CCCBDB calculation results Page

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

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-235.707577
Energy at 298.15K	-235.719669
HF Energy	-235.707577
Nuclear repulsion energy	227.664090

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	3068	3044	73.16
2	A	3052	3028	10.29
3	A	3038	3015	16.95
4	A	3031	3008	42.13
5	A	3026	3003	60.29
6	A	2999	2976	20.67
7	A	2990	2967	28.23
8	A	2980	2957	10.37
9	A	2961	2939	37.54
10	A	2952	2929	17.44
11	A	2951	2928	43.25
12	A	2924	2902	27.35
13	A	1677	1664	1.89
14	A	1488	1476	2.26
15	A	1478	1466	4.86
16	A	1473	1462	2.50
17	A	1468	1457	0.65
18	A	1460	1449	3.55
19	A	1456	1444	0.10
20	A	1406	1396	9.73
21	A	1388	1377	0.28
22	A	1380	1369	4.15
23	A	1344	1334	1.14
24	A	1295	1285	0.06
25	A	1275	1265	5.53
26	A	1263	1253	5.21
27	A	1228	1218	0.22
28	A	1142	1133	1.02
29	A	1081	1073	0.46
30	A	1038	1030	1.26
31	A	1034	1026	0.37
32	A	1013	1005	2.81
33	A	975	968	0.69
34	A	970	962	6.95
35	A	892	885	2.35
36	A	872	865	5.39
37	A	851	845	3.33
38	A	736	730	1.60
39	A	697	692	22.65
40	A	559	554	7.55
41	A	455	451	0.65
42	A	355	352	0.03
43	A	279	277	0.05
44	A	242	240	0.01
45	A	197	195	0.06
46	A	138	137	0.27
47	A	91	91	0.02
48	A	56	55	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35359.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35087.7 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
0.28111	0.04826	0.04452

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.523	0.945	-0.081
C2	2.019	-0.480	-0.137
C3	0.778	-0.933	0.140
C4	-0.439	-0.134	0.555
C5	-1.614	-0.254	-0.455
C6	-2.878	0.509	-0.008
H7	1.745	1.666	0.207
H8	3.354	1.041	0.640
H9	2.926	1.258	-1.061
H10	2.771	-1.221	-0.434
H11	0.604	-2.013	0.043
H12	-0.188	0.930	0.694
H13	-0.792	-0.498	1.541
H14	-1.279	0.118	-1.439
H15	-1.859	-1.322	-0.600
H16	-3.692	0.404	-0.743
H17	-3.251	0.134	0.960
H18	-2.673	1.587	0.111

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5121	2.5727	3.2166	4.3239	5.4189	1.0994	1.1050	1.1049	2.2087	3.5280	2.8197	3.9626	4.1214	4.9612	6.2733	5.9231	5.2395
C2	1.5121		1.3493	2.5770	3.6540	4.9971	2.1901	2.1678	2.1673	1.0975	2.0940	2.7472	3.2734	3.5961	3.9954	5.8101	5.4177	5.1329
C3	2.5727	1.3493		1.5143	2.5571	3.9331	2.7736	3.2836	3.2948	2.0937	1.0982	2.1707	2.1491	2.7984	2.7668	4.7484	4.2484	4.2736
C4	3.2166	2.5770	1.5143		1.5537	2.5839	2.8521	3.9726	3.9850	3.5310	2.2090	1.1028	1.1082	2.1783	2.1818	3.5428	2.8533	2.8547
C5	4.3239	3.6540	2.5571	1.5537		1.5423	3.9256	5.2502	4.8242	4.4911	2.8742	2.1811	2.1719	1.1044	1.1054	2.1980	2.1980	2.1978
C6	5.4189	4.9971	3.9331	2.5839	1.5423		4.7702	6.2883	5.9463	5.9235	4.2995	2.8117	2.7863	2.1806	2.1777	1.1019	1.1032	1.1030
H7	1.0994	2.1901	2.7736	2.8521	3.9256	4.7702		1.7800	1.7806	3.1305	3.8552	2.1247	3.5913	3.7753	4.7509	5.6616	5.2795	4.4202
H8	1.1050	2.1678	3.2836	3.9726	5.2502	6.2883	1.7800		1.7680	2.5712	4.1530	3.5443	4.5134	5.1621	5.8569	7.2088	6.6750	6.0755
H9	1.1049	2.1673	3.2948	3.9850	4.8242	5.9463	1.7806	1.7680		2.5622	4.1606	3.5899	4.8662	4.3740	5.4564	6.6805	6.5962	5.7306
H10	2.2087	1.0975	2.0937	3.5310	4.4911	5.9235	3.1305	2.5712	2.5622		2.3560	3.8285	4.1374	4.3834	4.6346	6.6713	6.3285	6.1503
H11	3.5280	2.0940	1.0982	2.2090	2.8742	4.2995	3.8552	4.1530	4.1606	2.3560		3.1165	2.5471	3.2069	2.6376	4.9910	4.5071	4.8685
H12	2.8197	2.7472	2.1707	1.1028	2.1811	2.8117	2.1247	3.5443	3.5899	3.8285	3.1165		1.7667	2.5300	3.0889	3.8236	3.1761	2.6360
H13	3.9626	3.2734	2.1491	1.1082	2.1719	2.7863	3.5913	4.5134	4.8662	4.1374	2.5471	1.7667		3.0815	2.5299	3.7997	2.6046	3.1509
H14	4.1214	3.5961	2.7984	2.1783	1.1044	2.1806	3.7753	5.1621	4.3740	4.3834	3.2069	2.5300	3.0815		1.7650	2.5266	3.1052	2.5498
H15	4.9612	3.9954	2.7668	2.1818	1.1054	2.1777	4.7509	5.8569	5.4564	4.6346	2.6376	3.0889	2.5299	1.7650		2.5214	2.5481	3.1033
H16	6.2733	5.8101	4.7484	3.5428	2.1980	1.1019	5.6616	7.2088	6.6805	6.6713	4.9910	3.8236	3.7997	2.5266	2.5214		1.7799	1.7794
H17	5.9231	5.4177	4.2484	2.8533	2.1980	1.1032	5.2795	6.6750	6.5962	6.3285	4.5071	3.1761	2.6046	3.1052	2.5481	1.7799		1.7786
H18	5.2395	5.1329	4.2736	2.8547	2.1978	1.1030	4.4202	6.0755	5.7306	6.1503	4.8685	2.6360	3.1509	2.5498	3.1033	1.7794	1.7786

picture of (Z)-hex-2-ene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.995	C1	C2	H10	114.702
C2	C1	H7	113.045	C2	C1	H8	110.896
C2	C1	H9	110.865	C2	C3	C4	128.199
C2	C3	H11	117.277	C3	C2	H10	117.301
C3	C4	C5	112.909	C3	C4	H12	111.107
C3	C4	H13	109.081	C4	C3	H11	114.516
C4	C5	C6	113.149	C4	C5	H14	108.897
C4	C5	H15	109.106	C5	C4	H12	109.206
C5	C4	H13	108.192	C5	C6	H16	111.369
C5	C6	H17	111.293	C5	C6	H18	111.283
C6	C5	H14	109.849	C6	C5	H15	109.569
H7	C1	H8	107.700	H7	C1	H9	107.768
H8	C1	H9	106.262	H12	C4	H13	106.077
H14	C5	H16	93.931	H16	C6	H17	107.644
H16	C6	H18	107.608	H17	C6	H18	107.447

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.319
2	C	-0.044
3	C	-0.039
4	C	-0.172
5	C	-0.138
6	C	-0.284
7	H	0.097
8	H	0.102
9	H	0.102
10	H	0.055
11	H	0.051
12	H	0.076
13	H	0.083
14	H	0.084
15	H	0.078
16	H	0.087
17	H	0.090
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
	-0.042	0.208	-0.010	0.212
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.733	0.747	-0.500
y	0.747	-39.119	0.032
z	-0.500	0.032	-40.702

Traceless
	x	y	z
x	1.177	0.747	-0.500
y	0.747	0.598	0.032
z	-0.500	0.032	-1.776

Polar
3z²-r²	-3.551
x²-y²	0.386
xy	0.747
xz	-0.500
yz	0.032

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

	x	y	z
x	13.370	0.660	-0.668
y	0.660	9.303	0.037
z	-0.668	0.037	7.586

<r²> (average value of r²) Å²

<r²>	267.926
(<r²>)^1/2	16.368

	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-2-ene)

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

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((Z)-hex-2-ene)