CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-235.848698
Energy at 298.15K	-235.861055
HF Energy	-235.848698
Nuclear repulsion energy	227.251368

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3097	23.53
2	A	3154	3022	7.17
3	A	3133	3002	31.26
4	A	3111	2980	43.66
5	A	3107	2976	65.02
6	A	3076	2947	54.49
7	A	3057	2928	5.56
8	A	3045	2917	15.25
9	A	3042	2914	32.80
10	A	3028	2900	60.31
11	A	3020	2893	1.06
12	A	3008	2882	17.36
13	A	1733	1660	9.91
14	A	1542	1477	3.57
15	A	1530	1466	5.59
16	A	1529	1465	0.99
17	A	1517	1453	0.50
18	A	1510	1447	1.66
19	A	1476	1414	0.70
20	A	1441	1381	1.25
21	A	1417	1358	0.90
22	A	1374	1316	0.88
23	A	1348	1291	0.59
24	A	1336	1280	0.13
25	A	1328	1272	0.47
26	A	1288	1234	6.26
27	A	1262	1209	0.07
28	A	1209	1159	0.27
29	A	1134	1086	2.14
30	A	1068	1023	0.18
31	A	1059	1015	6.39
32	A	1036	992	8.08
33	A	1027	984	0.94
34	A	950	910	2.46
35	A	937	897	34.19
36	A	934	894	2.66
37	A	907	869	1.28
38	A	806	772	0.83
39	A	744	713	3.03
40	A	651	624	8.44
41	A	458	439	1.19
42	A	357	342	0.13
43	A	356	341	0.32
44	A	249	238	0.00
45	A	176	169	0.02
46	A	130	124	0.06
47	A	93	89	0.02
48	A	75	72	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36497.7 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34964.8 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 B3LYPultrafine/6-31G*

A	B	C
0.45041	0.04122	0.04048

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.088	-0.176	-0.441
C2	2.046	-0.204	0.390
C3	0.777	0.587	0.223
C4	-0.474	-0.301	0.090
C5	-1.776	0.501	-0.033
C6	-3.019	-0.384	-0.167
H7	3.095	0.457	-1.327
H8	3.976	-0.778	-0.269
H9	2.085	-0.857	1.264
H10	0.644	1.250	1.093
H11	0.862	1.240	-0.655
H12	-0.359	-0.954	-0.786
H13	-0.540	-0.969	0.962
H14	-1.883	1.154	0.846
H15	-1.708	1.171	-0.902
H16	-3.931	0.217	-0.254
H17	-2.956	-1.024	-1.056
H18	-3.134	-1.041	0.704

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3335	2.5229	3.6044	4.9280	6.1170	1.0885	1.0869	2.0928	3.2187	2.6472	3.5507	3.9703	5.3046	5.0025	7.0329	6.1344	6.3859
C2	1.3335		1.5044	2.5396	3.9090	5.0983	2.1180	2.1192	1.0920	2.1386	2.1403	2.7795	2.7565	4.1819	4.2006	6.0260	5.2704	5.2563
C3	2.5229	1.5044		1.5405	2.5672	3.9378	2.7919	3.5131	2.2090	1.1014	1.0983	2.1644	2.1687	2.7903	2.7892	4.7468	4.2623	4.2638
C4	3.6044	2.5396	1.5405		1.5338	2.5588	3.9150	4.4905	2.8699	2.1591	2.1722	1.0989	1.1001	2.1614	2.1613	3.5122	2.8274	2.8281
C5	4.9280	3.9090	2.5672	1.5338		1.5320	5.0405	5.8974	4.2932	2.7719	2.8093	2.1663	2.1629	1.0994	1.0993	2.1850	2.1828	2.1830
C6	6.1170	5.0983	3.9378	2.5588	1.5320		6.2801	7.0069	5.3216	4.2041	4.2354	2.7900	2.7859	2.1634	2.1629	1.0960	1.0969	1.0970
H7	1.0885	2.1180	2.7919	3.9150	5.0405	6.2801		1.8496	3.0761	3.5347	2.4602	3.7704	4.5265	5.4765	4.8742	7.1121	6.2358	6.7214
H8	1.0869	2.1192	3.5131	4.4905	5.8974	7.0069	1.8496		2.4361	4.1320	3.7314	4.3691	4.6848	6.2697	6.0418	7.9697	6.9809	7.1814
H9	2.0928	1.0920	2.2090	2.8699	4.2932	5.3216	3.0761	2.4361		2.5582	3.0952	3.1911	2.6445	4.4681	4.8151	6.2966	5.5515	5.2520
H10	3.2187	2.1386	1.1014	2.1591	2.7719	4.2041	3.5347	4.1320	2.5582		1.7622	3.0648	2.5186	2.5412	3.0847	4.8796	4.7693	4.4353
H11	2.6472	2.1403	1.0983	2.1722	2.8093	4.2354	2.4602	3.7314	3.0952	1.7622		2.5144	3.0763	3.1300	2.5821	4.9175	4.4567	4.7980
H12	3.5507	2.7795	2.1644	1.0989	2.1663	2.7900	3.7704	4.3691	3.1911	3.0648	2.5144		1.7572	3.0706	2.5194	3.7970	2.6121	3.1513
H13	3.9703	2.7565	2.1687	1.1001	2.1629	2.7859	4.5265	4.6848	2.6445	2.5186	3.0763	1.7572		2.5148	3.0685	3.7926	3.1482	2.6078
H14	5.3046	4.1819	2.7903	2.1614	1.0994	2.1634	5.4765	6.2697	4.4681	2.5412	3.1300	3.0706	2.5148		1.7564	2.5057	3.0835	2.5299
H15	5.0025	4.2006	2.7892	2.1613	1.0993	2.1629	4.8742	6.0418	4.8151	3.0847	2.5821	2.5194	3.0685	1.7564		2.5049	2.5294	3.0832
H16	7.0329	6.0260	4.7468	3.5122	2.1850	1.0960	7.1121	7.9697	6.2966	4.8796	4.9175	3.7970	3.7926	2.5057	2.5049		1.7706	1.7706
H17	6.1344	5.2704	4.2623	2.8274	2.1828	1.0969	6.2358	6.9809	5.5515	4.7693	4.4567	2.6121	3.1482	3.0835	2.5294	1.7706		1.7694
H18	6.3859	5.2563	4.2638	2.8281	2.1830	1.0970	6.7214	7.1814	5.2520	4.4353	4.7980	3.1513	2.6078	2.5299	3.0832	1.7706	1.7694

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	125.387	C1	C2	H9	118.929
C2	C1	H7	121.638	C2	C1	H8	121.887
C2	C3	C4	113.026	C2	C3	H10	109.332
C2	C3	H11	109.648	C3	C2	H9	115.679
C3	C4	C5	113.243	C3	C4	H12	109.027
C3	C4	H13	109.288	C4	C3	H10	108.474
C4	C3	H11	109.665	C4	C5	C6	113.156
C4	C5	H14	109.222	C4	C5	H15	109.223
C5	C4	H12	109.639	C5	C4	H13	109.304
C5	C6	H16	111.413	C5	C6	H17	111.180
C5	C6	H18	111.191	C6	C5	H14	109.497
C6	C5	H15	109.463	H7	C1	H8	116.474
H10	C3	H11	106.478	H12	C4	H13	106.091
H14	C5	H15	106.031	H16	C6	H17	107.685
H16	C6	H18	107.679	H17	C6	H18	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.342
2	C	-0.041
3	C	-0.301
4	C	-0.248
5	C	-0.247
6	C	-0.442
7	H	0.133
8	H	0.136
9	H	0.122
10	H	0.139
11	H	0.136
12	H	0.137
13	H	0.128
14	H	0.130
15	H	0.131
16	H	0.142
17	H	0.143
18	H	0.142

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

	x	y	z	Total
	-0.361	0.056	0.112	0.382
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.682	-0.832	-0.379
y	-0.832	-40.290	-1.003
z	-0.379	-1.003	-38.910

Traceless
	x	y	z
x	-1.081	-0.832	-0.379
y	-0.832	-0.494	-1.003
z	-0.379	-1.003	1.576

Polar
3z²-r²	3.151
x²-y²	-0.392
xy	-0.832
xz	-0.379
yz	-1.003

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

	x	y	z
x	12.353	-0.534	-1.121
y	-0.534	7.791	-0.531
z	-1.121	-0.531	8.503

<r²> (average value of r²) Å²

<r²>	286.889
(<r²>)^1/2	16.938

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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