CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-595.967435
Energy at 298.15K	-595.980311
HF Energy	-595.967435
Nuclear repulsion energy	287.448822

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2989	37.15
2	A'	3077	2939	34.97
3	A'	3049	2912	59.24
4	A'	3048	2911	18.74
5	A'	3042	2906	14.27
6	A'	3029	2893	9.89
7	A'	2802	2676	9.71
8	A'	1513	1445	11.82
9	A'	1505	1437	0.38
10	A'	1495	1428	2.74
11	A'	1494	1426	0.50
12	A'	1490	1423	0.29
13	A'	1430	1365	4.77
14	A'	1428	1364	1.31
15	A'	1393	1331	8.30
16	A'	1328	1269	11.98
17	A'	1266	1209	12.64
18	A'	1153	1102	4.09
19	A'	1087	1038	0.26
20	A'	1078	1030	0.73
21	A'	1043	996	0.28
22	A'	925	883	0.60
23	A'	886	846	2.06
24	A'	756	722	3.47
25	A'	449	429	1.32
26	A'	357	341	0.36
27	A'	254	242	1.22
28	A'	121	116	1.19
29	A"	3135	2994	27.37
30	A"	3121	2980	57.11
31	A"	3095	2956	33.09
32	A"	3080	2942	4.95
33	A"	3059	2922	1.82
34	A"	1504	1437	9.08
35	A"	1348	1287	0.82
36	A"	1346	1285	0.24
37	A"	1299	1240	0.28
38	A"	1230	1175	0.22
39	A"	1098	1049	2.05
40	A"	978	934	0.06
41	A"	852	814	1.34
42	A"	765	731	0.10
43	A"	736	703	3.96
44	A"	228	217	0.20
45	A"	205	196	20.03
46	A"	146	139	1.35
47	A"	87	83	0.14
48	A"	51	49	2.73

Unscaled Zero Point Vibrational Energy (zpe) 35497.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33900.0 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 wB97X-D/TZVP

A	B	C
0.48079	0.02671	0.02591

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.441	1.637	0.000
H2	-3.674	1.096	0.000
C3	-1.494	0.064	0.000
H4	-1.762	-0.513	0.885
H5	-1.762	-0.513	-0.885
C6	0.000	0.359	0.000
H7	0.251	0.962	-0.878
H8	0.251	0.962	0.878
C9	0.842	-0.915	0.000
H10	0.585	-1.520	0.877
H11	0.585	-1.520	-0.877
C12	2.343	-0.642	0.000
H13	2.598	-0.037	0.876
H14	2.598	-0.037	-0.876
C15	3.178	-1.919	0.000
H16	2.962	-2.526	0.882
H17	2.962	-2.526	-0.882
H18	4.247	-1.698	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		1.3468	1.8351	2.4222	2.4222	2.7548	2.9110	2.9110	4.1573	4.4596	4.4596	5.2991	5.3815	5.3815	6.6487	6.8769	6.8769	7.4728
H2	1.3468		2.4115	2.6515	2.6515	3.7473	4.0247	4.0247	4.9431	5.0747	5.0747	6.2634	6.4338	6.4338	7.4855	7.6112	7.6112	8.3992
C3	1.8351	2.4115		1.0904	1.0904	1.5232	2.1503	2.1503	2.5329	2.7574	2.7574	3.9022	4.1865	4.1865	5.0754	5.2293	5.2293	6.0056
H4	2.4222	2.6515	1.0904		1.7709	2.1561	3.0558	2.4954	2.7790	2.5538	3.1028	4.2014	4.3858	4.7262	5.2111	5.1343	5.4301	6.1878
H5	2.4222	2.6515	1.0904	1.7709		2.1561	2.4954	3.0558	2.7790	3.1028	2.5538	4.2014	4.7262	4.3858	5.2111	5.4301	5.1343	6.1878
C6	2.7548	3.7473	1.5232	2.1561	2.1561		1.0942	1.0942	1.5267	2.1543	2.1543	2.5483	2.7704	2.7704	3.9097	4.2278	4.2278	4.7188
H7	2.9110	4.0247	2.1503	3.0558	2.4954	1.0942		1.7564	2.1541	3.0575	2.5036	2.7786	3.0956	2.5508	4.1989	4.7550	4.4171	4.8796
H8	2.9110	4.0247	2.1503	2.4954	3.0558	1.0942	1.7564		2.1541	2.5036	3.0575	2.7786	2.5508	3.0956	4.1989	4.4171	4.7550	4.8796
C9	4.1573	4.9431	2.5329	2.7790	2.7790	1.5267	2.1541	2.1541		1.0957	1.0957	1.5261	2.1498	2.1498	2.5426	2.8053	2.8053	3.4940
H10	4.4596	5.0747	2.7574	2.5538	3.1028	2.1543	3.0575	2.5036	1.0957		1.7538	2.1513	2.4996	3.0528	2.7654	2.5806	3.1231	3.7689
H11	4.4596	5.0747	2.7574	3.1028	2.5538	2.1543	2.5036	3.0575	1.0957	1.7538		2.1513	3.0528	2.4996	2.7654	3.1231	2.5806	3.7689
C12	5.2991	6.2634	3.9022	4.2014	4.2014	2.5483	2.7786	2.7786	1.5261	2.1513	2.1513		1.0945	1.0945	1.5248	2.1701	2.1701	2.1767
H13	5.3815	6.4338	4.1865	4.3858	4.7262	2.7704	3.0956	2.5508	2.1498	2.4996	3.0528	1.0945		1.7514	2.1544	2.5151	3.0686	2.4986
H14	5.3815	6.4338	4.1865	4.7262	4.3858	2.7704	2.5508	3.0956	2.1498	3.0528	2.4996	1.0945	1.7514		2.1544	3.0686	2.5151	2.4986
C15	6.6487	7.4855	5.0754	5.2111	5.2111	3.9097	4.1989	4.1989	2.5426	2.7654	2.7654	1.5248	2.1544	2.1544		1.0927	1.0927	1.0914
H16	6.8769	7.6112	5.2293	5.1343	5.4301	4.2278	4.7550	4.4171	2.8053	2.5806	3.1231	2.1701	2.5151	3.0686	1.0927		1.7643	1.7647
H17	6.8769	7.6112	5.2293	5.4301	5.1343	4.2278	4.4171	4.7550	2.8053	3.1231	2.5806	2.1701	3.0686	2.5151	1.0927	1.7643		1.7647
H18	7.4728	8.3992	6.0056	6.1878	6.1878	4.7188	4.8796	4.8796	3.4940	3.7689	3.7689	2.1767	2.4986	2.4986	1.0914	1.7647	1.7647

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	109.112	S1	C3	H5	109.112
S1	C3	C6	109.883	H2	S1	C3	97.365
C3	C6	H7	109.382	C3	C6	H8	109.382
C3	C6	C9	112.297	H4	C3	H5	108.590
H4	C3	C6	110.058	H5	C3	C6	110.058
C6	C9	H10	109.372	C6	C9	H11	109.372
C6	C9	C12	113.183	H7	C6	H8	106.752
H7	C6	C9	109.436	H8	C6	C9	109.436
C9	C12	H13	109.136	C9	C12	H14	109.136
C9	C12	C15	112.900	H10	C9	H11	106.317
H10	C9	C12	109.183	H11	C9	C12	109.183
C12	C15	H16	110.929	C12	C15	H17	110.929
C12	C15	H18	111.540	H13	C12	H14	106.284
H13	C12	C15	109.583	H14	C12	C15	109.583
H16	C15	H17	107.674	H16	C15	H18	107.802
H17	C15	H18	107.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	S	-0.116
2	H	0.084
3	C	-0.279
4	H	0.144
5	H	0.144
6	C	-0.224
7	H	0.124
8	H	0.124
9	C	-0.237
10	H	0.107
11	H	0.107
12	C	-0.190
13	H	0.110
14	H	0.110
15	C	-0.362
16	H	0.112
17	H	0.112
18	H	0.130

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

	x	y	z	Total
	0.346	-1.740	0.000	1.774
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.032	3.724	0.000
y	3.724	-51.948	0.000
z	0.000	0.000	-48.445

Traceless
	x	y	z
x	5.164	3.724	0.000
y	3.724	-5.210	0.000
z	0.000	0.000	0.045

Polar
3z²-r²	0.091
x²-y²	6.916
xy	3.724
xz	0.000
yz	0.000

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

	x	y	z
x	13.630	-1.951	0.000
y	-1.951	11.712	0.000
z	0.000	0.000	9.385

<r²> (average value of r²) Å²

<r²>	410.430
(<r²>)^1/2	20.259

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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