CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-595.517315
Energy at 298.15K	-595.530244
HF Energy	-595.260649
Nuclear repulsion energy	286.736535

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	2992	37.93
2	A'	3101	2944	36.64
3	A'	3076	2920	36.80
4	A'	3074	2917	29.73
5	A'	3064	2909	17.96
6	A'	3051	2896	8.88
7	A'	2732	2594	26.67
8	A'	1563	1483	4.35
9	A'	1553	1474	0.07
10	A'	1542	1464	1.79
11	A'	1539	1461	2.07
12	A'	1535	1457	0.49
13	A'	1463	1389	2.16
14	A'	1445	1372	0.07
15	A'	1413	1341	13.34
16	A'	1347	1278	11.77
17	A'	1281	1216	19.98
18	A'	1163	1104	3.76
19	A'	1093	1037	0.14
20	A'	1084	1029	0.67
21	A'	1050	997	0.47
22	A'	928	881	0.54
23	A'	885	840	2.21
24	A'	757	719	3.66
25	A'	444	421	1.45
26	A'	352	334	0.35
27	A'	251	238	1.27
28	A'	118	112	1.13
29	A"	3157	2997	34.81
30	A"	3148	2988	51.06
31	A"	3119	2960	34.21
32	A"	3103	2945	8.43
33	A"	3082	2925	1.67
34	A"	1552	1473	6.28
35	A"	1364	1295	0.58
36	A"	1363	1294	0.38
37	A"	1320	1253	0.20
38	A"	1257	1193	0.16
39	A"	1114	1057	2.00
40	A"	991	940	0.07
41	A"	865	821	1.53
42	A"	779	739	0.09
43	A"	750	712	3.93
44	A"	256	243	0.04
45	A"	201	191	19.24
46	A"	149	142	1.59
47	A"	104	98	2.63
48	A"	67	64	1.77

Unscaled Zero Point Vibrational Energy (zpe) 35897.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 34073.5 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 B2PLYP/6-31G*

A	B	C
0.47733	0.02657	0.02577

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-2.582	1.291	0.000
H2	-3.607	0.844	0.000
C3	-1.470	-0.002	0.000
H4	-1.659	-0.613	0.907
H5	-1.659	-0.613	-0.907
C6	0.000	0.425	0.000
H7	0.194	1.039	-0.865
H8	0.194	1.039	0.865
C9	0.909	-0.804	0.000
H10	0.715	-1.411	0.886
H11	0.715	-1.411	-0.886
C12	2.382	-0.379	0.000
H13	2.588	0.211	0.892
H14	2.588	0.211	-0.892
C15	3.295	-1.607	0.000
H16	3.105	-2.222	0.865
H17	3.105	-2.222	-0.865
H18	4.341	-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		1.1182	1.7056	2.3022	2.3022	2.7234	2.9183	2.9183	4.0711	4.3539	4.3539	5.2368	5.3565	5.3565	6.5526	6.7398	6.7398	7.3916
H2	1.1182		2.2987	2.5963	2.5963	3.6314	3.9029	3.9029	4.8073	4.9550	4.9550	6.1122	6.2911	6.2911	7.3244	7.4294	7.4294	8.2321
C3	1.7056	2.2987		1.1099	1.1099	1.5306	2.1447	2.1447	2.5101	2.7466	2.7466	3.8697	4.1605	4.1605	5.0278	5.1576	5.1576	5.9540
H4	2.3022	2.5963	1.1099		1.8141	2.1572	3.0501	2.4829	2.7303	2.5049	3.0805	4.1480	4.3269	4.6860	5.1337	5.0284	5.3313	6.1074
H5	2.3022	2.5963	1.1099	1.8141		2.1572	2.4829	3.0501	2.7303	3.0805	2.5049	4.1480	4.6860	4.3269	5.1337	5.3313	5.0284	6.1074
C6	2.7234	3.6314	1.5306	2.1572	2.1572		1.0783	1.0783	1.5283	2.1604	2.1604	2.5135	2.7459	2.7459	3.8711	4.1703	4.1703	4.6708
H7	2.9183	3.9029	2.1447	3.0501	2.4829	1.0783		1.7301	2.1575	3.0562	2.5048	2.7467	3.0831	2.5336	4.1672	4.7007	4.3709	4.8386
H8	2.9183	3.9029	2.1447	2.4829	3.0501	1.0783	1.7301		2.1575	2.5048	3.0562	2.7467	2.5336	3.0831	4.1672	4.3709	4.7007	4.8386
C9	4.0711	4.8073	2.5101	2.7303	2.7303	1.5283	2.1575	2.1575		1.0916	1.0916	1.5328	2.1556	2.1556	2.5176	2.7532	2.7532	3.4679
H10	4.3539	4.9550	2.7466	2.5049	3.0805	2.1604	3.0562	2.5048	1.0916		1.7722	2.1512	2.4782	3.0500	2.7348	2.5235	3.0713	3.7347
H11	4.3539	4.9550	2.7466	3.0805	2.5049	2.1604	2.5048	3.0562	1.0916	1.7722		2.1512	3.0500	2.4782	2.7348	3.0713	2.5235	3.7347
C12	5.2368	6.1122	3.8697	4.1480	4.1480	2.5135	2.7467	2.7467	1.5328	2.1512	2.1512		1.0893	1.0893	1.5305	2.1603	2.1603	2.1647
H13	5.3565	6.2911	4.1605	4.3269	4.6860	2.7459	3.0831	2.5336	2.1556	2.4782	3.0500	1.0893		1.7838	2.1450	2.4875	3.0451	2.4794
H14	5.3565	6.2911	4.1605	4.6860	4.3269	2.7459	2.5336	3.0831	2.1556	3.0500	2.4782	1.0893	1.7838		2.1450	3.0451	2.4875	2.4794
C15	6.5526	7.3244	5.0278	5.1337	5.1337	3.8711	4.1672	4.1672	2.5176	2.7348	2.7348	1.5305	2.1450	2.1450		1.0779	1.0779	1.0911
H16	6.7398	7.4294	5.1576	5.0284	5.3313	4.1703	4.7007	4.3709	2.7532	2.5235	3.0713	2.1603	2.4875	3.0451	1.0779		1.7294	1.7692
H17	6.7398	7.4294	5.1576	5.3313	5.0284	4.1703	4.3709	4.7007	2.7532	3.0713	2.5235	2.1603	3.0451	2.4875	1.0779	1.7294		1.7692
H18	7.3916	8.2321	5.9540	6.1074	6.1074	4.6708	4.8386	4.8386	3.4679	3.7347	3.7347	2.1647	2.4794	2.4794	1.0911	1.7692	1.7692

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	107.822	S1	C3	H5	107.822
S1	C3	C6	114.493	H2	S1	C3	107.147
C3	C6	H7	109.355	C3	C6	H8	109.355
C3	C6	C9	110.287	H4	C3	H5	109.615
H4	C3	C6	108.512	H5	C3	C6	108.512
C6	C9	H10	109.981	C6	C9	H11	109.981
C6	C9	C12	110.394	H7	C6	H8	106.690
H7	C6	C9	110.538	H8	C6	C9	110.538
C9	C12	H13	109.425	C9	C12	H14	109.425
C9	C12	C15	110.545	H10	C9	H11	108.535
H10	C9	C12	108.956	H11	C9	C12	108.956
C12	C15	H16	110.630	C12	C15	H17	110.630
C12	C15	H18	110.197	H13	C12	H14	109.927
H13	C12	C15	108.753	H14	C12	C15	108.753
H16	C15	H17	106.683	H16	C15	H18	109.312
H17	C15	H18	109.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	S	-0.077
2	H	0.088
3	C	-0.424
4	H	0.181
5	H	0.181
6	C	-0.293
7	H	0.163
8	H	0.163
9	C	-0.273
10	H	0.142
11	H	0.142
12	C	-0.273
13	H	0.145
14	H	0.145
15	C	-0.461
16	H	0.150
17	H	0.150
18	H	0.154

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.218	-1.773	0.000
y	-1.773	10.225	0.000
z	0.000	0.000	8.384

<r²> (average value of r²) Å²

<r²>	412.533
(<r²>)^1/2	20.311

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

using model chemistry: B2PLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H12S (1-Pentanethiol)

using model chemistry: B2PLYP/6-31G*

States and conformations

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