CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-235.940208
Energy at 298.15K	-235.952604
HF Energy	-235.940208
Nuclear repulsion energy	228.047802

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3101	18.86
2	A	3127	3023	5.84
3	A	3113	3010	26.60
4	A	3085	2982	42.20
5	A	3080	2978	65.53
6	A	3054	2953	43.95
7	A	3036	2935	7.40
8	A	3023	2922	41.48
9	A	3021	2920	12.76
10	A	3011	2910	50.29
11	A	3002	2902	0.87
12	A	2992	2893	13.19
13	A	1707	1650	15.63
14	A	1514	1463	7.01
15	A	1501	1451	6.19
16	A	1501	1451	1.64
17	A	1490	1440	0.62
18	A	1483	1434	2.41
19	A	1458	1409	1.12
20	A	1416	1369	2.05
21	A	1394	1347	0.71
22	A	1359	1313	0.62
23	A	1337	1292	0.67
24	A	1327	1283	0.07
25	A	1314	1271	0.37
26	A	1280	1237	2.67
27	A	1251	1209	0.07
28	A	1199	1159	0.31
29	A	1125	1088	2.17
30	A	1059	1023	0.69
31	A	1053	1018	7.08
32	A	1033	998	8.65
33	A	1017	984	0.79
34	A	952	920	30.69
35	A	941	910	13.51
36	A	929	898	0.86
37	A	899	869	1.02
38	A	801	774	0.96
39	A	738	713	3.11
40	A	653	631	10.57
41	A	459	444	1.27
42	A	357	345	0.37
43	A	356	344	0.20
44	A	243	235	0.00
45	A	175	170	0.03
46	A	129	124	0.05
47	A	91	88	0.02
48	A	75	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36182.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 34977.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.45615	0.04143	0.04068

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.082	-0.168	-0.437
C2	2.040	-0.209	0.383
C3	0.776	0.580	0.225
C4	-0.474	-0.302	0.086
C5	-1.771	0.500	-0.026
C6	-3.012	-0.380	-0.169
H7	3.090	0.474	-1.310
H8	3.964	-0.771	-0.267
H9	2.078	-0.871	1.245
H10	0.646	1.230	1.098
H11	0.861	1.239	-0.643
H12	-0.362	-0.943	-0.793
H13	-0.538	-0.975	0.947
H14	-1.876	1.140	0.855
H15	-1.703	1.176	-0.884
H16	-3.920	0.220	-0.248
H17	-2.951	-1.007	-1.061
H18	-3.127	-1.043	0.691

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3270	2.5134	3.5964	4.9158	6.1034	1.0838	1.0819	2.0812	3.2011	2.6370	3.5476	3.9586	5.2880	4.9900	7.0147	6.1223	6.3705
C2	1.3270		1.4990	2.5330	3.8980	5.0850	2.1070	2.1071	1.0872	2.1273	2.1309	2.7733	2.7478	4.1688	4.1875	6.0083	5.2563	5.2425
C3	2.5134	1.4990		1.5358	2.5604	3.9274	2.7798	3.4975	2.2011	1.0962	1.0931	2.1566	2.1602	2.7825	2.7801	4.7328	4.2495	4.2521
C4	3.5964	2.5330	1.5358		1.5290	2.5522	3.9060	4.4763	2.8604	2.1505	2.1650	1.0939	1.0948	2.1530	2.1529	3.5011	2.8192	2.8201
C5	4.9158	3.8980	2.5604	1.5290		1.5279	5.0284	5.8789	4.2797	2.7642	2.8026	2.1575	2.1548	1.0942	1.0941	2.1780	2.1752	2.1754
C6	6.1034	5.0850	3.9274	2.5522	1.5279		6.2669	6.9875	5.3061	4.1929	4.2245	2.7802	2.7786	2.1558	2.1552	1.0909	1.0919	1.0920
H7	1.0838	2.1070	2.7798	3.9060	5.0284	6.2669		1.8443	3.0601	3.5142	2.4496	3.7676	4.5125	5.4591	4.8634	7.0949	6.2251	6.7054
H8	1.0819	2.1071	3.4975	4.4763	5.8789	6.9875	1.8443		2.4188	4.1080	3.7159	4.3610	4.6672	6.2463	6.0236	7.9456	6.9639	7.1601
H9	2.0812	1.0872	2.2011	2.8604	4.2797	5.3061	3.0601	2.4188		2.5471	3.0822	3.1804	2.6355	4.4537	4.7982	6.2768	5.5344	5.2374
H10	3.2011	2.1273	1.0962	2.1505	2.7642	4.1929	3.5142	4.1080	2.5471		1.7551	3.0520	2.5073	2.5357	3.0745	4.8660	4.7542	4.4232
H11	2.6370	2.1309	1.0931	2.1650	2.8026	4.2245	2.4496	3.7159	3.0822	1.7551		2.5055	3.0639	3.1222	2.5761	4.9040	4.4437	4.7842
H12	3.5476	2.7733	2.1566	1.0939	2.1575	2.7802	3.7676	4.3610	3.1804	3.0520	2.5055		1.7494	3.0571	2.5089	3.7825	2.6034	3.1396
H13	3.9586	2.7478	2.1602	1.0948	2.1548	2.7786	4.5125	4.6672	2.6355	2.5073	3.0639	1.7494		2.5041	3.0555	3.7804	3.1392	2.6022
H14	5.2880	4.1688	2.7825	2.1530	1.0942	2.1558	5.4591	6.2463	4.4537	2.5357	3.1222	3.0571	2.5041		1.7482	2.4974	3.0712	2.5205
H15	4.9900	4.1875	2.7801	2.1529	1.0941	2.1552	4.8634	6.0236	4.7982	3.0745	2.5761	2.5089	3.0555	1.7482		2.4963	2.5200	3.0708
H16	7.0147	6.0083	4.7328	3.5011	2.1780	1.0909	7.0949	7.9456	6.2768	4.8660	4.9040	3.7825	3.7804	2.4974	2.4963		1.7622	1.7622
H17	6.1223	5.2563	4.2495	2.8192	2.1752	1.0919	6.2251	6.9639	5.5344	4.7542	4.4437	2.6034	3.1392	3.0712	2.5200	1.7622		1.7614
H18	6.3705	5.2425	4.2521	2.8201	2.1754	1.0920	6.7054	7.1601	5.2374	4.4232	4.7842	3.1396	2.6022	2.5205	3.0708	1.7622	1.7614

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	125.488	C1	C2	H9	118.766
C2	C1	H7	121.528	C2	C1	H8	121.696
C2	C3	C4	113.157	C2	C3	H10	109.128
C2	C3	H11	109.595	C3	C2	H9	115.742
C3	C4	C5	113.319	C3	C4	H12	109.032
C3	C4	H13	109.255	C4	C3	H10	108.431
C4	C3	H11	109.732	C4	C5	C6	113.211
C4	C5	H14	109.193	C4	C5	H15	109.193
C5	C4	H12	109.564	C5	C4	H13	109.297
C5	C6	H16	111.452	C5	C6	H17	111.167
C5	C6	H18	111.178	C6	C5	H14	109.495
C6	C5	H15	109.450	H7	C1	H8	116.776
H10	C3	H11	106.577	H12	C4	H13	106.120
H14	C5	H15	106.047	H16	C6	H17	107.668
H16	C6	H18	107.665	H17	C6	H18	107.522

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.289
2	C	-0.084
3	C	-0.137
4	C	-0.142
5	C	-0.152
6	C	-0.303
7	H	0.104
8	H	0.109
9	H	0.107
10	H	0.090
11	H	0.081
12	H	0.088
13	H	0.081
14	H	0.083
15	H	0.085
16	H	0.098
17	H	0.091
18	H	0.090

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.418	0.096	0.119	0.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.814	-0.866	-0.431
y	-0.866	-41.253	-1.090
z	-0.431	-1.090	-39.663

Traceless
	x	y	z
x	-1.356	-0.866	-0.431
y	-0.866	-0.514	-1.090
z	-0.431	-1.090	1.870

Polar
3z²-r²	3.741
x²-y²	-0.562
xy	-0.866
xz	-0.431
yz	-1.090

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.142	-0.289	-0.977
y	-0.289	9.310	-0.334
z	-0.977	-0.334	9.631

<r²> (average value of r²) Å²

<r²>	286.024
(<r²>)^1/2	16.912

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

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