CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-235.027541
Energy at 298.15K	-235.039982
HF Energy	-234.173795
Nuclear repulsion energy	227.530843

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	3251	3096	21.70
2	A	3172	3021	5.59
3	A	3154	3004	26.49
4	A	3135	2986	39.16
5	A	3132	2983	55.49
6	A	3099	2952	55.20
7	A	3081	2934	0.78
8	A	3070	2924	3.94
9	A	3059	2913	29.90
10	A	3049	2904	66.28
11	A	3041	2896	4.37
12	A	3037	2892	8.50
13	A	1743	1660	6.04
14	A	1562	1488	4.88
15	A	1550	1476	0.76
16	A	1549	1476	6.31
17	A	1542	1469	0.70
18	A	1537	1464	1.65
19	A	1493	1422	1.03
20	A	1467	1397	2.59
21	A	1452	1383	0.48
22	A	1395	1328	0.38
23	A	1364	1299	0.50
24	A	1350	1286	0.11
25	A	1345	1281	0.69
26	A	1302	1240	2.43
27	A	1284	1223	0.07
28	A	1232	1174	0.27
29	A	1158	1103	2.23
30	A	1106	1053	0.19
31	A	1077	1026	3.53
32	A	1062	1011	1.14
33	A	1026	977	14.40
34	A	966	920	0.87
35	A	949	904	0.78
36	A	929	885	28.25
37	A	928	884	9.47
38	A	817	778	0.63
39	A	747	711	2.54
40	A	652	621	8.59
41	A	465	443	0.88
42	A	365	348	0.19
43	A	364	346	0.28
44	A	254	242	0.00
45	A	178	170	0.02
46	A	130	124	0.04
47	A	94	90	0.01
48	A	75	71	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36896.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35136.2 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
0.44480	0.04153	0.04079

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.075	-0.182	-0.448
C2	2.037	-0.203	0.398
C3	0.771	0.594	0.225
C4	-0.472	-0.297	0.101
C5	-1.770	0.502	-0.040
C6	-3.006	-0.390	-0.168
H7	3.074	0.445	-1.340
H8	3.965	-0.786	-0.281
H9	2.081	-0.848	1.279
H10	0.641	1.270	1.086
H11	0.859	1.233	-0.666
H12	-0.352	-0.962	-0.768
H13	-0.542	-0.953	0.983
H14	-1.882	1.166	0.830
H15	-1.696	1.159	-0.920
H16	-3.922	0.205	-0.269
H17	-2.929	-1.042	-1.049
H18	-3.118	-1.034	0.714

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3391	2.5226	3.5916	4.9101	6.0911	1.0898	1.0882	2.1013	3.2224	2.6387	3.5297	3.9659	5.2939	4.9787	7.0100	6.0959	6.3587
C2	1.3391		1.5057	2.5289	3.8964	5.0782	2.1241	2.1252	1.0935	2.1426	2.1406	2.7651	2.7494	4.1739	4.1869	6.0100	5.2408	5.2314
C3	2.5226	1.5057		1.5349	2.5565	3.9229	2.7877	3.5156	2.2152	1.1020	1.1002	2.1609	2.1662	2.7809	2.7783	4.7348	4.2419	4.2444
C4	3.5916	2.5289	1.5349		1.5304	2.5493	3.8985	4.4804	2.8658	2.1601	2.1683	1.1006	1.1016	2.1590	2.1587	3.5053	2.8131	2.8140
C5	4.9101	3.8964	2.5565	1.5304		1.5298	5.0150	5.8825	4.2888	2.7695	2.7992	2.1640	2.1612	1.1006	1.1006	2.1843	2.1784	2.1785
C6	6.0911	5.0782	3.9229	2.5493	1.5298		6.2473	6.9828	5.3085	4.1987	4.2212	2.7800	2.7768	2.1639	2.1635	1.0973	1.0980	1.0981
H7	1.0898	2.1241	2.7877	3.8985	5.0150	6.2473		1.8519	3.0847	3.5326	2.4456	3.7472	4.5191	5.4578	4.8412	7.0810	6.1914	6.6889
H8	1.0882	2.1252	3.5156	4.4804	5.8825	6.9828	1.8519		2.4467	4.1401	3.7246	4.3482	4.6840	6.2635	6.0199	7.9488	6.9419	7.1568
H9	2.1013	1.0935	2.2152	2.8658	4.2888	5.3085	3.0847	2.4467		2.5688	3.1001	3.1821	2.6421	4.4684	4.8098	6.2881	5.5284	5.2329
H10	3.2224	2.1426	1.1020	2.1601	2.7695	4.1987	3.5326	4.1401	2.5688		1.7653	3.0668	2.5205	2.5382	3.0821	4.8773	4.7592	4.4246
H11	2.6387	2.1406	1.1002	2.1683	2.7992	4.2212	2.4456	3.7246	3.1001	1.7653		2.5091	3.0759	3.1233	2.5687	4.9059	4.4355	4.7812
H12	3.5297	2.7651	2.1609	1.1006	2.1640	2.7800	3.7472	4.3482	3.1821	3.0668	2.5091		1.7615	3.0700	2.5153	3.7887	2.5938	3.1389
H13	3.9659	2.7494	2.1662	1.1016	2.1612	2.7768	4.5191	4.6840	2.6421	2.5205	3.0759	1.7615		2.5118	3.0681	3.7854	3.1361	2.5909
H14	5.2939	4.1739	2.7809	2.1590	1.1006	2.1639	5.4578	6.2635	4.4684	2.5382	3.1233	3.0700	2.5118		1.7603	2.5082	3.0827	2.5262
H15	4.9787	4.1869	2.7783	2.1587	1.1006	2.1635	4.8412	6.0199	4.8098	3.0821	2.5687	2.5153	3.0681	1.7603		2.5074	2.5259	3.0825
H16	7.0100	6.0100	4.7348	3.5053	2.1843	1.0973	7.0810	7.9488	6.2881	4.8773	4.9059	3.7887	3.7854	2.5082	2.5074		1.7744	1.7743
H17	6.0959	5.2408	4.2419	2.8131	2.1784	1.0980	6.1914	6.9419	5.5284	4.7592	4.4355	2.5938	3.1361	3.0827	2.5259	1.7744		1.7732
H18	6.3587	5.2314	4.2444	2.8140	2.1785	1.0981	6.6889	7.1568	5.2329	4.4246	4.7812	3.1389	2.5909	2.5262	3.0825	1.7743	1.7732

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	124.823	C1	C2	H9	119.156
C2	C1	H7	121.639	C2	C1	H8	121.878
C2	C3	C4	112.544	C2	C3	H10	109.523
C2	C3	H11	109.477	C3	C2	H9	116.015
C3	C4	C5	113.028	C3	C4	H12	109.040
C3	C4	H13	109.395	C4	C3	H10	108.900
C4	C3	H11	109.645	C4	C5	C6	112.833
C4	C5	H14	109.198	C4	C5	H15	109.179
C5	C4	H12	109.591	C5	C4	H13	109.316
C5	C6	H16	111.433	C5	C6	H17	110.922
C5	C6	H18	110.929	C6	C5	H14	109.620
C6	C5	H15	109.589	H7	C1	H8	116.483
H10	C3	H11	106.572	H12	C4	H13	106.244
H14	C5	H15	106.203	H16	C6	H17	107.855
H16	C6	H18	107.847	H17	C6	H18	107.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G*

States and conformations

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