CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-41.121282
Energy at 298.15K	-41.133496
HF Energy	-41.121282
Nuclear repulsion energy	128.824594

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3017	88.45
2	A	3088	2994	22.56
3	A	3081	2987	85.61
4	A	3063	2969	2.29
5	A	3011	2919	1.31
6	A	2998	2906	5.67
7	A	1693	1641	1.36
8	A	1520	1473	9.29
9	A	1507	1461	3.70
10	A	1500	1454	0.03
11	A	1415	1372	0.27
12	A	1343	1302	0.47
13	A	1296	1257	0.00
14	A	1269	1230	0.27
15	A	1080	1047	0.67
16	A	1064	1032	0.68
17	A	1002	972	0.00
18	A	987	957	1.26
19	A	833	807	0.96
20	A	771	748	0.55
21	A	503	488	0.17
22	A	299	290	0.00
23	A	203	196	0.00
24	A	194	188	0.02
25	A	55	53	0.01
26	B	3090	2996	80.02
27	B	3084	2990	51.25
28	B	3077	2983	4.47
29	B	3050	2957	7.00
30	B	3010	2918	97.55
31	B	2997	2905	69.97
32	B	1516	1470	3.30
33	B	1507	1461	8.24
34	B	1492	1446	1.51
35	B	1432	1388	4.12
36	B	1412	1369	2.35
37	B	1322	1282	18.12
38	B	1283	1243	0.01
39	B	1167	1131	0.27
40	B	1088	1055	7.79
41	B	1017	986	2.99
42	B	898	871	7.09
43	B	803	779	5.25
44	B	744	721	37.85
45	B	553	537	5.56
46	B	354	344	1.07
47	B	234	226	0.05
48	B	49	47	0.11

Unscaled Zero Point Vibrational Energy (zpe) 36033.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 34930.8 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 B3LYP/CEP-121G*

A	B	C
0.28557	0.04907	0.04681

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.674	0.855
C2	-0.005	-0.674	0.855
C3	-0.005	1.613	-0.337
C4	0.005	-1.613	-0.337
C5	-1.271	2.506	-0.373
C6	1.271	-2.506	-0.373
H7	0.002	1.174	1.829
H8	-0.002	-1.174	1.829
H9	0.078	1.056	-1.278
H10	-0.078	-1.056	-1.278
H11	0.883	2.264	-0.283
H12	-0.883	-2.264	-0.283
H13	-1.231	3.214	-1.212
H14	-2.178	1.897	-0.482
H15	-1.371	3.089	0.553
H16	1.231	-3.214	-1.212
H17	2.178	-1.897	-0.482
H18	1.371	-3.089	0.553

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3482	1.5181	2.5795	2.5480	3.6367	1.0946	2.0890	2.1686	2.7478	2.1435	3.2735	3.5000	2.8368	2.7955	4.5709	3.6224	4.0147
C2	1.3482		2.5795	1.5181	3.6367	2.5480	2.0890	1.0946	2.7478	2.1686	3.2735	2.1435	4.5709	3.6224	4.0147	3.5000	2.8368	2.7955
C3	1.5181	2.5795		3.2263	1.5502	4.3123	2.2105	3.5302	1.0967	2.8307	1.1019	3.9758	2.1980	2.1966	2.1996	5.0589	4.1358	4.9793
C4	2.5795	1.5181	3.2263		4.3123	1.5502	3.5302	2.2105	2.8307	1.0967	3.9758	1.1019	5.0589	4.1358	4.9793	2.1980	2.1966	2.1996
C5	2.5480	3.6367	1.5502	4.3123		5.6200	2.8710	4.4725	2.1781	3.8637	2.1696	4.7866	1.0984	1.0975	1.0986	6.2994	5.5942	6.2562
C6	3.6367	2.5480	4.3123	1.5502	5.6200		4.4725	2.8710	3.8637	2.1781	4.7866	2.1696	6.2994	5.5942	6.2562	1.0984	1.0975	1.0986
H7	1.0946	2.0890	2.2105	3.5302	2.8710	4.4725		2.3481	3.1104	3.8253	2.5347	4.1307	3.8634	3.2579	2.6793	5.4783	4.4169	4.6557
H8	2.0890	1.0946	3.5302	2.2105	4.4725	2.8710	2.3481		3.8253	3.1104	4.1307	2.5347	5.4783	4.4169	4.6557	3.8634	3.2579	2.6793
H9	2.1686	2.7478	1.0967	2.8307	2.1781	3.8637	3.1104	3.8253		2.1170	1.7603	3.5964	2.5252	2.5360	3.0964	4.4230	3.7096	4.7118
H10	2.7478	2.1686	2.8307	1.0967	3.8637	2.1781	3.8253	3.1104	2.1170		3.5964	1.7603	4.4230	3.7096	4.7118	2.5252	2.5360	3.0964
H11	2.1435	3.2735	1.1019	3.9758	2.1696	4.7866	2.5347	4.1307	1.7603	3.5964		4.8602	2.4967	3.0891	2.5417	5.5671	4.3624	5.4396
H12	3.2735	2.1435	3.9758	1.1019	4.7866	2.1696	4.1307	2.5347	3.5964	1.7603	4.8602		5.5671	4.3624	5.4396	2.4967	3.0891	2.5417
H13	3.5000	4.5709	2.1980	5.0589	1.0984	6.2994	3.8634	5.4783	2.5252	4.4230	2.4967	5.5671		1.7786	1.7746	6.8834	6.1867	7.0434
H14	2.8368	3.6224	2.1966	4.1358	1.0975	5.5942	3.2579	4.4169	2.5360	3.7096	3.0891	4.3624	1.7786		1.7726	6.1867	5.7764	6.2068
H15	2.7955	4.0147	2.1996	4.9793	1.0986	6.2562	2.6793	4.6557	3.0964	4.7118	2.5417	5.4396	1.7746	1.7726		7.0434	6.2068	6.7588
H16	4.5709	3.5000	5.0589	2.1980	6.2994	1.0984	5.4783	3.8634	4.4230	2.5252	5.5671	2.4967	6.8834	6.1867	7.0434		1.7786	1.7746
H17	3.6224	2.8368	4.1358	2.1966	5.5942	1.0975	4.4169	3.2579	3.7096	2.5360	4.3624	3.0891	6.1867	5.7764	6.2068	1.7786		1.7726
H18	4.0147	2.7955	4.9793	2.1996	6.2562	1.0986	4.6557	2.6793	4.7118	3.0964	5.4396	2.5417	7.0434	6.2068	6.7588	1.7746	1.7726

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	128.211	C1	C2	H8	117.177
C1	C3	C5	112.281	C1	C3	H9	111.041
C1	C3	H11	108.764	C2	C1	C3	128.211
C2	C1	H7	117.177	C2	C4	C6	112.281
C2	C4	H10	111.041	C2	C4	H12	108.764
C3	C1	H7	114.603	C3	C5	H13	111.021
C3	C5	H14	110.961	C3	C5	H15	111.135
C4	C2	H8	114.603	C4	C6	H16	111.021
C4	C6	H17	110.961	C4	C6	H18	111.135
C5	C3	H9	109.554	C5	C3	H11	108.607
C6	C4	H10	109.554	C6	C4	H12	108.607
H9	C3	H11	106.387	H10	C4	H12	106.387
H13	C5	H14	108.183	H13	C5	H15	107.757
H14	C5	H15	107.637	H16	C6	H17	108.183
H16	C6	H18	107.757	H17	C6	H18	107.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.138
3	C	-0.278
4	C	-0.278
5	C	-0.532
6	C	-0.532
7	H	0.154
8	H	0.154
9	H	0.155
10	H	0.155
11	H	0.153
12	H	0.153
13	H	0.166
14	H	0.162
15	H	0.158
16	H	0.166
17	H	0.162
18	H	0.158

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	-0.251	0.251
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.222	0.662	0.000
y	0.662	-38.849	0.000
z	0.000	0.000	-39.396

Traceless
	x	y	z
x	-3.100	0.662	0.000
y	0.662	1.961	0.000
z	0.000	0.000	1.139

Polar
3z²-r²	2.279
x²-y²	-3.374
xy	0.662
xz	0.000
yz	0.000

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

	x	y	z
x	8.952	-1.099	0.000
y	-1.099	14.272	0.000
z	0.000	0.000	9.763

<r²> (average value of r²) Å²

<r²>	214.731
(<r²>)^1/2	14.654

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

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