CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-595.760756
Energy at 298.15K	-595.773551
Nuclear repulsion energy	284.315346

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3002	40.79
2	A'	3094	2963	29.68
3	A'	3055	2926	29.19
4	A'	3048	2919	36.88
5	A'	3038	2909	36.82
6	A'	3025	2897	7.69
7	A'	2524	2417	58.07
8	A'	1554	1489	11.78
9	A'	1545	1479	1.26
10	A'	1535	1470	1.60
11	A'	1532	1468	0.72
12	A'	1523	1458	2.67
13	A'	1460	1398	5.29
14	A'	1418	1358	0.16
15	A'	1404	1345	11.08
16	A'	1346	1289	15.95
17	A'	1286	1231	17.15
18	A'	1160	1111	7.82
19	A'	1098	1052	0.09
20	A'	1090	1044	3.27
21	A'	1044	1000	0.73
22	A'	930	890	1.17
23	A'	836	801	4.16
24	A'	711	681	7.17
25	A'	443	424	2.84
26	A'	349	335	0.45
27	A'	247	236	2.43
28	A'	117	112	1.68
29	A"	3164	3030	26.64
30	A"	3131	2999	63.58
31	A"	3106	2975	30.23
32	A"	3083	2952	14.22
33	A"	3059	2929	1.05
34	A"	1544	1479	9.73
35	A"	1356	1299	0.56
36	A"	1355	1298	0.35
37	A"	1315	1259	0.27
38	A"	1253	1200	0.02
39	A"	1108	1062	1.73
40	A"	993	951	0.01
41	A"	869	832	2.72
42	A"	786	753	0.22
43	A"	758	726	7.57
44	A"	245	234	0.00
45	A"	156	149	11.67
46	A"	141	135	12.24
47	A"	92	89	7.25
48	A"	65	62	3.11

Unscaled Zero Point Vibrational Energy (zpe) 35561.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34057.1 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 B3PW91/6-31G

A	B	C
0.46959	0.02613	0.02534

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.473	1.662	0.000
H2	-3.731	1.101	0.000
C3	-1.492	0.034	0.000
H4	-1.776	-0.531	0.892
H5	-1.776	-0.531	-0.892
C6	0.000	0.346	0.000
H7	0.247	0.953	-0.881
H8	0.247	0.953	0.881
C9	0.854	-0.931	0.000
H10	0.602	-1.541	0.881
H11	0.602	-1.541	-0.881
C12	2.362	-0.643	0.000
H13	2.613	-0.031	0.879
H14	2.613	-0.031	-0.879
C15	3.213	-1.916	0.000
H16	3.006	-2.529	0.885
H17	3.006	-2.529	-0.885
H18	4.284	-1.680	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		1.3779	1.9002	2.4682	2.4682	2.8011	2.9454	2.9454	4.2182	4.5269	4.5269	5.3560	5.4314	5.4314	6.7182	6.9549	6.9549	7.5378
H2	1.3779		2.4798	2.6984	2.6984	3.8067	4.0772	4.0772	5.0155	5.1512	5.1512	6.3378	6.5036	6.5036	7.5715	7.7043	7.7043	8.4836
C3	1.9002	2.4798		1.0937	1.0937	1.5246	2.1555	2.1555	2.5376	2.7652	2.7652	3.9136	4.1986	4.1986	5.0940	5.2531	5.2531	6.0252
H4	2.4682	2.6984	1.0937		1.7840	2.1725	3.0726	2.5093	2.8062	2.5841	3.1337	4.2348	4.4171	4.7590	5.2545	5.1831	5.4794	6.2320
H5	2.4682	2.6984	1.0937	1.7840		2.1725	2.5093	3.0726	2.8062	3.1337	2.5841	4.2348	4.7590	4.4171	5.2545	5.4794	5.1831	6.2320
C6	2.8011	3.8067	1.5246	2.1725	2.1725		1.0983	1.0983	1.5364	2.1679	2.1679	2.5607	2.7822	2.7822	3.9296	4.2531	4.2531	4.7387
H7	2.9454	4.0772	2.1555	3.0726	2.5093	1.0983		1.7625	2.1670	3.0745	2.5195	2.7923	3.1088	2.5623	4.2199	4.7814	4.4431	4.8996
H8	2.9454	4.0772	2.1555	2.5093	3.0726	1.0983	1.7625		2.1670	2.5195	3.0745	2.7923	2.5623	3.1088	4.2199	4.4431	4.7814	4.8996
C9	4.2182	5.0155	2.5376	2.8062	2.8062	1.5364	2.1670	2.1670		1.1007	1.1007	1.5352	2.1619	2.1619	2.5564	2.8230	2.8230	3.5102
H10	4.5269	5.1512	2.7652	2.5841	3.1337	2.1679	3.0745	2.5195	1.1007		1.7615	2.1633	2.5140	3.0689	2.7811	2.5992	3.1425	3.7878
H11	4.5269	5.1512	2.7652	3.1337	2.5841	2.1679	2.5195	3.0745	1.1007	1.7615		2.1633	3.0689	2.5140	2.7811	3.1425	2.5992	3.7878
C12	5.3560	6.3378	3.9136	4.2348	4.2348	2.5607	2.7923	2.7923	1.5352	2.1633	2.1633		1.0997	1.0997	1.5315	2.1813	2.1813	2.1838
H13	5.4314	6.5036	4.1986	4.4171	4.7590	2.7822	3.1088	2.5623	2.1619	2.5140	3.0689	1.0997		1.7585	2.1645	2.5286	3.0835	2.5068
H14	5.4314	6.5036	4.1986	4.7590	4.4171	2.7822	2.5623	3.1088	2.1619	3.0689	2.5140	1.0997	1.7585		2.1645	3.0835	2.5286	2.5068
C15	6.7182	7.5715	5.0940	5.2545	5.2545	3.9296	4.2199	4.2199	2.5564	2.7811	2.7811	1.5315	2.1645	2.1645		1.0969	1.0969	1.0958
H16	6.9549	7.7043	5.2531	5.1831	5.4794	4.2531	4.7814	4.4431	2.8230	2.5992	3.1425	2.1813	2.5286	3.0835	1.0969		1.7708	1.7709
H17	6.9549	7.7043	5.2531	5.4794	5.1831	4.2531	4.4431	4.7814	2.8230	3.1425	2.5992	2.1813	3.0835	2.5286	1.0969	1.7708		1.7709
H18	7.5378	8.4836	6.0252	6.2320	6.2320	4.7387	4.8996	4.8996	3.5102	3.7878	3.7878	2.1838	2.5068	2.5068	1.0958	1.7709	1.7709

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	108.011	S1	C3	H5	108.011
S1	C3	C6	109.261	H2	S1	C3	97.018
C3	C6	H7	109.458	C3	C6	H8	109.458
C3	C6	C9	111.989	H4	C3	H5	109.300
H4	C3	C6	111.079	H5	C3	C6	111.079
C6	C9	H10	109.477	C6	C9	H11	109.477
C6	C9	C12	112.953	H7	C6	H8	106.713
H7	C6	C9	109.540	H8	C6	C9	109.540
C9	C12	H13	109.151	C9	C12	H14	109.151
C9	C12	C15	112.944	H10	C9	H11	106.301
H10	C9	C12	109.207	H11	C9	C12	109.207
C12	C15	H16	111.094	C12	C15	H17	111.094
C12	C15	H18	111.357	H13	C12	H14	106.169
H13	C12	C15	109.600	H14	C12	C15	109.600
H16	C15	H17	107.654	H16	C15	H18	107.735
H17	C15	H18	107.735

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	S	0.006
2	H	0.055
3	C	-0.540
4	H	0.198
5	H	0.198
6	C	-0.294
7	H	0.176
8	H	0.176
9	C	-0.290
10	H	0.152
11	H	0.152
12	C	-0.299
13	H	0.156
14	H	0.156
15	C	-0.478
16	H	0.157
17	H	0.157
18	H	0.160

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

	x	y	z	Total
	0.366	-2.156	0.000	2.187
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.247	4.319	0.000
y	4.319	-52.517	0.000
z	0.000	0.000	-48.354

Traceless
	x	y	z
x	6.189	4.319	0.000
y	4.319	-6.216	0.000
z	0.000	0.000	0.028

Polar
3z²-r²	0.056
x²-y²	8.270
xy	4.319
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	418.775
(<r²>)^1/2	20.464

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

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

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