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	-595.852254
Energy at 298.15K	-595.865098
Nuclear repulsion energy	286.831446

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'	3132	3002	34.98
2	A'	3072	2944	37.90
3	A'	3049	2922	50.89
4	A'	3048	2922	16.35
5	A'	3039	2913	20.09
6	A'	3027	2901	7.47
7	A'	2712	2600	17.97
8	A'	1519	1455	6.02
9	A'	1510	1447	0.29
10	A'	1498	1436	1.80
11	A'	1497	1434	1.21
12	A'	1492	1430	0.55
13	A'	1425	1366	3.30
14	A'	1415	1356	0.09
15	A'	1380	1323	11.25
16	A'	1312	1258	10.85
17	A'	1248	1196	17.80
18	A'	1146	1098	4.24
19	A'	1083	1038	0.17
20	A'	1073	1028	1.05
21	A'	1040	997	0.52
22	A'	917	879	0.86
23	A'	872	836	2.13
24	A'	751	719	3.97
25	A'	437	419	1.46
26	A'	347	333	0.36
27	A'	247	237	1.34
28	A'	116	112	1.17
29	A"	3133	3003	33.54
30	A"	3126	2996	46.01
31	A"	3097	2968	31.41
32	A"	3081	2953	8.81
33	A"	3060	2932	1.31
34	A"	1510	1447	7.06
35	A"	1336	1281	0.38
36	A"	1335	1279	0.52
37	A"	1289	1236	0.26
38	A"	1224	1173	0.10
39	A"	1088	1043	2.03
40	A"	968	928	0.03
41	A"	845	810	1.96
42	A"	762	730	0.14
43	A"	737	706	5.51
44	A"	252	242	0.02
45	A"	191	183	19.14
46	A"	149	143	1.70
47	A"	100	96	2.83
48	A"	67	64	1.90

Unscaled Zero Point Vibrational Energy (zpe) 35375.6 cm^-1
Scaled (by 0.9584) 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 B3PW91/6-31G**

A	B	C
0.47809	0.02659	0.02580

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	-2.420	1.669	0.000
H2	-3.659	1.143	0.000
C3	-1.500	0.081	0.000
H4	-1.780	-0.495	0.888
H5	-1.780	-0.495	-0.888
C6	0.000	0.357	0.000
H7	0.257	0.962	-0.879
H8	0.257	0.962	0.879
C9	0.829	-0.928	0.000
H10	0.564	-1.534	0.878
H11	0.564	-1.534	-0.878
C12	2.336	-0.672	0.000
H13	2.600	-0.066	0.877
H14	2.600	-0.066	-0.877
C15	3.162	-1.956	0.000
H16	2.946	-2.567	0.884
H17	2.946	-2.567	-0.884
H18	4.236	-1.741	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		1.3464	1.8361	2.4252	2.4252	2.7529	2.9055	2.9055	4.1597	4.4656	4.4656	5.3017	5.3831	5.3831	6.6562	6.8939	6.8939	7.4786
H2	1.3464		2.4064	2.6458	2.6458	3.7424	4.0180	4.0180	4.9428	5.0769	5.0769	6.2642	6.4345	6.4345	7.4922	7.6272	7.6272	8.4050
C3	1.8361	2.4064		1.0944	1.0944	1.5250	2.1534	2.1534	2.5379	2.7640	2.7640	3.9094	4.1948	4.1948	5.0875	5.2496	5.2496	6.0178
H4	2.4252	2.6458	1.0944		1.7754	2.1640	3.0652	2.5047	2.7899	2.5647	3.1137	4.2149	4.4009	4.7415	5.2297	5.1607	5.4562	6.2073
H5	2.4252	2.6458	1.0944	1.7754		2.1640	2.5047	3.0652	2.7899	3.1137	2.5647	4.2149	4.7415	4.4009	5.2297	5.4562	5.1607	6.2073
C6	2.7529	3.7424	1.5250	2.1640	2.1640		1.0977	1.0977	1.5295	2.1605	2.1605	2.5532	2.7761	2.7761	3.9180	4.2441	4.2441	4.7270
H7	2.9055	4.0180	2.1534	3.0652	2.5047	1.0977		1.7585	2.1614	3.0681	2.5150	2.7868	3.1027	2.5579	4.2101	4.7740	4.4366	4.8894
H8	2.9055	4.0180	2.1534	2.5047	3.0652	1.0977	1.7585		2.1614	2.5150	3.0681	2.7868	2.5579	3.1027	4.2101	4.4366	4.7740	4.8894
C9	4.1597	4.9428	2.5379	2.7899	2.7899	1.5295	2.1614	2.1614		1.0993	1.0993	1.5290	2.1560	2.1560	2.5496	2.8195	2.8195	3.5023
H10	4.4656	5.0769	2.7640	2.5647	3.1137	2.1605	3.0681	2.5150	1.0993		1.7562	2.1573	2.5099	3.0626	2.7745	2.5961	3.1374	3.7804
H11	4.4656	5.0769	2.7640	3.1137	2.5647	2.1605	2.5150	3.0681	1.0993	1.7562		2.1573	3.0626	2.5099	2.7745	3.1374	2.5961	3.7804
C12	5.3017	6.2642	3.9094	4.2149	4.2149	2.5532	2.7868	2.7868	1.5290	2.1573	2.1573		1.0983	1.0983	1.5263	2.1777	2.1777	2.1793
H13	5.3831	6.4345	4.1948	4.4009	4.7415	2.7761	3.1027	2.5579	2.1560	2.5099	3.0626	1.0983		1.7537	2.1583	2.5252	3.0782	2.5004
H14	5.3831	6.4345	4.1948	4.7415	4.4009	2.7761	2.5579	3.1027	2.1560	3.0626	2.5099	1.0983	1.7537		2.1583	3.0782	2.5252	2.5004
C15	6.6562	7.4922	5.0875	5.2297	5.2297	3.9180	4.2101	4.2101	2.5496	2.7745	2.7745	1.5263	2.1583	2.1583		1.0958	1.0958	1.0946
H16	6.8939	7.6272	5.2496	5.1607	5.4562	4.2441	4.7740	4.4366	2.8195	2.5961	3.1374	2.1777	2.5252	3.0782	1.0958		1.7671	1.7677
H17	6.8939	7.6272	5.2496	5.4562	5.1607	4.2441	4.4366	4.7740	2.8195	3.1374	2.5961	2.1777	3.0782	2.5252	1.0958	1.7671		1.7677
H18	7.4786	8.4050	6.0178	6.2073	6.2073	4.7270	4.8894	4.8894	3.5023	3.7804	3.7804	2.1793	2.5004	2.5004	1.0946	1.7677	1.7677

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	109.064	S1	C3	H5	109.064
S1	C3	C6	109.629	H2	S1	C3	97.049
C3	C6	H7	109.298	C3	C6	H8	109.298
C3	C6	C9	112.370	H4	C3	H5	108.406
H4	C3	C6	110.323	H5	C3	C6	110.323
C6	C9	H10	109.448	C6	C9	H11	109.448
C6	C9	C12	113.192	H7	C6	H8	106.457
H7	C6	C9	109.620	H8	C6	C9	109.620
C9	C12	H13	109.195	C9	C12	H14	109.195
C9	C12	C15	113.128	H10	C9	H11	106.022
H10	C9	C12	109.240	H11	C9	C12	109.240
C12	C15	H16	111.244	C12	C15	H17	111.244
C12	C15	H18	111.448	H13	C12	H14	105.953
H13	C12	C15	109.558	H14	C12	C15	109.558
H16	C15	H17	107.476	H16	C15	H18	107.616
H17	C15	H18	107.616

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	-0.054
2	H	0.068
3	C	-0.394
4	H	0.160
5	H	0.160
6	C	-0.244
7	H	0.141
8	H	0.141
9	C	-0.226
10	H	0.120
11	H	0.120
12	C	-0.236
13	H	0.124
14	H	0.124
15	C	-0.390
16	H	0.128
17	H	0.128
18	H	0.129

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

	x	y	z	Total
	0.333	-1.823	0.000	1.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.211	3.645	0.000
y	3.645	-51.302	0.000
z	0.000	0.000	-48.000

Traceless
	x	y	z
x	5.440	3.645	0.000
y	3.645	-5.196	0.000
z	0.000	0.000	-0.243

Polar
3z²-r²	-0.487
x²-y²	7.091
xy	3.645
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>	411.838
(<r²>)^1/2	20.294

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)