CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-235.689955
Energy at 298.15K	-235.702121
HF Energy	-235.689955
Nuclear repulsion energy	228.121643

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3055	3030	78.27
2	A	3037	3012	0.11
3	A	3030	3005	83.15
4	A	3004	2979	3.40
5	A	2967	2943	0.54
6	A	2933	2909	4.60
7	A	1675	1661	0.70
8	A	1503	1491	5.07
9	A	1491	1479	2.76
10	A	1481	1469	0.13
11	A	1398	1387	0.29
12	A	1328	1317	0.91
13	A	1284	1273	0.00
14	A	1258	1248	0.17
15	A	1066	1057	0.62
16	A	1055	1047	0.90
17	A	986	978	0.03
18	A	970	962	0.79
19	A	825	818	1.63
20	A	769	763	0.41
21	A	496	492	0.34
22	A	299	296	0.00
23	A	203	201	0.00
24	A	193	191	0.04
25	A	63	63	0.01
26	B	3037	3013	95.59
27	B	3032	3007	3.27
28	B	3026	3002	4.24
29	B	2991	2967	9.47
30	B	2966	2942	80.18
31	B	2932	2908	61.52
32	B	1500	1488	1.53
33	B	1491	1479	5.97
34	B	1470	1458	0.62
35	B	1422	1410	3.69
36	B	1394	1383	2.19
37	B	1309	1298	20.88
38	B	1268	1257	0.57
39	B	1155	1145	0.33
40	B	1076	1067	4.67
41	B	999	991	3.85
42	B	891	884	6.72
43	B	799	793	4.77
44	B	736	730	22.88
45	B	554	550	5.96
46	B	352	349	0.72
47	B	237	235	0.02
48	B	54	54	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35527.6 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35239.8 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 BLYP/6-31G*

A	B	C
0.28927	0.04863	0.04640

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.675	0.852
C2	-0.005	-0.675	0.852
C3	-0.005	1.621	-0.336
C4	0.005	-1.621	-0.336
C5	-1.268	2.521	-0.371
C6	1.268	-2.521	-0.371
H7	0.003	1.183	1.827
H8	-0.003	-1.183	1.827
H9	0.078	1.065	-1.284
H10	-0.078	-1.065	-1.284
H11	0.890	2.271	-0.279
H12	-0.890	-2.271	-0.279
H13	-1.229	3.231	-1.214
H14	-2.182	1.914	-0.477
H15	-1.366	3.109	0.558
H16	1.229	-3.231	-1.214
H17	2.182	-1.914	-0.477
H18	1.366	-3.109	0.558

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3506	1.5182	2.5853	2.5538	3.6480	1.0994	2.0983	2.1719	2.7560	2.1469	3.2804	3.5102	2.8430	2.8084	4.5855	3.6348	4.0323
C2	1.3506		2.5853	1.5182	3.6480	2.5538	2.0983	1.0994	2.7560	2.1719	3.2804	2.1469	4.5855	3.6348	4.0323	3.5102	2.8430	2.8084
C3	1.5182	2.5853		3.2424	1.5516	4.3336	2.2068	3.5410	1.1022	2.8496	1.1070	3.9923	2.2050	2.2015	2.2055	5.0831	4.1593	5.0051
C4	2.5853	1.5182	3.2424		4.3336	1.5516	3.5410	2.2068	2.8496	1.1022	3.9923	1.1070	5.0831	4.1593	5.0051	2.2050	2.2015	2.2055
C5	2.5538	3.6480	1.5516	4.3336		5.6442	2.8702	4.4888	2.1833	3.8871	2.1740	4.8084	1.1031	1.1023	1.1034	6.3273	5.6201	6.2848
C6	3.6480	2.5538	4.3336	1.5516	5.6442		4.4888	2.8702	3.8871	2.1833	4.8084	2.1740	6.3273	5.6201	6.2848	1.1031	1.1023	1.1034
H7	1.0994	2.0983	2.2068	3.5410	2.8702	4.4888		2.3653	3.1138	3.8386	2.5310	4.1427	3.8682	3.2588	2.6824	5.4984	4.4325	4.6783
H8	2.0983	1.0994	3.5410	2.2068	4.4888	2.8702	2.3653		3.8386	3.1138	4.1427	2.5310	5.4984	4.4325	4.6783	3.8682	3.2588	2.6824
H9	2.1719	2.7560	1.1022	2.8496	2.1833	3.8871	3.1138	3.8386		2.1359	1.7671	3.6164	2.5309	2.5457	3.1071	4.4481	3.7350	4.7404
H10	2.7560	2.1719	2.8496	1.1022	3.8871	2.1833	3.8386	3.1138	2.1359		3.6164	1.7671	4.4481	3.7350	4.7404	2.5309	2.5457	3.1071
H11	2.1469	3.2804	1.1070	3.9923	2.1740	4.8084	2.5310	4.1427	1.7671	3.6164		4.8787	2.5066	3.0986	2.5470	5.5918	4.3850	5.4659
H12	3.2804	2.1469	3.9923	1.1070	4.8084	2.1740	4.1427	2.5310	3.6164	1.7671	4.8787		5.5918	4.3850	5.4659	2.5066	3.0986	2.5470
H13	3.5102	4.5855	2.2050	5.0831	1.1031	6.3273	3.8682	5.4984	2.5309	4.4481	2.5066	5.5918		1.7851	1.7815	6.9138	6.2169	7.0759
H14	2.8430	3.6348	2.2015	4.1593	1.1023	5.6201	3.2588	4.4325	2.5457	3.7350	3.0986	4.3850	1.7851		1.7793	6.2169	5.8051	6.2361
H15	2.8084	4.0323	2.2055	5.0051	1.1034	6.2848	2.6824	4.6783	3.1071	4.7404	2.5470	5.4659	1.7815	1.7793		7.0759	6.2361	6.7915
H16	4.5855	3.5102	5.0831	2.2050	6.3273	1.1031	5.4984	3.8682	4.4481	2.5309	5.5918	2.5066	6.9138	6.2169	7.0759		1.7851	1.7815
H17	3.6348	2.8430	4.1593	2.2015	5.6201	1.1023	4.4325	3.2588	3.7350	2.5457	4.3850	3.0986	6.2169	5.8051	6.2361	1.7851		1.7793
H18	4.0323	2.8084	5.0051	2.2055	6.2848	1.1034	4.6783	2.6824	4.7404	3.1071	5.4659	2.5470	7.0759	6.2361	6.7915	1.7815	1.7793

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	128.537	C1	C2	H8	117.484
C1	C3	C5	112.585	C1	C3	H9	110.969
C1	C3	H11	108.717	C2	C1	C3	128.537
C2	C1	H7	117.484	C2	C4	C6	112.585
C2	C4	H10	110.969	C2	C4	H12	108.717
C3	C1	H7	113.972	C3	C5	H13	111.194
C3	C5	H14	110.969	C3	C5	H15	111.220
C4	C2	H8	113.972	C4	C6	H16	111.194
C4	C6	H17	110.969	C4	C6	H18	111.220
C5	C3	H9	109.548	C5	C3	H11	108.555
C6	C4	H10	109.548	C6	C4	H12	108.555
H9	C3	H11	106.234	H10	C4	H12	106.234
H13	C5	H14	108.071	H13	C5	H15	107.678
H14	C5	H15	107.546	H16	C6	H17	108.071
H16	C6	H18	107.678	H17	C6	H18	107.546

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	C	-0.259
4	C	-0.259
5	C	-0.399
6	C	-0.399
7	H	0.091
8	H	0.091
9	H	0.123
10	H	0.123
11	H	0.124
12	H	0.124
13	H	0.126
14	H	0.136
15	H	0.130
16	H	0.126
17	H	0.136
18	H	0.130

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

	x	y	z	Total
	0.000	0.000	-0.210	0.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.142	0.442	0.000
y	0.442	-38.466	0.000
z	0.000	0.000	-39.085

Traceless
	x	y	z
x	-2.367	0.442	0.000
y	0.442	1.648	0.000
z	0.000	0.000	0.719

Polar
3z²-r²	1.438
x²-y²	-2.676
xy	0.442
xz	0.000
yz	0.000

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

	x	y	z
x	7.726	-0.998	0.000
y	-0.998	13.311	0.000
z	0.000	0.000	8.963

<r²> (average value of r²) Å²

<r²>	263.890
(<r²>)^1/2	16.245

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: BLYP/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 ((Z)-hex-3-ene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)