CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-595.601160
Energy at 298.15K	-595.614030
HF Energy	-595.601160
Nuclear repulsion energy	287.403079

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	2997	35.71
2	A'	3078	2939	36.43
3	A'	3053	2915	53.48
4	A'	3052	2915	26.32
5	A'	3045	2908	17.58
6	A'	3031	2894	9.81
7	A'	2736	2612	13.34
8	A'	1511	1443	10.76
9	A'	1503	1435	0.62
10	A'	1492	1425	2.88
11	A'	1490	1423	0.55
12	A'	1486	1418	0.46
13	A'	1420	1356	6.29
14	A'	1415	1351	0.31
15	A'	1380	1317	10.64
16	A'	1312	1252	13.33
17	A'	1249	1193	14.03
18	A'	1149	1097	4.39
19	A'	1093	1043	0.20
20	A'	1081	1032	1.07
21	A'	1047	1000	0.48
22	A'	920	878	0.71
23	A'	876	836	2.32
24	A'	760	726	3.14
25	A'	441	422	1.46
26	A'	351	335	0.36
27	A'	250	238	1.29
28	A'	117	112	1.23
29	A"	3139	2997	24.90
30	A"	3131	2989	49.14
31	A"	3102	2962	34.25
32	A"	3087	2947	6.37
33	A"	3065	2926	1.67
34	A"	1503	1435	9.94
35	A"	1334	1273	0.10
36	A"	1333	1273	1.04
37	A"	1287	1229	0.28
38	A"	1222	1166	0.29
39	A"	1088	1038	2.43
40	A"	968	924	0.04
41	A"	846	808	1.76
42	A"	763	729	0.14
43	A"	737	704	4.26
44	A"	252	241	0.01
45	A"	188	179	17.75
46	A"	148	142	1.87
47	A"	100	96	2.20
48	A"	66	63	1.98

Unscaled Zero Point Vibrational Energy (zpe) 35417.1 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 33816.2 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 HSEh1PBE/6-31+G**

A	B	C
0.47868	0.02674	0.02593

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.580	1.291	0.000
H2	-3.607	0.847	0.000
C3	-1.468	-0.002	0.000
H4	-1.658	-0.613	0.907
H5	-1.658	-0.613	-0.907
C6	0.000	0.424	0.000
H7	0.194	1.038	-0.866
H8	0.194	1.038	0.866
C9	0.908	-0.803	0.000
H10	0.714	-1.411	0.887
H11	0.714	-1.411	-0.887
C12	2.379	-0.379	0.000
H13	2.586	0.211	0.892
H14	2.586	0.211	-0.892
C15	3.292	-1.606	0.000
H16	3.102	-2.222	0.865
H17	3.102	-2.222	-0.865
H18	4.339	-1.298	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		1.1187	1.7050	2.3016	2.3016	2.7212	2.9164	2.9164	4.0679	4.3511	4.3511	5.2326	5.3524	5.3524	6.5473	6.7350	6.7350	7.3867
H2	1.1187		2.3008	2.5984	2.5984	3.6312	3.9025	3.9025	4.8067	4.9549	4.9549	6.1102	6.2890	6.2890	7.3216	7.4271	7.4271	8.2296
C3	1.7050	2.3008		1.1103	1.1103	1.5289	2.1437	2.1437	2.5076	2.7445	2.7445	3.8660	4.1570	4.1570	5.0231	5.1533	5.1533	5.9497
H4	2.3016	2.5984	1.1103		1.8148	2.1561	3.0500	2.4820	2.7284	2.5027	3.0792	4.1448	4.3237	4.6833	5.1295	5.0242	5.3276	6.1036
H5	2.3016	2.5984	1.1103	1.8148		2.1561	2.4820	3.0500	2.7284	3.0792	2.5027	4.1448	4.6833	4.3237	5.1295	5.3276	5.0242	6.1036
C6	2.7212	3.6312	1.5289	2.1561	2.1561		1.0792	1.0792	1.5268	2.1595	2.1595	2.5114	2.7442	2.7442	3.8678	4.1675	4.1675	4.6680
H7	2.9164	3.9025	2.1437	3.0500	2.4820	1.0792		1.7315	2.1568	3.0563	2.5042	2.7452	3.0821	2.5315	4.1644	4.6989	4.3684	4.8361
H8	2.9164	3.9025	2.1437	2.4820	3.0500	1.0792	1.7315		2.1568	2.5042	3.0563	2.7452	2.5315	3.0821	4.1644	4.3684	4.6989	4.8361
C9	4.0679	4.8067	2.5076	2.7284	2.7284	1.5268	2.1568	2.1568		1.0922	1.0922	1.5313	2.1546	2.1546	2.5155	2.7517	2.7517	3.4662
H10	4.3511	4.9549	2.7445	2.5027	3.0792	2.1595	3.0563	2.5042	1.0922		1.7732	2.1503	2.4772	3.0498	2.7331	2.5215	3.0702	3.7333
H11	4.3511	4.9549	2.7445	3.0792	2.5027	2.1595	2.5042	3.0563	1.0922	1.7732		2.1503	3.0498	2.4772	2.7331	3.0702	2.5215	3.7333
C12	5.2326	6.1102	3.8660	4.1448	4.1448	2.5114	2.7452	2.7452	1.5313	2.1503	2.1503		1.0899	1.0899	1.5292	2.1597	2.1597	2.1640
H13	5.3524	6.2890	4.1570	4.3237	4.6833	2.7442	3.0821	2.5315	2.1546	2.4772	3.0498	1.0899		1.7848	2.1443	2.4870	3.0453	2.4788
H14	5.3524	6.2890	4.1570	4.6833	4.3237	2.7442	2.5315	3.0821	2.1546	3.0498	2.4772	1.0899	1.7848		2.1443	3.0453	2.4870	2.4788
C15	6.5473	7.3216	5.0231	5.1295	5.1295	3.8678	4.1644	4.1644	2.5155	2.7331	2.7331	1.5292	2.1443	2.1443		1.0786	1.0786	1.0914
H16	6.7350	7.4271	5.1533	5.0242	5.3276	4.1675	4.6989	4.3684	2.7517	2.5215	3.0702	2.1597	2.4870	3.0453	1.0786		1.7305	1.7700
H17	6.7350	7.4271	5.1533	5.3276	5.0242	4.1675	4.3684	4.6989	2.7517	3.0702	2.5215	2.1597	3.0453	2.4870	1.0786	1.7305		1.7700
H18	7.3867	8.2296	5.9497	6.1036	6.1036	4.6680	4.8361	4.8361	3.4662	3.7333	3.7333	2.1640	2.4788	2.4788	1.0914	1.7700	1.7700

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	107.808	S1	C3	H5	107.808
S1	C3	C6	114.485	H2	S1	C3	107.311
C3	C6	H7	109.351	C3	C6	H8	109.351
C3	C6	C9	110.293	H4	C3	H5	109.626
H4	C3	C6	108.525	H5	C3	C6	108.525
C6	C9	H10	109.978	C6	C9	H11	109.978
C6	C9	C12	110.413	H7	C6	H8	106.691
H7	C6	C9	110.539	H8	C6	C9	110.539
C9	C12	H13	109.418	C9	C12	H14	109.418
C9	C12	C15	110.560	H10	C9	H11	108.538
H10	C9	C12	108.948	H11	C9	C12	108.948
C12	C15	H16	110.635	C12	C15	H17	110.635
C12	C15	H18	110.213	H13	C12	H14	109.928
H13	C12	C15	108.751	H14	C12	C15	108.751
H16	C15	H17	106.675	H16	C15	H18	109.303
H17	C15	H18	109.303

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	-0.124
2	H	0.070
3	C	-0.525
4	H	0.198
5	H	0.198
6	C	-0.195
7	H	0.178
8	H	0.178
9	C	-0.302
10	H	0.159
11	H	0.159
12	C	-0.152
13	H	0.162
14	H	0.162
15	C	-0.660
16	H	0.164
17	H	0.164
18	H	0.166

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

	x	y	z	Total
	0.326	-1.816	0.000	1.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.191	3.715	0.000
y	3.715	-52.540	0.000
z	0.000	0.000	-48.904

Traceless
	x	y	z
x	5.531	3.715	0.000
y	3.715	-5.492	0.000
z	0.000	0.000	-0.038

Polar
3z²-r²	-0.077
x²-y²	7.348
xy	3.715
xz	0.000
yz	0.000

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

	x	y	z
x	13.532	-1.954	0.000
y	-1.954	11.802	0.000
z	0.000	0.000	9.978

<r²> (average value of r²) Å²

<r²>	410.571
(<r²>)^1/2	20.263

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

using model chemistry: HSEh1PBE/6-31+G**

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: HSEh1PBE/6-31+G**

States and conformations

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