CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.011098
Energy at 298.15K	-235.023574
HF Energy	-234.174455
Nuclear repulsion energy	227.909056

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3086	19.16
2	A	3206	3009	4.53
3	A	3190	2994	23.63
4	A	3176	2981	34.67
5	A	3173	2978	48.46
6	A	3139	2946	53.15
7	A	3121	2929	0.50
8	A	3109	2919	3.46
9	A	3096	2906	29.14
10	A	3087	2898	58.15
11	A	3079	2890	5.46
12	A	3073	2885	8.27
13	A	1767	1659	5.51
14	A	1573	1477	5.85
15	A	1561	1465	0.89
16	A	1560	1464	6.95
17	A	1553	1457	0.78
18	A	1547	1452	1.79
19	A	1504	1411	1.19
20	A	1476	1385	3.14
21	A	1461	1371	0.41
22	A	1403	1316	0.41
23	A	1372	1288	0.60
24	A	1359	1276	0.17
25	A	1354	1271	0.69
26	A	1308	1227	1.91
27	A	1292	1212	0.09
28	A	1240	1164	0.31
29	A	1164	1093	2.46
30	A	1113	1045	0.18
31	A	1084	1017	3.86
32	A	1069	1003	1.30
33	A	1037	973	15.04
34	A	973	913	0.94
35	A	955	896	0.92
36	A	937	879	35.24
37	A	935	877	4.43
38	A	822	771	0.69
39	A	751	705	2.86
40	A	658	617	9.21
41	A	468	439	0.92
42	A	367	345	0.12
43	A	366	344	0.38
44	A	255	239	0.00
45	A	180	169	0.02
46	A	131	123	0.05
47	A	94	89	0.01
48	A	76	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37248.7 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34961.6 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 MP3/6-31G*

A	B	C
0.44494	0.04168	0.04094

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.066	-0.188	-0.449
C2	2.037	-0.197	0.401
C3	0.771	0.597	0.221
C4	-0.470	-0.296	0.104
C5	-1.767	0.501	-0.045
C6	-3.001	-0.392	-0.165
H7	3.059	0.425	-1.347
H8	3.955	-0.788	-0.279
H9	2.084	-0.828	1.289
H10	0.640	1.280	1.072
H11	0.859	1.225	-0.675
H12	-0.350	-0.967	-0.757
H13	-0.540	-0.942	0.991
H14	-1.879	1.171	0.818
H15	-1.693	1.148	-0.929
H16	-3.915	0.201	-0.271
H17	-2.924	-1.050	-1.037
H18	-3.113	-1.026	0.722

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3349	2.5159	3.5814	4.8987	6.0777	1.0874	1.0857	2.0964	3.2173	2.6305	3.5171	3.9558	5.2827	4.9660	6.9943	6.0801	6.3443
C2	1.3349		1.5041	2.5266	3.8926	5.0734	2.1182	2.1195	1.0909	2.1398	2.1367	2.7617	2.7467	4.1686	4.1812	6.0025	5.2345	5.2254
C3	2.5159	1.5041		1.5340	2.5540	3.9193	2.7785	3.5074	2.2123	1.0994	1.0976	2.1578	2.1637	2.7771	2.7742	4.7287	4.2364	4.2391
C4	3.5814	2.5266	1.5340		1.5292	2.5469	3.8839	4.4693	2.8655	2.1573	2.1652	1.0979	1.0989	2.1556	2.1553	3.5003	2.8087	2.8097
C5	4.8987	3.8926	2.5540	1.5292		1.5286	4.9993	5.8701	4.2864	2.7656	2.7957	2.1611	2.1583	1.0979	1.0979	2.1806	2.1747	2.1748
C6	6.0777	5.0734	3.9193	2.5469	1.5286		6.2286	6.9687	5.3068	4.1938	4.2163	2.7771	2.7737	2.1610	2.1606	1.0946	1.0953	1.0954
H7	1.0874	2.1182	2.7785	3.8839	4.9993	6.2286		1.8476	3.0774	3.5260	2.4356	3.7290	4.5044	5.4433	4.8246	7.0602	6.1697	6.6690
H8	1.0857	2.1195	3.5074	4.4693	5.8701	6.9687	1.8476		2.4417	4.1335	3.7141	4.3349	4.6740	6.2513	6.0055	7.9320	6.9254	7.1422
H9	2.0964	1.0909	2.2123	2.8655	4.2864	5.3068	3.0774	2.4417		2.5639	3.0942	3.1819	2.6435	4.4637	4.8046	6.2831	5.5257	5.2309
H10	3.2173	2.1398	1.0994	2.1573	2.7656	4.1938	3.5260	4.1335	2.5639		1.7619	3.0612	2.5171	2.5346	3.0764	4.8702	4.7517	4.4185
H11	2.6305	2.1367	1.0976	2.1652	2.7957	4.2163	2.4356	3.7141	3.0942	1.7619		2.5040	3.0705	3.1190	2.5652	4.8990	4.4286	4.7738
H12	3.5171	2.7617	2.1578	1.0979	2.1611	2.7771	3.7290	4.3349	3.1819	3.0612	2.5040		1.7578	3.0642	2.5109	3.7830	2.5906	3.1342
H13	3.9558	2.7467	2.1637	1.0989	2.1583	2.7737	4.5044	4.6740	2.6435	2.5171	3.0705	1.7578		2.5075	3.0624	3.7797	3.1310	2.5875
H14	5.2827	4.1686	2.7771	2.1556	1.0979	2.1610	5.4433	6.2513	4.4637	2.5346	3.1190	3.0642	2.5075		1.7566	2.5043	3.0767	2.5216
H15	4.9660	4.1812	2.7742	2.1553	1.0979	2.1606	4.8246	6.0055	4.8046	3.0764	2.5652	2.5109	3.0624	1.7566		2.5034	2.5213	3.0765
H16	6.9943	6.0025	4.7287	3.5003	2.1806	1.0946	7.0602	7.9320	6.2831	4.8702	4.8990	3.7830	3.7797	2.5043	2.5034		1.7706	1.7706
H17	6.0801	5.2345	4.2364	2.8087	2.1747	1.0953	6.1697	6.9254	5.5257	4.7517	4.4286	2.5906	3.1310	3.0767	2.5213	1.7706		1.7693
H18	6.3443	5.2254	4.2391	2.8097	2.1748	1.0954	6.6690	7.1422	5.2309	4.4185	4.7738	3.1342	2.5875	2.5216	3.0765	1.7706	1.7693

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	124.683	C1	C2	H9	119.246
C2	C1	H7	121.627	C2	C1	H8	121.896
C2	C3	C4	112.525	C2	C3	H10	109.568
C2	C3	H11	109.431	C3	C2	H9	116.063
C3	C4	C5	112.970	C3	C4	H12	109.015
C3	C4	H13	109.413	C4	C3	H10	108.890
C4	C3	H11	109.614	C4	C5	C6	112.803
C4	C5	H14	109.174	C4	C5	H15	109.153
C5	C4	H12	109.604	C5	C4	H13	109.326
C5	C6	H16	111.393	C5	C6	H17	110.870
C5	C6	H18	110.877	C6	C5	H14	109.639
C6	C5	H15	109.605	H7	C1	H8	116.476
H10	C3	H11	106.638	H12	C4	H13	106.293
H14	C5	H15	106.254	H16	C6	H17	107.913
H16	C6	H18	107.905	H17	C6	H18	107.734

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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 (hex-1-ene)

using model chemistry: MP3/6-31G*

States and conformations

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