CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-595.913996
Energy at 298.15K	-595.926657
Nuclear repulsion energy	288.106182

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	2992	44.62
2	A'	3071	2944	45.77
3	A'	3047	2921	50.48
4	A'	3045	2919	32.34
5	A'	3039	2913	19.70
6	A'	3026	2900	8.42
7	A'	2663	2553	15.84
8	A'	1522	1459	10.65
9	A'	1513	1450	0.85
10	A'	1500	1438	1.53
11	A'	1495	1433	1.48
12	A'	1492	1430	0.38
13	A'	1424	1365	5.39
14	A'	1412	1354	0.20
15	A'	1378	1321	11.96
16	A'	1311	1257	16.31
17	A'	1250	1198	16.37
18	A'	1147	1100	4.55
19	A'	1088	1043	0.16
20	A'	1078	1033	1.10
21	A'	1044	1001	0.48
22	A'	917	879	0.74
23	A'	871	835	2.02
24	A'	752	721	3.88
25	A'	433	415	1.15
26	A'	344	330	0.31
27	A'	244	234	1.15
28	A'	114	109	1.15
29	A"	3128	2999	38.73
30	A"	3115	2986	67.12
31	A"	3090	2962	33.92
32	A"	3074	2946	6.31
33	A"	3052	2925	1.51
34	A"	1515	1452	9.67
35	A"	1342	1286	0.24
36	A"	1340	1285	1.01
37	A"	1293	1239	0.54
38	A"	1224	1173	0.50
39	A"	1092	1046	4.66
40	A"	969	928	0.43
41	A"	843	808	2.95
42	A"	759	728	0.58
43	A"	732	702	5.17
44	A"	249	239	0.02
45	A"	152	146	2.09
46	A"	132	127	7.22
47	A"	74	71	1.66
48	A"	46	44	15.71

Unscaled Zero Point Vibrational Energy (zpe) 35279.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33818.8 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 B1B95/6-311G*

A	B	C
0.47912	0.02689	0.02608

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.384	1.689	0.000
H2	-3.631	1.178	0.000
C3	-1.496	0.093	0.000
H4	-1.781	-0.477	0.886
H5	-1.781	-0.477	-0.886
C6	0.000	0.353	0.000
H7	0.263	0.955	-0.876
H8	0.263	0.955	0.876
C9	0.813	-0.935	0.000
H10	0.544	-1.537	0.875
H11	0.544	-1.537	-0.875
C12	2.316	-0.691	0.000
H13	2.584	-0.088	0.874
H14	2.584	-0.088	-0.874
C15	3.125	-1.979	0.000
H16	2.904	-2.587	0.881
H17	2.904	-2.587	-0.881
H18	4.198	-1.779	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		1.3475	1.8270	2.4165	2.4165	2.7328	2.8832	2.8832	4.1360	4.4441	4.4441	5.2689	5.3485	5.3485	6.6188	6.8572	6.8572	7.4405
H2	1.3475		2.3950	2.6353	2.6353	3.7234	3.9972	3.9972	4.9206	5.0566	5.0566	6.2341	6.4027	6.4027	7.4574	7.5929	7.5929	8.3693
C3	1.8270	2.3950		1.0908	1.0908	1.5186	2.1456	2.1456	2.5273	2.7539	2.7539	3.8920	4.1766	4.1766	5.0643	5.2261	5.2261	5.9942
H4	2.4165	2.6353	1.0908		1.7712	2.1555	3.0546	2.4952	2.7792	2.5555	3.1035	4.1975	4.3825	4.7225	5.2071	5.1381	5.4332	6.1835
H5	2.4165	2.6353	1.0908	1.7712		2.1555	2.4952	3.0546	2.7792	3.1035	2.5555	4.1975	4.7225	4.3825	5.2071	5.4332	5.1381	6.1835
C6	2.7328	3.7234	1.5186	2.1555	2.1555		1.0947	1.0947	1.5232	2.1533	2.1533	2.5410	2.7635	2.7635	3.8997	4.2252	4.2252	4.7091
H7	2.8832	3.9972	2.1456	3.0546	2.4952	1.0947		1.7527	2.1541	3.0589	2.5077	2.7740	3.0889	2.5450	4.1915	4.7544	4.4178	4.8717
H8	2.8832	3.9972	2.1456	2.4952	3.0546	1.0947	1.7527		2.1541	2.5077	3.0589	2.7740	2.5450	3.0889	4.1915	4.4178	4.7544	4.8717
C9	4.1360	4.9206	2.5273	2.7792	2.7792	1.5232	2.1541	2.1541		1.0963	1.0963	1.5227	2.1486	2.1486	2.5371	2.8065	2.8065	3.4891
H10	4.4441	5.0566	2.7539	2.5555	3.1035	2.1533	3.0589	2.5077	1.0963		1.7507	2.1500	2.5023	3.0532	2.7613	2.5826	3.1231	3.7656
H11	4.4441	5.0566	2.7539	3.1035	2.5555	2.1533	2.5077	3.0589	1.0963	1.7507		2.1500	3.0532	2.5023	2.7613	3.1231	2.5826	3.7656
C12	5.2689	6.2341	3.8920	4.1975	4.1975	2.5410	2.7740	2.7740	1.5227	2.1500	2.1500		1.0952	1.0952	1.5206	2.1709	2.1709	2.1740
H13	5.3485	6.4027	4.1766	4.3825	4.7225	2.7635	3.0889	2.5450	2.1486	2.5023	3.0532	1.0952		1.7482	2.1520	2.5187	3.0697	2.4959
H14	5.3485	6.4027	4.1766	4.7225	4.3825	2.7635	2.5450	3.0889	2.1486	3.0532	2.5023	1.0952	1.7482		2.1520	3.0697	2.5187	2.4959
C15	6.6188	7.4574	5.0643	5.2071	5.2071	3.8997	4.1915	4.1915	2.5371	2.7613	2.7613	1.5206	2.1520	2.1520		1.0928	1.0928	1.0915
H16	6.8572	7.5929	5.2261	5.1381	5.4332	4.2252	4.7544	4.4178	2.8065	2.5826	3.1231	2.1709	2.5187	3.0697	1.0928		1.7615	1.7617
H17	6.8572	7.5929	5.2261	5.4332	5.1381	4.2252	4.4178	4.7544	2.8065	3.1231	2.5826	2.1709	3.0697	2.5187	1.0928	1.7615		1.7617
H18	7.4405	8.3693	5.9942	6.1835	6.1835	4.7091	4.8717	4.8717	3.4891	3.7656	3.7656	2.1740	2.4959	2.4959	1.0915	1.7617	1.7617

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	109.216	S1	C3	H5	109.216
S1	C3	C6	109.195	H2	S1	C3	96.794
C3	C6	H7	109.307	C3	C6	H8	109.307
C3	C6	C9	112.373	H4	C3	H5	108.563
H4	C3	C6	110.315	H5	C3	C6	110.315
C6	C9	H10	109.501	C6	C9	H11	109.501
C6	C9	C12	113.077	H7	C6	H8	106.365
H7	C6	C9	109.653	H8	C6	C9	109.653
C9	C12	H13	109.228	C9	C12	H14	109.228
C9	C12	C15	112.957	H10	C9	H11	105.961
H10	C9	C12	109.277	H11	C9	C12	109.277
C12	C15	H16	111.288	C12	C15	H17	111.288
C12	C15	H18	111.613	H13	C12	H14	105.902
H13	C12	C15	109.641	H14	C12	C15	109.641
H16	C15	H17	107.409	H16	C15	H18	107.514
H17	C15	H18	107.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	S	-0.108
2	H	0.149
3	C	-0.583
4	H	0.251
5	H	0.251
6	C	-0.453
7	H	0.236
8	H	0.236
9	C	-0.420
10	H	0.214
11	H	0.214
12	C	-0.429
13	H	0.216
14	H	0.216
15	C	-0.644
16	H	0.216
17	H	0.216
18	H	0.221

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

	x	y	z	Total
	0.305	-1.803	0.000	1.829
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.061	3.615	0.000
y	3.615	-52.511	0.000
z	0.000	0.000	-48.909

Traceless
	x	y	z
x	5.649	3.615	0.000
y	3.615	-5.526	0.000
z	0.000	0.000	-0.123

Polar
3z²-r²	-0.246
x²-y²	7.450
xy	3.615
xz	0.000
yz	0.000

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

	x	y	z
x	13.252	-1.995	0.000
y	-1.995	11.418	0.000
z	0.000	0.000	8.769

<r²> (average value of r²) Å²

<r²>	408.741
(<r²>)^1/2	20.217

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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