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	-595.835022
Energy at 298.15K	-595.847868
Nuclear repulsion energy	286.780735

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'	3131	2995	37.14
2	A'	3074	2941	39.62
3	A'	3052	2919	43.78
4	A'	3050	2918	24.67
5	A'	3040	2909	20.82
6	A'	3028	2897	7.71
7	A'	2708	2591	27.42
8	A'	1536	1469	6.40
9	A'	1527	1461	0.26
10	A'	1515	1450	1.87
11	A'	1513	1448	1.52
12	A'	1509	1443	0.64
13	A'	1440	1377	3.35
14	A'	1425	1363	0.07
15	A'	1392	1332	11.97
16	A'	1324	1267	11.81
17	A'	1260	1205	18.45
18	A'	1151	1101	4.41
19	A'	1087	1040	0.18
20	A'	1077	1030	1.06
21	A'	1044	999	0.54
22	A'	920	881	0.87
23	A'	876	838	2.12
24	A'	753	720	3.92
25	A'	438	419	1.47
26	A'	348	333	0.37
27	A'	247	236	1.33
28	A'	116	111	1.19
29	A"	3132	2996	38.48
30	A"	3125	2990	47.42
31	A"	3096	2962	31.98
32	A"	3079	2946	8.50
33	A"	3058	2926	1.33
34	A"	1527	1461	7.54
35	A"	1347	1288	0.22
36	A"	1345	1287	0.73
37	A"	1299	1243	0.28
38	A"	1234	1180	0.13
39	A"	1097	1050	2.24
40	A"	975	933	0.05
41	A"	851	814	2.06
42	A"	767	734	0.14
43	A"	741	708	5.44
44	A"	253	242	0.03
45	A"	193	184	19.58
46	A"	150	143	1.62
47	A"	100	96	3.01
48	A"	67	64	1.96

Unscaled Zero Point Vibrational Energy (zpe) 35505.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33968.2 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
0.47737	0.02660	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	-3.660	1.140	0.000
C3	-1.500	0.080	0.000
H4	-1.779	-0.497	0.888
H5	-1.779	-0.497	-0.888
C6	0.000	0.358	0.000
H7	0.257	0.963	-0.880
H8	0.257	0.963	0.880
C9	0.829	-0.927	0.000
H10	0.564	-1.534	0.879
H11	0.564	-1.534	-0.879
C12	2.337	-0.671	0.000
H13	2.601	-0.065	0.878
H14	2.601	-0.065	-0.878
C15	3.162	-1.956	0.000
H16	2.945	-2.567	0.885
H17	2.945	-2.567	-0.885
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		1.3478	1.8354	2.4270	2.4270	2.7519	2.9053	2.9053	4.1588	4.4647	4.4647	5.3012	5.3836	5.3836	6.6556	6.8926	6.8926	7.4790
H2	1.3478		2.4053	2.6469	2.6469	3.7422	4.0186	4.0186	4.9418	5.0757	5.0757	6.2641	6.4354	6.4354	7.4913	7.6253	7.6253	8.4053
C3	1.8354	2.4053		1.0952	1.0952	1.5258	2.1548	2.1548	2.5379	2.7641	2.7641	3.9100	4.1963	4.1963	5.0875	5.2490	5.2490	6.0189
H4	2.4270	2.6469	1.0952		1.7759	2.1643	3.0666	2.5056	2.7881	2.5621	3.1124	4.2138	4.4006	4.7417	5.2275	5.1573	5.4535	6.2063
H5	2.4270	2.6469	1.0952	1.7759		2.1643	2.5056	3.0666	2.7881	3.1124	2.5621	4.2138	4.7417	4.4006	5.2275	5.4535	5.1573	6.2063
C6	2.7519	3.7422	1.5258	2.1643	2.1643		1.0984	1.0984	1.5300	2.1614	2.1614	2.5537	2.7773	2.7773	3.9186	4.2444	4.2444	4.7283
H7	2.9053	4.0186	2.1548	3.0666	2.5056	1.0984		1.7605	2.1624	3.0697	2.5155	2.7875	3.1047	2.5589	4.2111	4.7750	4.4369	4.8910
H8	2.9053	4.0186	2.1548	2.5056	3.0666	1.0984	1.7605		2.1624	2.5155	3.0697	2.7875	2.5589	3.1047	4.2111	4.4369	4.7750	4.8910
C9	4.1588	4.9418	2.5379	2.7881	2.7881	1.5300	2.1624	2.1624		1.1001	1.1001	1.5295	2.1572	2.1572	2.5497	2.8193	2.8193	3.5033
H10	4.4647	5.0757	2.7641	2.5621	3.1124	2.1614	3.0697	2.5155	1.1001		1.7583	2.1582	2.5105	3.0643	2.7746	2.5953	3.1379	3.7815
H11	4.4647	5.0757	2.7641	3.1124	2.5621	2.1614	2.5155	3.0697	1.1001	1.7583		2.1582	3.0643	2.5105	2.7746	3.1379	2.5953	3.7815
C12	5.3012	6.2641	3.9100	4.2138	4.2138	2.5537	2.7875	2.7875	1.5295	2.1582	2.1582		1.0991	1.0991	1.5269	2.1787	2.1787	2.1802
H13	5.3836	6.4354	4.1963	4.4006	4.7417	2.7773	3.1047	2.5589	2.1572	2.5105	3.0643	1.0991		1.7559	2.1592	2.5257	3.0799	2.5013
H14	5.3836	6.4354	4.1963	4.7417	4.4006	2.7773	2.5589	3.1047	2.1572	3.0643	2.5105	1.0991	1.7559		2.1592	3.0799	2.5257	2.5013
C15	6.6556	7.4913	5.0875	5.2275	5.2275	3.9186	4.2111	4.2111	2.5497	2.7746	2.7746	1.5269	2.1592	2.1592		1.0969	1.0969	1.0957
H16	6.8926	7.6253	5.2490	5.1573	5.4535	4.2444	4.7750	4.4369	2.8193	2.5953	3.1379	2.1787	2.5257	3.0799	1.0969		1.7694	1.7699
H17	6.8926	7.6253	5.2490	5.4535	5.1573	4.2444	4.4369	4.7750	2.8193	3.1379	2.5953	2.1787	3.0799	2.5257	1.0969	1.7694		1.7699
H18	7.4790	8.4053	6.0189	6.2063	6.2063	4.7283	4.8910	4.8910	3.5033	3.7815	3.7815	2.1802	2.5013	2.5013	1.0957	1.7699	1.7699

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	109.200	S1	C3	H5	109.200
S1	C3	C6	109.574	H2	S1	C3	96.972
C3	C6	H7	109.311	C3	C6	H8	109.311
C3	C6	C9	112.303	H4	C3	H5	108.334
H4	C3	C6	110.252	H5	C3	C6	110.252
C6	C9	H10	109.438	C6	C9	H11	109.438
C6	C9	C12	113.163	H7	C6	H8	106.518
H7	C6	C9	109.615	H8	C6	C9	109.615
C9	C12	H13	109.209	C9	C12	H14	109.209
C9	C12	C15	113.066	H10	C9	H11	106.097
H10	C9	C12	109.230	H11	C9	C12	109.230
C12	C15	H16	111.214	C12	C15	H17	111.214
C12	C15	H18	111.404	H13	C12	H14	106.036
H13	C12	C15	109.539	H14	C12	C15	109.539
H16	C15	H17	107.522	H16	C15	H18	107.648
H17	C15	H18	107.648

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	S	-0.088	-0.350
2	H	0.102	0.216
3	C	-0.464	-0.357
4	H	0.197	0.150
5	H	0.197	0.150
6	C	-0.321	0.145
7	H	0.178	0.046
8	H	0.178	0.046
9	C	-0.302	-0.227
10	H	0.157	0.060
11	H	0.157	0.060
12	C	-0.305	0.193
13	H	0.161	-0.031
14	H	0.161	-0.031
15	C	-0.509	-0.254
16	H	0.166	0.060
17	H	0.166	0.060
18	H	0.169	0.062

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

	x	y	z	Total
	0.328	-1.836	0.000	1.866
CHELPG
AIM
ESP	0.296	-1.884	0.000	1.907

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.279	3.722	0.000
y	3.722	-51.422	0.000
z	0.000	0.000	-47.995

Traceless
	x	y	z
x	5.429	3.722	0.000
y	3.722	-5.285	0.000
z	0.000	0.000	-0.144

Polar
3z²-r²	-0.289
x²-y²	7.143
xy	3.722
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>	411.842
(<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)