CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-235.156071
Energy at 298.15K	-235.168558
HF Energy	-234.199097
Nuclear repulsion energy	228.399736

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3103	19.11
2	A	3241	3020	4.65
3	A	3229	3008	24.79
4	A	3207	2988	39.93
5	A	3203	2984	57.17
6	A	3171	2954	56.90
7	A	3154	2938	0.83
8	A	3140	2926	2.23
9	A	3121	2908	33.20
10	A	3115	2902	74.23
11	A	3106	2894	10.36
12	A	3102	2890	4.38
13	A	1760	1639	9.62
14	A	1563	1456	6.28
15	A	1553	1446	6.93
16	A	1552	1445	1.52
17	A	1544	1438	0.80
18	A	1539	1434	1.94
19	A	1506	1403	0.82
20	A	1471	1371	2.99
21	A	1459	1359	0.36
22	A	1401	1305	0.26
23	A	1366	1273	0.75
24	A	1355	1263	0.11
25	A	1348	1256	0.53
26	A	1308	1218	2.78
27	A	1287	1199	0.14
28	A	1236	1151	0.23
29	A	1162	1082	2.22
30	A	1112	1036	0.20
31	A	1078	1004	3.65
32	A	1066	993	1.69
33	A	1036	965	20.39
34	A	970	904	0.61
35	A	952	887	0.77
36	A	939	875	44.46
37	A	932	868	1.50
38	A	819	763	0.83
39	A	749	697	1.42
40	A	657	612	12.27
41	A	466	434	0.88
42	A	366	341	0.14
43	A	364	339	0.58
44	A	250	233	0.00
45	A	178	166	0.06
46	A	129	121	0.07
47	A	93	86	0.02
48	A	76	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37380.7 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 34823.9 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 MP3=FULL/6-31+G**

A	B	C
0.44709	0.04179	0.04105

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.063	-0.190	-0.449
C2	2.033	-0.195	0.403
C3	0.771	0.597	0.218
C4	-0.470	-0.293	0.104
C5	-1.765	0.501	-0.047
C6	-2.997	-0.394	-0.162
H7	3.052	0.416	-1.344
H8	3.945	-0.788	-0.274
H9	2.084	-0.819	1.289
H10	0.639	1.277	1.065
H11	0.860	1.218	-0.676
H12	-0.350	-0.961	-0.752
H13	-0.540	-0.932	0.988
H14	-1.877	1.169	0.809
H15	-1.692	1.139	-0.931
H16	-3.906	0.195	-0.271
H17	-2.918	-1.052	-1.027
H18	-3.105	-1.019	0.723

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3364	2.5143	3.5781	4.8946	6.0707	1.0813	1.0795	2.0912	3.2123	2.6250	3.5129	3.9495	5.2761	4.9616	6.9827	6.0705	6.3334
C2	1.3364		1.5020	2.5234	3.8882	5.0660	2.1120	2.1132	1.0848	2.1323	2.1298	2.7576	2.7401	4.1613	4.1760	5.9905	5.2242	5.2142
C3	2.5143	1.5020		1.5318	2.5518	3.9144	2.7704	3.4986	2.2081	1.0935	1.0917	2.1514	2.1562	2.7723	2.7713	4.7197	4.2278	4.2297
C4	3.5781	2.5234	1.5318		1.5269	2.5427	3.8732	4.4593	2.8641	2.1496	2.1587	1.0924	1.0933	2.1486	2.1481	3.4907	2.8005	2.8024
C5	4.8946	3.8882	2.5518	1.5269		1.5265	4.9893	5.8589	4.2828	2.7608	2.7930	2.1537	2.1511	1.0922	1.0921	2.1741	2.1676	2.1677
C6	6.0707	5.0660	3.9144	2.5427	1.5265		6.2159	6.9545	5.3008	4.1856	4.2114	2.7706	2.7660	2.1545	2.1542	1.0885	1.0895	1.0895
H7	1.0813	2.1120	2.7704	3.8732	4.9893	6.2159		1.8419	3.0646	3.5159	2.4277	3.7175	4.4894	5.4307	4.8165	7.0437	6.1554	6.6512
H8	1.0795	2.1132	3.4986	4.4593	5.8589	6.9545	1.8419		2.4308	4.1213	3.7020	4.3257	4.6618	6.2372	5.9940	7.9130	6.9093	7.1246
H9	2.0912	1.0848	2.2081	2.8641	4.2828	5.3008	3.0646	2.4308		2.5551	3.0830	3.1796	2.6430	4.4574	4.7976	6.2720	5.5162	5.2233
H10	3.2123	2.1323	1.0935	2.1496	2.7608	4.1856	3.5159	4.1213	2.5551		1.7554	3.0482	2.5049	2.5314	3.0723	4.8598	4.7382	4.4055
H11	2.6250	2.1298	1.0917	2.1587	2.7930	4.2114	2.4277	3.7020	3.0830	1.7554		2.4939	3.0576	3.1139	2.5662	4.8915	4.4210	4.7626
H12	3.5129	2.7576	2.1514	1.0924	2.1537	2.7706	3.7175	4.3257	3.1796	3.0482	2.4939		1.7513	3.0512	2.4987	3.7702	2.5837	3.1259
H13	3.9495	2.7401	2.1562	1.0933	2.1511	2.7660	4.4894	4.6618	2.6430	2.5049	3.0576	1.7513		2.4969	3.0493	3.7666	3.1191	2.5804
H14	5.2761	4.1613	2.7723	2.1486	1.0922	2.1545	5.4307	6.2372	4.4574	2.5314	3.1139	3.0512	2.4969		1.7501	2.4970	3.0641	2.5111
H15	4.9616	4.1760	2.7713	2.1481	1.0921	2.1542	4.8165	5.9940	4.7976	3.0723	2.5662	2.4987	3.0493	1.7501		2.4955	2.5117	3.0639
H16	6.9827	5.9905	4.7197	3.4907	2.1741	1.0885	7.0437	7.9130	6.2720	4.8598	4.8915	3.7702	3.7666	2.4970	2.4955		1.7617	1.7616
H17	6.0705	5.2242	4.2278	2.8005	2.1676	1.0895	6.1554	6.9093	5.5162	4.7382	4.4210	2.5837	3.1191	3.0641	2.5117	1.7617		1.7605
H18	6.3334	5.2142	4.2297	2.8024	2.1677	1.0895	6.6512	7.1246	5.2233	4.4055	4.7626	3.1259	2.5804	2.5111	3.0639	1.7616	1.7605

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	124.601	C1	C2	H9	119.107
C2	C1	H7	121.394	C2	C1	H8	121.657
C2	C3	C4	112.555	C2	C3	H10	109.472
C2	C3	H11	109.378	C3	C2	H9	116.284
C3	C4	C5	113.082	C3	C4	H12	108.981
C3	C4	H13	109.307	C4	C3	H10	108.782
C4	C3	H11	109.599	C4	C5	C6	112.765
C4	C5	H14	109.118	C4	C5	H15	109.082
C5	C4	H12	109.508	C5	C4	H13	109.248
C5	C6	H16	111.383	C5	C6	H17	110.802
C5	C6	H18	110.803	C6	C5	H14	109.606
C6	C5	H15	109.581	H7	C1	H8	116.949
H10	C3	H11	106.892	H12	C4	H13	106.502
H14	C5	H15	106.492	H16	C6	H17	107.966
H16	C6	H18	107.956	H17	C6	H18	107.788

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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