CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-231.732788
Energy at 298.15K	-231.744837
HF Energy	-231.396636
Nuclear repulsion energy	227.269010

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3555	3100	2.19
2	A	3552	3097	5.15
3	A	3522	3071	2.93
4	A	3499	3051	3.73
5	A	3404	2968	1.89
6	A	3372	2940	0.05
7	A	1841	1606	0.10
8	A	1743	1520	0.84
9	A	1735	1513	0.82
10	A	1716	1496	0.03
11	A	1619	1411	0.22
12	A	1521	1326	2.89
13	A	1438	1254	0.01
14	A	1388	1210	0.03
15	A	1214	1058	1.01
16	A	1180	1029	0.29
17	A	1129	985	0.27
18	A	1089	950	0.15
19	A	926	808	1.48
20	A	856	747	0.61
21	A	542	473	0.37
22	A	310	271	0.00
23	A	208	181	0.03
24	A	204	178	0.00
25	A	43	37	0.00
26	B	3555	3100	6.17
27	B	3552	3097	1.74
28	B	3516	3066	2.52
29	B	3479	3033	4.95
30	B	3400	2964	6.23
31	B	3372	2940	6.89
32	B	1742	1519	0.34
33	B	1735	1513	1.71
34	B	1707	1488	0.48
35	B	1619	1411	1.65
36	B	1596	1392	1.78
37	B	1487	1297	35.50
38	B	1435	1251	0.35
39	B	1300	1134	0.25
40	B	1217	1061	3.13
41	B	1155	1007	0.00
42	B	1009	880	1.26
43	B	895	781	2.43
44	B	802	699	10.01
45	B	594	518	3.41
46	B	378	330	0.56
47	B	230	201	0.01
48	B	35	31	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40708.6 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 35493.8 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/STO-3G

A	B	C
0.26799	0.04950	0.04704

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.677	0.893
C2	-0.003	-0.677	0.893
C3	-0.003	1.614	-0.331
C4	0.003	-1.614	-0.331
C5	-1.316	2.462	-0.406
C6	1.316	-2.462	-0.406
H7	-0.002	1.192	1.867
H8	0.002	-1.192	1.867
H9	0.111	1.036	-1.266
H10	-0.111	-1.036	-1.266
H11	0.862	2.303	-0.263
H12	-0.862	-2.303	-0.263
H13	-1.283	3.149	-1.269
H14	-2.198	1.809	-0.516
H15	-1.444	3.064	0.511
H16	1.283	-3.149	-1.269
H17	2.198	-1.809	-0.516
H18	1.444	-3.064	0.511

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3538	1.5412	2.5972	2.5715	3.6416	1.1027	2.1080	2.1908	2.7581	2.1716	3.3112	3.5272	2.8475	2.8172	4.5771	3.6021	4.0265
C2	1.3538		2.5972	1.5412	3.6416	2.5715	2.1080	1.1027	2.7581	2.1908	3.3112	2.1716	4.5771	3.6021	4.0265	3.5272	2.8475	2.8172
C3	1.5412	2.5972		3.2280	1.5642	4.2850	2.2386	3.5647	1.1048	2.8125	1.1082	4.0107	2.2080	2.2106	2.2100	5.0223	4.0734	4.9682
C4	2.5972	1.5412	3.2280		4.2850	1.5642	3.5647	2.2386	2.8125	1.1048	4.0107	1.1082	5.0223	4.0734	4.9682	2.2080	2.2106	2.2100
C5	2.5715	3.6416	1.5642	4.2850		5.5833	2.9166	4.5008	2.1929	3.7988	2.1877	4.7892	1.1038	1.1035	1.1035	6.2441	5.5312	6.2441
C6	3.6416	2.5715	4.2850	1.5642	5.5833		4.5008	2.9166	3.7988	2.1929	4.7892	2.1877	6.2441	5.5312	6.2441	1.1038	1.1035	1.1035
H7	1.1027	2.1080	2.2386	3.5647	2.9166	4.5008		2.3842	3.1392	3.8465	2.5529	4.1826	3.9129	3.2986	2.7245	5.5079	4.4182	4.6950
H8	2.1080	1.1027	3.5647	2.2386	4.5008	2.9166	2.3842		3.8465	3.1392	4.1826	2.5529	5.5079	4.4182	4.6950	3.9129	3.2986	2.7245
H9	2.1908	2.7581	1.1048	2.8125	2.1929	3.7988	3.1392	3.8465		2.0849	1.7816	3.6204	2.5316	2.5477	3.1118	4.3466	3.6069	4.6628
H10	2.7581	2.1908	2.8125	1.1048	3.7988	2.1929	3.8465	3.1392	2.0849		3.6204	1.7816	4.3466	3.6069	4.6628	2.5316	2.5477	3.1118
H11	2.1716	3.3112	1.1082	4.0107	2.1877	4.7892	2.5529	4.1826	1.7816	3.6204		4.9183	2.5160	3.1094	2.5476	5.5606	4.3308	5.4536
H12	3.3112	2.1716	4.0107	1.1082	4.7892	2.1877	4.1826	2.5529	3.6204	1.7816	4.9183		5.5606	4.3308	5.4536	2.5160	3.1094	2.5476
H13	3.5272	4.5771	2.2080	5.0223	1.1038	6.2441	3.9129	5.5079	2.5316	4.3466	2.5160	5.5606		1.7892	1.7889	6.8013	6.1045	7.0146
H14	2.8475	3.6021	2.2106	4.0734	1.1035	5.5312	3.2986	4.4182	2.5477	3.6069	3.1094	4.3308	1.7892		1.7881	6.1045	5.6923	6.1685
H15	2.8172	4.0265	2.2100	4.9682	1.1035	6.2441	2.7245	4.6950	3.1118	4.6628	2.5476	5.4536	1.7889	1.7881		7.0146	6.1685	6.7736
H16	4.5771	3.5272	5.0223	2.2080	6.2441	1.1038	5.5079	3.9129	4.3466	2.5316	5.5606	2.5160	6.8013	6.1045	7.0146		1.7892	1.7889
H17	3.6021	2.8475	4.0734	2.2106	5.5312	1.1035	4.4182	3.2986	3.6069	2.5477	4.3308	3.1094	6.1045	5.6923	6.1685	1.7892		1.7881
H18	4.0265	2.8172	4.9682	2.2100	6.2441	1.1035	4.6950	2.7245	4.6628	3.1118	5.4536	2.5476	7.0146	6.1685	6.7736	1.7889	1.7881

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	127.444	C1	C2	H8	117.852
C1	C3	C5	111.804	C1	C3	H9	110.699
C1	C3	H11	109.003	C2	C1	C3	127.444
C2	C1	H7	117.852	C2	C4	C6	111.804
C2	C4	H10	110.699	C2	C4	H12	109.003
C3	C1	H7	114.698	C3	C5	H13	110.515
C3	C5	H14	110.736	C3	C5	H15	110.687
C4	C2	H8	114.698	C4	C6	H16	110.515
C4	C6	H17	110.736	C4	C6	H18	110.687
C5	C3	H9	109.286	C5	C3	H11	108.690
C6	C4	H10	109.286	C6	C4	H12	108.690
H9	C3	H11	107.230	H10	C4	H12	107.230
H13	C5	H14	108.307	H13	C5	H15	108.279
H14	C5	H15	108.227	H16	C6	H17	108.307
H16	C6	H18	108.279	H17	C6	H18	108.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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