399
C3	C6	C9	112.295	H4	C3	H5	108.662
H4	C3	C6	110.052	H5	C3	C6	110.052
C6	C9	H10	109.374	C6	C9	H11	109.374
C6	C9	C12	113.196	H7	C6	H8	106.715
H7	C6	C9	109.438	H8	C6	C9	109.438
C9	C12	H13	109.137	C9	C12	H14	109.137
C9	C12	C15	112.907	H10	C9	H11	106.292
H10	C9	C12	109.185	H11	C9	C12	109.185
C12	C15	H16	110.948	C12	C15	H17	110.948
C12	C15	H18	111.548	H13	C12	H14	106.256
H13	C12	C15	109.592	H14	C12	C15	109.592
H16	C15	H17	107.663	H16	C15	H18	107.784
H17	C15	H18	107.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	S	-0.044
2	H	0.071
3	C	-0.390
4	H	0.160
5	H	0.160
6	C	-0.250
7	H	0.138
8	H	0.138
9	C	-0.232
10	H	0.116
11	H	0.116
12	C	-0.249
13	H	0.118
14	H	0.118
15	C	-0.317
16	H	0.113
17	H	0.113
18	H	0.120

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

	x	y	z	Total
	0.377	-1.793	0.000	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.206	3.808	0.000
y	3.808	-52.167	0.000
z	0.000	0.000	-48.853

Traceless
	x	y	z
x	5.304	3.808	0.000
y	3.808	-5.137	0.000
z	0.000	0.000	-0.167

Polar
3z²-r²	-0.334
x²-y²	6.961
xy	3.808
xz	0.000
yz	0.000

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

	x	y	z
x	13.429	-1.915	0.000
y	-1.915	11.382	0.000
z	0.000	0.000	8.928

<r²> (average value of r²) Å²

<r²>	411.178
(<r²>)^1/2	20.278

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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