CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-235.028683
Energy at 298.15K	-235.041036
HF Energy	-234.174885
Nuclear repulsion energy	230.252411

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3012	62.23
2	A	3143	2993	5.45
3	A	3138	2989	65.86
4	A	3121	2972	0.00
5	A	3062	2916	0.58
6	A	3053	2908	4.19
7	A	1768	1683	0.32
8	A	1561	1486	8.52
9	A	1548	1474	2.94
10	A	1544	1471	0.19
11	A	1462	1392	0.08
12	A	1392	1326	0.24
13	A	1338	1274	0.04
14	A	1311	1248	0.26
15	A	1122	1068	0.50
16	A	1104	1051	0.92
17	A	1049	999	0.37
18	A	999	951	0.76
19	A	867	825	1.16
20	A	795	757	0.66
21	A	518	493	0.26
22	A	318	303	0.00
23	A	213	203	0.00
24	A	200	190	0.03
25	A	42	40	0.01
26	B	3143	2993	84.18
27	B	3139	2989	3.28
28	B	3134	2985	1.67
29	B	3104	2956	7.67
30	B	3061	2915	59.00
31	B	3051	2906	50.26
32	B	1555	1481	2.79
33	B	1548	1474	7.16
34	B	1537	1463	0.82
35	B	1480	1409	2.87
36	B	1461	1391	3.28
37	B	1373	1307	10.54
38	B	1319	1256	0.11
39	B	1209	1152	0.16
40	B	1128	1074	6.47
41	B	1074	1022	1.80
42	B	936	892	4.97
43	B	829	790	3.65
44	B	769	732	29.43
45	B	570	543	5.17
46	B	369	351	0.82
47	B	244	232	0.03
48	B	41	39	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36950.0 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35187.5 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 QCISD/6-31G*

A	B	C
0.28472	0.05028	0.04796

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.671	0.854
C2	-0.006	-0.671	0.854
C3	-0.006	1.600	-0.333
C4	0.006	-1.600	-0.333
C5	-1.278	2.458	-0.376
C6	1.278	-2.458	-0.376
H7	0.001	1.176	1.825
H8	-0.001	-1.176	1.825
H9	0.093	1.040	-1.270
H10	-0.093	-1.040	-1.270
H11	0.872	2.262	-0.275
H12	-0.872	-2.262	-0.275
H13	-1.255	3.159	-1.220
H14	-2.168	1.825	-0.478
H15	-1.388	3.043	0.546
H16	1.255	-3.159	-1.220
H17	2.168	-1.825	-0.478
H18	1.388	-3.043	0.546

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3429	1.5074	2.5632	2.5203	3.5950	1.0937	2.0867	2.1582	2.7299	2.1345	3.2635	3.4756	2.7981	2.7680	4.5315	3.5611	3.9755
C2	1.3429		2.5632	1.5074	3.5950	2.5203	2.0867	1.0937	2.7299	2.1582	3.2635	2.1345	4.5315	3.5611	3.9755	3.4756	2.7981	2.7680
C3	1.5074	2.5632		3.2004	1.5348	4.2563	2.1991	3.5160	1.0966	2.8029	1.1010	3.9586	2.1858	2.1785	2.1830	5.0023	4.0587	4.9271
C4	2.5632	1.5074	3.2004		4.2563	1.5348	3.5160	2.1991	2.8029	1.0966	3.9586	1.1010	5.0023	4.0587	4.9271	2.1858	2.1785	2.1830
C5	2.5203	3.5950	1.5348	4.2563		5.5402	2.8501	4.4358	2.1654	3.7996	2.1615	4.7381	1.0974	1.0970	1.0978	6.2187	5.4973	6.1820
C6	3.5950	2.5203	4.2563	1.5348	5.5402		4.4358	2.8501	3.7996	2.1654	4.7381	2.1615	6.2187	5.4973	6.1820	1.0974	1.0970	1.0978
H7	1.0937	2.0867	2.1991	3.5160	2.8501	4.4358		2.3515	3.0996	3.8076	2.5195	4.1219	3.8449	3.2296	2.6556	5.4435	4.3590	4.6215
H8	2.0867	1.0937	3.5160	2.1991	4.4358	2.8501	2.3515		3.8076	3.0996	4.1219	2.5195	5.4435	4.3590	4.6215	3.8449	3.2296	2.6556
H9	2.1582	2.7299	1.0966	2.8029	2.1654	3.7996	3.0996	3.8076		2.0879	1.7584	3.5810	2.5118	2.5204	3.0831	4.3566	3.6245	4.6528
H10	2.7299	2.1582	2.8029	1.0966	3.7996	2.1654	3.8076	3.0996	2.0879		3.5810	1.7584	4.3566	3.6245	4.6528	2.5118	2.5204	3.0831
H11	2.1345	3.2635	1.1010	3.9586	2.1615	4.7381	2.5195	4.1219	1.7584	3.5810		4.8486	2.4950	3.0781	2.5284	5.5155	4.2916	5.3930
H12	3.2635	2.1345	3.9586	1.1010	4.7381	2.1615	4.1219	2.5195	3.5810	1.7584	4.8486		5.5155	4.2916	5.3930	2.4950	3.0781	2.5284
H13	3.4756	4.5315	2.1858	5.0023	1.0974	6.2187	3.8449	5.4435	2.5118	4.3566	2.4950	5.5155		1.7782	1.7751	6.7977	6.0908	6.9691
H14	2.7981	3.5611	2.1785	4.0587	1.0970	5.4973	3.2296	4.3590	2.5204	3.6245	3.0781	4.2916	1.7782		1.7730	6.0908	5.6667	6.1145
H15	2.7680	3.9755	2.1830	4.9271	1.0978	6.1820	2.6556	4.6215	3.0831	4.6528	2.5284	5.3930	1.7751	1.7730		6.9691	6.1145	6.6895
H16	4.5315	3.4756	5.0023	2.1858	6.2187	1.0974	5.4435	3.8449	4.3566	2.5118	5.5155	2.4950	6.7977	6.0908	6.9691		1.7782	1.7751
H17	3.5611	2.7981	4.0587	2.1785	5.4973	1.0970	4.3590	3.2296	3.6245	2.5204	4.2916	3.0781	6.0908	5.6667	6.1145	1.7782		1.7730
H18	3.9755	2.7680	4.9271	2.1830	6.1820	1.0978	4.6215	2.6556	4.6528	3.0831	5.3930	2.5284	6.9691	6.1145	6.6895	1.7751	1.7730

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.028	C1	C2	H8	117.455
C1	C3	C5	111.873	C1	C3	H9	110.964
C1	C3	H11	108.836	C2	C1	C3	128.028
C2	C1	H7	117.455	C2	C4	C6	111.873
C2	C4	H10	110.964	C2	C4	H12	108.836
C3	C1	H7	114.503	C3	C5	H13	111.189
C3	C5	H14	110.638	C3	C5	H15	110.943
C4	C2	H8	114.503	C4	C6	H16	111.189
C4	C6	H17	110.638	C4	C6	H18	110.943
C5	C3	H9	109.630	C5	C3	H11	109.069
C6	C4	H10	109.630	C6	C4	H12	109.069
H9	C3	H11	106.292	H10	C4	H12	106.292
H13	C5	H14	108.261	H13	C5	H15	107.917
H14	C5	H15	107.764	H16	C6	H17	108.261
H16	C6	H18	107.917	H17	C6	H18	107.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: QCISD/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
	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 ((Z)-hex-3-ene)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)