CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-235.083227
Energy at 298.15K	-235.095646
HF Energy	-234.194863
Nuclear repulsion energy	232.238794

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 MP2=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3023	61.46
2	A	3230	3019	1.49
3	A	3224	3013	43.87
4	A	3198	2988	3.20
5	A	3128	2923	0.14
6	A	3128	2923	6.99
7	A	1751	1636	0.46
8	A	1570	1467	6.92
9	A	1561	1458	2.69
10	A	1553	1451	0.11
11	A	1461	1366	0.11
12	A	1389	1298	0.28
13	A	1339	1251	0.02
14	A	1309	1223	0.19
15	A	1124	1051	0.74
16	A	1103	1031	0.53
17	A	1052	983	0.32
18	A	1004	939	0.69
19	A	874	817	1.08
20	A	796	744	0.49
21	A	528	493	0.30
22	A	328	306	0.02
23	A	221	206	0.00
24	A	196	183	0.02
25	A	41	38	0.01
26	B	3231	3019	63.08
27	B	3224	3012	1.79
28	B	3211	3000	7.00
29	B	3185	2976	9.02
30	B	3128	2923	58.19
31	B	3125	2920	37.41
32	B	1566	1464	1.87
33	B	1560	1458	6.76
34	B	1536	1435	0.77
35	B	1478	1381	2.90
36	B	1460	1365	2.05
37	B	1371	1281	10.84
38	B	1328	1240	0.08
39	B	1211	1132	0.22
40	B	1131	1056	6.11
41	B	1081	1010	2.01
42	B	941	880	5.01
43	B	831	777	3.28
44	B	775	725	29.57
45	B	568	531	4.76
46	B	367	343	0.75
47	B	252	235	0.03
48	B	41	38	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37472.8 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 35014.6 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 MP2=FULL/6-31G**

A	B	C
0.27086	0.05247	0.04993

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.671	0.880
C2	-0.008	-0.671	0.880
C3	-0.008	1.581	-0.310
C4	0.008	-1.581	-0.310
C5	-1.324	2.351	-0.416
C6	1.324	-2.351	-0.416
H7	0.002	1.173	1.843
H8	-0.002	-1.173	1.843
H9	0.164	1.022	-1.228
H10	-0.164	-1.022	-1.228
H11	0.816	2.293	-0.223
H12	-0.816	-2.293	-0.223
H13	-1.312	3.041	-1.257
H14	-2.157	1.663	-0.549
H15	-1.510	2.926	0.489
H16	1.312	-3.041	-1.257
H17	2.157	-1.663	-0.549
H18	1.510	-2.926	0.489

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3420	1.4984	2.5472	2.5054	3.5417	1.0857	2.0798	2.1432	2.7096	2.1214	3.2680	3.4542	2.7772	2.7464	4.4779	3.4794	3.9177
C2	1.3420		2.5472	1.4984	3.5417	2.5054	2.0798	1.0857	2.7096	2.1432	3.2680	2.1214	4.4779	3.4794	3.9177	3.4542	2.7772	2.7464
C3	1.4984	2.5472		3.1622	1.5285	4.1527	2.1915	3.4954	1.0887	2.7648	1.0923	3.9582	2.1751	2.1637	2.1688	4.8997	3.9072	4.8228
C4	2.5472	1.4984	3.1622		4.1527	1.5285	3.4954	2.1915	2.7648	1.0887	3.9582	1.0923	4.8997	3.9072	4.8228	2.1751	2.1637	2.1688
C5	2.5054	3.5417	1.5285	4.1527		5.3962	2.8723	4.3892	2.1543	3.6581	2.1498	4.6752	1.0887	1.0881	1.0888	6.0608	5.3146	6.0580
C6	3.5417	2.5054	4.1527	1.5285	5.3962		4.3892	2.8723	3.6581	2.1543	4.6752	2.1498	6.0608	5.3146	6.0580	1.0887	1.0881	1.0888
H7	1.0857	2.0798	2.1915	3.4954	2.8723	4.3892		2.3451	3.0793	3.7785	2.4872	4.1166	3.8513	3.2591	2.6820	5.3932	4.2900	4.5724
H8	2.0798	1.0857	3.4954	2.1915	4.3892	2.8723	2.3451		3.7785	3.0793	4.1166	2.4872	5.3932	4.2900	4.5724	3.8513	3.2591	2.6820
H9	2.1432	2.7096	1.0887	2.7648	2.1543	3.6581	3.0793	3.7785		2.0705	1.7464	3.6000	2.5016	2.5020	3.0625	4.2225	3.4119	4.5112
H10	2.7096	2.1432	2.7648	1.0887	3.6581	2.1543	3.7785	3.0793	2.0705		3.6000	1.7464	4.2225	3.4119	4.5112	2.5016	2.5020	3.0625
H11	2.1214	3.2680	1.0923	3.9582	2.1498	4.6752	2.4872	4.1166	1.7464	3.6000		4.8673	2.4819	3.0563	2.5134	5.4561	4.1894	5.3131
H12	3.2680	2.1214	3.9582	1.0923	4.6752	2.1498	4.1166	2.4872	3.6000	1.7464	4.8673		5.4561	4.1894	5.3131	2.4819	3.0563	2.5134
H13	3.4542	4.4779	2.1751	4.8997	1.0887	6.0608	3.8513	5.3932	2.5016	4.2225	2.4819	5.4561		1.7651	1.7618	6.6246	5.8878	6.8285
H14	2.7772	3.4794	2.1637	3.9072	1.0881	5.3146	3.2591	4.2900	2.5020	3.4119	3.0563	4.1894	1.7651		1.7589	5.8878	5.4469	5.9650
H15	2.7464	3.9177	2.1688	4.8228	1.0888	6.0580	2.6820	4.5724	3.0625	4.5112	2.5134	5.3131	1.7618	1.7589		6.8285	5.9650	6.5856
H16	4.4779	3.4542	4.8997	2.1751	6.0608	1.0887	5.3932	3.8513	4.2225	2.5016	5.4561	2.4819	6.6246	5.8878	6.8285		1.7651	1.7618
H17	3.4794	2.7772	3.9072	2.1637	5.3146	1.0881	4.2900	3.2591	3.4119	2.5020	4.1894	3.0563	5.8878	5.4469	5.9650	1.7651		1.7589
H18	3.9177	2.7464	4.8228	2.1688	6.0580	1.0888	4.5724	2.6820	4.5112	3.0625	5.3131	2.5134	6.8285	5.9650	6.5856	1.7618	1.7589

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	127.388	C1	C2	H8	117.510
C1	C3	C5	111.721	C1	C3	H9	110.883
C1	C3	H11	108.930	C2	C1	C3	127.388
C2	C1	H7	117.510	C2	C4	C6	111.721
C2	C4	H10	110.883	C2	C4	H12	108.930
C3	C1	H7	115.075	C3	C5	H13	111.310
C3	C5	H14	110.430	C3	C5	H15	110.796
C4	C2	H8	115.075	C4	C6	H16	111.310
C4	C6	H17	110.430	C4	C6	H18	110.796
C5	C3	H9	109.655	C5	C3	H11	109.092
C6	C4	H10	109.655	C6	C4	H12	109.092
H9	C3	H11	106.399	H10	C4	H12	106.399
H13	C5	H14	108.371	H13	C5	H15	108.014
H14	C5	H15	107.800	H16	C6	H17	108.371
H16	C6	H18	108.014	H17	C6	H18	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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