CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-595.492520
Energy at 298.15K	-595.505148
Nuclear repulsion energy	285.157718

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3018	35.59
2	A'	2991	2957	39.13
3	A'	2972	2938	45.24
4	A'	2968	2934	37.89
5	A'	2961	2927	17.12
6	A'	2946	2913	9.90
7	A'	2630	2600	15.65
8	A'	1465	1448	9.79
9	A'	1456	1440	0.73
10	A'	1445	1428	1.81
11	A'	1443	1426	1.06
12	A'	1437	1421	0.51
13	A'	1372	1356	4.68
14	A'	1355	1340	0.01
15	A'	1328	1313	12.02
16	A'	1264	1250	11.69
17	A'	1205	1191	17.94
18	A'	1107	1094	3.87
19	A'	1054	1042	0.27
20	A'	1042	1030	1.70
21	A'	1008	997	0.47
22	A'	888	878	0.78
23	A'	838	829	1.55
24	A'	721	713	3.84
25	A'	427	422	1.59
26	A'	339	335	0.34
27	A'	241	238	1.29
28	A'	114	113	1.20
29	A"	3049	3015	31.37
30	A"	3046	3011	41.72
31	A"	3014	2980	35.51
32	A"	3000	2966	6.16
33	A"	2978	2944	1.68
34	A"	1458	1441	9.93
35	A"	1290	1275	0.19
36	A"	1289	1274	0.95
37	A"	1244	1230	0.30
38	A"	1180	1167	0.32
39	A"	1049	1037	2.66
40	A"	938	927	0.07
41	A"	821	811	1.99
42	A"	743	735	0.20
43	A"	719	711	4.43
44	A"	248	245	0.00
45	A"	159	158	9.05
46	A"	143	142	6.45
47	A"	95	94	4.13
48	A"	66	65	2.45

Unscaled Zero Point Vibrational Energy (zpe) 34297.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 33906.6 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 PBEPBE/6-31+G**

A	B	C
0.47159	0.02631	0.02552

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.424	1.691	0.000
H2	-3.675	1.161	0.000
C3	-1.507	0.086	0.000
H4	-1.791	-0.493	0.895
H5	-1.791	-0.493	-0.895
C6	0.000	0.357	0.000
H7	0.262	0.965	-0.887
H8	0.262	0.965	0.887
C9	0.829	-0.936	0.000
H10	0.561	-1.546	0.885
H11	0.561	-1.546	-0.885
C12	2.345	-0.687	0.000
H13	2.613	-0.077	0.884
H14	2.613	-0.077	-0.884
C15	3.170	-1.980	0.000
H16	2.949	-2.595	0.890
H17	2.949	-2.595	-0.890
H18	4.252	-1.770	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		1.3579	1.8494	2.4441	2.4441	2.7672	2.9207	2.9207	4.1824	4.4922	4.4922	5.3299	5.4111	5.4111	6.6918	6.9309	6.9309	7.5207
H2	1.3579		2.4197	2.6619	2.6619	3.7616	4.0401	4.0401	4.9687	5.1046	5.1046	6.2974	6.4687	6.4687	7.5313	7.6665	7.6665	8.4517
C3	1.8494	2.4197		1.1030	1.1030	1.5316	2.1658	2.1658	2.5504	2.7794	2.7794	3.9293	4.2167	4.2167	5.1132	5.2759	5.2759	6.0512
H4	2.4441	2.6619	1.1030		1.7905	2.1755	3.0849	2.5183	2.8046	2.5774	3.1327	4.2367	4.4233	4.7677	5.2562	5.1853	5.4841	6.2416
H5	2.4441	2.6619	1.1030	1.7905		2.1755	2.5183	3.0849	2.8046	3.1327	2.5774	4.2367	4.7677	4.4233	5.2562	5.4841	5.1853	6.2416
C6	2.7672	3.7616	1.5316	2.1755	2.1755		1.1064	1.1064	1.5369	2.1731	2.1731	2.5674	2.7921	2.7921	3.9389	4.2668	4.2668	4.7549
H7	2.9207	4.0401	2.1658	3.0849	2.5183	1.1064		1.7730	2.1736	3.0881	2.5292	2.8029	3.1218	2.5712	4.2331	4.8012	4.4603	4.9184
H8	2.9207	4.0401	2.1658	2.5183	3.0849	1.1064	1.7730		2.1736	2.5292	3.0881	2.8029	2.5712	3.1218	4.2331	4.4603	4.8012	4.9184
C9	4.1824	4.9687	2.5504	2.8046	2.8046	1.5369	2.1736	2.1736		1.1080	1.1080	1.5363	2.1678	2.1678	2.5629	2.8347	2.8347	3.5231
H10	4.4922	5.1046	2.7794	2.5774	3.1327	2.1731	3.0881	2.5292	1.1080		1.7708	2.1691	2.5231	3.0817	2.7889	2.6079	3.1551	3.8025
H11	4.4922	5.1046	2.7794	3.1327	2.5774	2.1731	2.5292	3.0881	1.1080	1.7708		2.1691	3.0817	2.5231	2.7889	3.1551	2.6079	3.8025
C12	5.3299	6.2974	3.9293	4.2367	4.2367	2.5674	2.8029	2.8029	1.5363	2.1691	2.1691		1.1067	1.1067	1.5340	2.1902	2.1902	2.1931
H13	5.4111	6.4687	4.2167	4.4233	4.7677	2.7921	3.1218	2.5712	2.1678	2.5231	3.0817	1.1067		1.7679	2.1714	2.5402	3.0985	2.5173
H14	5.4111	6.4687	4.2167	4.7677	4.4233	2.7921	2.5712	3.1218	2.1678	3.0817	2.5231	1.1067	1.7679		2.1714	3.0985	2.5402	2.5173
C15	6.6918	7.5313	5.1132	5.2562	5.2562	3.9389	4.2331	4.2331	2.5629	2.7889	2.7889	1.5340	2.1714	2.1714		1.1041	1.1041	1.1028
H16	6.9309	7.6665	5.2759	5.1853	5.4841	4.2668	4.8012	4.4603	2.8347	2.6079	3.1551	2.1902	2.5402	3.0985	1.1041		1.7808	1.7811
H17	6.9309	7.6665	5.2759	5.4841	5.1853	4.2668	4.4603	4.8012	2.8347	3.1551	2.6079	2.1902	3.0985	2.5402	1.1041	1.7808		1.7811
H18	7.5207	8.4517	6.0512	6.2416	6.2416	4.7549	4.9184	4.9184	3.5231	3.8025	3.8025	2.1931	2.5173	2.5173	1.1028	1.7811	1.7811

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	109.128	S1	C3	H5	109.128
S1	C3	C6	109.503	H2	S1	C3	96.759
C3	C6	H7	109.310	C3	C6	H8	109.310
C3	C6	C9	112.434	H4	C3	H5	108.522
H4	C3	C6	110.266	H5	C3	C6	110.266
C6	C9	H10	109.429	C6	C9	H11	109.429
C6	C9	C12	113.319	H7	C6	H8	106.502
H7	C6	C9	109.554	H8	C6	C9	109.554
C9	C12	H13	109.128	C9	C12	H14	109.128
C9	C12	C15	113.176	H10	C9	H11	106.091
H10	C9	C12	109.159	H11	C9	C12	109.159
C12	C15	H16	111.198	C12	C15	H17	111.198
C12	C15	H18	111.513	H13	C12	H14	106.016
H13	C12	C15	109.570	H14	C12	C15	109.570
H16	C15	H17	107.490	H16	C15	H18	107.622
H17	C15	H18	107.622

Electronic energy levels

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

Number	Element	Mulliken
1	S	-0.100
2	H	0.075
3	C	-0.580
4	H	0.203
5	H	0.203
6	C	-0.173
7	H	0.181
8	H	0.181
9	C	-0.311
10	H	0.164
11	H	0.164
12	C	-0.133
13	H	0.167
14	H	0.167
15	C	-0.712
16	H	0.169
17	H	0.169
18	H	0.169

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

	x	y	z	Total
	0.352	-1.797	0.000	1.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.686	3.689	0.000
y	3.689	-52.970	0.000
z	0.000	0.000	-49.387

Traceless
	x	y	z
x	5.492	3.689	0.000
y	3.689	-5.434	0.000
z	0.000	0.000	-0.059

Polar
3z²-r²	-0.117
x²-y²	7.284
xy	3.689
xz	0.000
yz	0.000

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

	x	y	z
x	14.393	-2.170	0.000
y	-2.170	12.477	0.000
z	0.000	0.000	10.430

<r²> (average value of r²) Å²

<r²>	416.928
(<r²>)^1/2	20.419

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

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

States and conformations

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