CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.892217
Energy at 298.15K	-235.904504
HF Energy	-235.892217
Nuclear repulsion energy	227.137795

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 TPSSh/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3113	24.04
2	A	3131	3029	6.46
3	A	3120	3018	32.80
4	A	3093	2992	51.25
5	A	3087	2986	79.70
6	A	3062	2962	51.62
7	A	3044	2944	3.73
8	A	3029	2930	9.01
9	A	3017	2919	48.87
10	A	3011	2913	66.82
11	A	3003	2905	2.11
12	A	2992	2894	16.84
13	A	1700	1644	18.14
14	A	1500	1451	4.72
15	A	1490	1441	5.37
16	A	1487	1439	1.14
17	A	1478	1430	0.60
18	A	1472	1424	2.51
19	A	1450	1403	0.69
20	A	1399	1354	1.29
21	A	1380	1335	0.67
22	A	1337	1293	0.78
23	A	1323	1280	0.73
24	A	1314	1271	0.05
25	A	1298	1255	0.43
26	A	1250	1210	5.37
27	A	1236	1196	0.04
28	A	1189	1150	0.25
29	A	1116	1079	2.13
30	A	1067	1032	0.14
31	A	1040	1006	8.41
32	A	1025	991	3.65
33	A	1018	985	10.17
34	A	946	915	36.79
35	A	935	904	3.54
36	A	912	882	1.58
37	A	897	867	0.96
38	A	782	757	0.99
39	A	721	697	2.19
40	A	643	622	11.21
41	A	445	430	1.36
42	A	351	340	0.07
43	A	344	332	0.56
44	A	240	233	0.00
45	A	170	165	0.04
46	A	119	115	0.06
47	A	87	84	0.03
48	A	71	69	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36020.3 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 34842.4 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 TPSSh/aug-cc-pVDZ

A	B	C
0.45093	0.04125	0.04050

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.093	-0.162	-0.439
C2	2.039	-0.215	0.385
C3	0.773	0.582	0.231
C4	-0.475	-0.305	0.079
C5	-1.774	0.503	-0.023
C6	-3.017	-0.380	-0.171
H7	3.107	0.498	-1.309
H8	3.981	-0.774	-0.271
H9	2.074	-0.896	1.244
H10	0.640	1.223	1.121
H11	0.862	1.253	-0.637
H12	-0.360	-0.936	-0.817
H13	-0.540	-0.993	0.939
H14	-1.878	1.136	0.873
H15	-1.708	1.190	-0.883
H16	-3.930	0.228	-0.243
H17	-2.954	-1.003	-1.077
H18	-3.128	-1.054	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3394	2.5270	3.6089	4.9303	6.1201	1.0928	1.0908	2.0995	3.2203	2.6505	3.5595	3.9730	5.3028	5.0075	7.0368	6.1391	6.3858
C2	1.3394		1.5035	2.5342	3.9013	5.0888	2.1259	2.1251	1.0960	2.1370	2.1420	2.7784	2.7491	4.1717	4.1971	6.0178	5.2618	5.2433
C3	2.5270	1.5035		1.5394	2.5615	3.9312	2.7970	3.5187	2.2134	1.1042	1.1012	2.1656	2.1688	2.7834	2.7866	4.7403	4.2566	4.2556
C4	3.6089	2.5342	1.5394		1.5329	2.5549	3.9245	4.4948	2.8642	2.1597	2.1746	1.1019	1.1028	2.1620	2.1625	3.5101	2.8226	2.8237
C5	4.9303	3.9013	2.5615	1.5329		1.5316	5.0473	5.9004	4.2856	2.7667	2.8085	2.1680	2.1646	1.1023	1.1021	2.1842	2.1837	2.1836
C6	6.1201	5.0888	3.9312	2.5549	1.5316		6.2900	7.0099	5.3087	4.1966	4.2342	2.7900	2.7829	2.1648	2.1644	1.0994	1.1005	1.1006
H7	1.0928	2.1259	2.7970	3.9245	5.0473	6.2900		1.8599	3.0865	3.5373	2.4621	3.7842	4.5353	5.4784	4.8822	7.1218	6.2484	6.7293
H8	1.0908	2.1251	3.5187	4.4948	5.9004	7.0099	1.8599		2.4391	4.1339	3.7384	4.3786	4.6850	6.2678	6.0490	7.9742	6.9859	7.1796
H9	2.0995	1.0960	2.2134	2.8642	4.2856	5.3087	3.0865	2.4391		2.5611	3.1025	3.1894	2.6327	4.4586	4.8132	6.2861	5.5387	5.2333
H10	3.2203	2.1370	1.1042	2.1597	2.7667	4.1966	3.5373	4.1339	2.5611		1.7719	3.0688	2.5166	2.5314	3.0861	4.8715	4.7644	4.4234
H11	2.6505	2.1420	1.1012	2.1746	2.8085	4.2342	2.4621	3.7384	3.1025	1.7719		2.5141	3.0808	3.1303	2.5816	4.9157	4.4547	4.7966
H12	3.5595	2.7784	2.1656	1.1019	2.1680	2.7900	3.7842	4.3786	3.1894	3.0688	2.5141		1.7656	3.0746	2.5179	3.7983	2.6079	3.1543
H13	3.9730	2.7491	2.1688	1.1028	2.1646	2.7829	4.5353	4.6850	2.6327	2.5166	3.0808	1.7656		2.5152	3.0730	3.7922	3.1453	2.6009
H14	5.3028	4.1717	2.7834	2.1620	1.1023	2.1648	5.4784	6.2678	4.4586	2.5314	3.1303	3.0746	2.5152		1.7646	2.5061	3.0876	2.5283
H15	5.0075	4.1971	2.7866	2.1625	1.1021	2.1644	4.8822	6.0490	4.8132	3.0861	2.5816	2.5179	3.0730	1.7646		2.5043	2.5295	3.0871
H16	7.0368	6.0178	4.7403	3.5101	2.1842	1.0994	7.1218	7.9742	6.2861	4.8715	4.9157	3.7983	3.7922	2.5061	2.5043		1.7780	1.7780
H17	6.1391	5.2618	4.2566	2.8226	2.1837	1.1005	6.2484	6.9859	5.5387	4.7644	4.4547	2.6079	3.1453	3.0876	2.5295	1.7780		1.7776
H18	6.3858	5.2433	4.2556	2.8237	2.1836	1.1006	6.7293	7.1796	5.2333	4.4234	4.7966	3.1543	2.6009	2.5283	3.0871	1.7780	1.7776

picture of hex-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.369	C1	C2	H9	118.768
C2	C1	H7	121.550	C2	C1	H8	121.634
C2	C3	C4	112.773	C2	C3	H10	109.103
C2	C3	H11	109.672	C3	C2	H9	115.861
C3	C4	C5	112.966	C3	C4	H12	109.028
C3	C4	H13	109.221	C4	C3	H10	108.434
C4	C3	H11	109.762	C4	C5	C6	112.961
C4	C5	H14	109.166	C4	C5	H15	109.218
C5	C4	H12	109.654	C5	C4	H13	109.339
C5	C6	H16	111.167	C5	C6	H17	111.063
C5	C6	H18	111.047	C6	C5	H14	109.474
C6	C5	H15	109.451	H7	C1	H8	116.816
H10	C3	H11	106.916	H12	C4	H13	106.421
H14	C5	H15	106.356	H16	C6	H17	107.842
H16	C6	H18	107.839	H17	C6	H18	107.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.332
2	C	1.388
3	C	0.591
4	C	0.188
5	C	0.664
6	C	0.448
7	H	-0.435
8	H	-0.409
9	H	-0.601
10	H	-0.219
11	H	-0.338
12	H	-0.296
13	H	-0.331
14	H	-0.281
15	H	-0.298
16	H	-0.142
17	H	-0.126
18	H	-0.136

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

	x	y	z	Total
	-0.458	0.112	0.110	0.484
CHELPG
AIM
ESP

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	15.098	-0.147	-0.846
y	-0.147	10.257	-0.148
z	-0.846	-0.148	10.289

<r²> (average value of r²) Å²

<r²>	287.324
(<r²>)^1/2	16.951

All results from a given calculation for C₆H₁₂ (hex-1-ene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12 (hex-1-ene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ (hex-1-ene)