CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-463.031148
Energy at 298.15K	-463.040895
HF Energy	-463.031148
Nuclear repulsion energy	610.263768

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3060	3.50
2	A	3176	3039	21.48
3	A	3173	3036	0.64
4	A	3155	3019	0.26
5	A	3154	3018	0.25
6	A	1720	1646	2.30
7	A	1663	1591	2.66
8	A	1609	1539	1.28
9	A	1496	1431	0.06
10	A	1467	1404	0.00
11	A	1426	1364	0.84
12	A	1284	1228	0.12
13	A	1271	1216	0.07
14	A	1234	1180	0.37
15	A	1076	1029	0.77
16	A	1002	958	1.45
17	A	992	949	0.03
18	A	977	934	0.01
19	A	903	863	17.63
20	A	896	857	0.01
21	A	826	790	3.34
22	A	787	752	0.89
23	A	731	699	70.70
24	A	658	629	2.51
25	A	580	555	0.07
26	A	426	407	4.40
27	A	388	372	5.12
28	A	360	345	1.51
29	A	296	283	1.74
30	A	126	120	1.05
31	A	68	65	0.01
32	B	3198	3059	78.17
33	B	3177	3040	67.19
34	B	3171	3034	5.81
35	B	3157	3020	4.35
36	B	3153	3017	20.53
37	B	1692	1619	19.26
38	B	1665	1593	95.67
39	B	1591	1522	26.61
40	B	1497	1432	4.09
41	B	1427	1365	5.10
42	B	1356	1297	1.89
43	B	1288	1232	9.87
44	B	1259	1204	0.90
45	B	1145	1096	1.95
46	B	1057	1012	2.58
47	B	996	953	1.40
48	B	990	947	1.87
49	B	950	909	4.15
50	B	925	885	0.17
51	B	880	842	13.58
52	B	821	785	52.79
53	B	751	719	10.06
54	B	663	634	7.59
55	B	593	567	21.98
56	B	588	563	0.36
57	B	424	406	1.21
58	B	356	341	0.72
59	B	284	271	0.35
60	B	159	152	2.99

Unscaled Zero Point Vibrational Energy (zpe) 39664.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 37946.7 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 B3PW91/6-31G*

A	B	C
0.06684	0.02468	0.01947

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	1.070	-0.206
C2	1.141	2.398	-0.608
C3	-0.030	3.040	-0.362
C4	-1.141	2.500	0.382
C5	-1.423	1.203	0.641
C6	-0.736	-0.002	0.141
C7	0.736	0.002	0.141
C8	1.423	-1.203	0.641
C9	1.141	-2.500	0.382
C10	0.030	-3.040	-0.362
C11	-1.141	-2.398	-0.608
C12	-1.515	-1.070	-0.206
H13	2.589	0.884	-0.196
H14	1.926	2.970	-1.101
H15	-0.117	4.079	-0.674
H16	-1.840	3.235	0.782
H17	-2.304	1.003	1.251
H18	2.304	-1.003	1.251
H19	1.840	-3.235	0.782
H20	0.117	-4.079	-0.674
H21	-1.926	-2.970	-1.101
H22	-2.589	-0.884	-0.196

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
C1		1.4375	2.5087	3.0729	3.0603	2.5178	1.3663	2.4277	3.6372	4.3730	4.3866	3.7094	1.0904	2.1399	3.4551	4.1129	4.0880	2.6534	4.4284	5.3556	5.3816	4.5458
C2	1.4375		1.3575	2.4887	3.0917	3.1381	2.5429	3.8225	4.9973	5.5564	5.3116	4.3866	2.1358	1.0895	2.1002	3.3929	4.1554	4.0466	5.8439	6.5580	6.2020	4.9857
C3	2.5087	1.3575		1.4417	2.5141	3.1637	3.1734	4.5960	5.7111	6.0809	5.5564	4.3730	3.3968	2.0925	1.0880	2.1493	3.4530	4.9390	6.6467	7.1276	6.3453	4.6881
C4	3.0729	2.4887	1.4417		1.3521	2.5459	3.1336	4.5110	5.4955	5.7111	4.9973	3.6372	4.1058	3.4389	2.1576	1.0902	2.0856	4.9888	6.4751	6.7807	5.7213	3.7262
C5	3.0603	3.0917	2.5141	1.3521		1.4743	2.5206	3.7262	4.5110	4.5960	3.8225	2.4277	4.1109	4.1679	3.4210	2.0787	1.0902	4.3731	5.5097	5.6570	4.5500	2.5337
C6	2.5178	3.1381	3.1637	2.5459	1.4743		1.4730	2.5206	3.1336	3.1734	2.5429	1.3663	3.4585	4.1793	4.2075	3.4792	2.1674	3.3877	4.1828	4.2442	3.4300	2.0796
C7	1.3663	2.5429	3.1734	3.1336	2.5206	1.4730		1.4743	2.5459	3.1637	3.1381	2.5178	2.0796	3.4300	4.2442	4.1828	3.3877	2.1674	3.4792	4.2075	4.1793	3.4585
C8	2.4277	3.8225	4.5960	4.5110	3.7262	2.5206	1.4743		1.3521	2.5141	3.0917	3.0603	2.5337	4.5500	5.6570	5.5097	4.3731	1.0902	2.0787	3.4210	4.1679	4.1109
C9	3.6372	4.9973	5.7111	5.4955	4.5110	3.1336	2.5459	1.3521		1.4417	2.4887	3.0729	3.7262	5.7213	6.7807	6.4751	4.9888	2.0856	1.0902	2.1576	3.4389	4.1058
C10	4.3730	5.5564	6.0809	5.7111	4.5960	3.1734	3.1637	2.5141	1.4417		1.3575	2.5087	4.6881	6.3453	7.1276	6.6467	4.9390	3.4530	2.1493	1.0880	2.0925	3.3968
C11	4.3866	5.3116	5.5564	4.9973	3.8225	2.5429	3.1381	3.0917	2.4887	1.3575		1.4375	4.9857	6.2020	6.5580	5.8439	4.0466	4.1554	3.3929	2.1002	1.0895	2.1358
C12	3.7094	4.3866	4.3730	3.6372	2.4277	1.3663	2.5178	3.0603	3.0729	2.5087	1.4375		4.5458	5.3816	5.3556	4.4284	2.6534	4.0880	4.1129	3.4551	2.1399	1.0904
H13	1.0904	2.1358	3.3968	4.1058	4.1109	3.4585	2.0796	2.5337	3.7262	4.6881	4.9857	4.5458		2.3682	4.2145	5.1087	5.1042	2.3948	4.2992	5.5651	6.0051	5.4723
H14	2.1399	1.0895	2.0925	3.4389	4.1679	4.1793	3.4300	4.5500	5.7213	6.3453	6.2020	5.3816	2.3682		2.3642	4.2186	5.2245	4.6318	6.4844	7.2895	7.0794	6.0051
H15	3.4551	2.1002	1.0880	2.1576	3.4210	4.2075	4.2442	5.6570	6.7807	7.1276	6.5580	5.3556	4.2145	2.3642		2.4077	4.2366	5.9489	7.7096	8.1612	7.2895	5.5651
H16	4.1129	3.3929	2.1493	1.0902	2.0787	3.4792	4.1828	5.5097	6.4751	6.6467	5.8439	4.4284	5.1087	4.2186	2.4077		2.3276	5.9453	7.4426	7.7096	6.4844	4.2992
H17	4.0880	4.1554	3.4530	2.0856	1.0902	2.1674	3.3877	4.3731	4.9888	4.9390	4.0466	2.6534	5.1042	5.2245	4.2366	2.3276		5.0255	5.9453	5.9489	4.6318	2.3948
H18	2.6534	4.0466	4.9390	4.9888	4.3731	3.3877	2.1674	1.0902	2.0856	3.4530	4.1554	4.0880	2.3948	4.6318	5.9489	5.9453	5.0255		2.3276	4.2366	5.2245	5.1042
H19	4.4284	5.8439	6.6467	6.4751	5.5097	4.1828	3.4792	2.0787	1.0902	2.1493	3.3929	4.1129	4.2992	6.4844	7.7096	7.4426	5.9453	2.3276		2.4077	4.2186	5.1087
H20	5.3556	6.5580	7.1276	6.7807	5.6570	4.2442	4.2075	3.4210	2.1576	1.0880	2.1002	3.4551	5.5651	7.2895	8.1612	7.7096	5.9489	4.2366	2.4077		2.3642	4.2145
H21	5.3816	6.2020	6.3453	5.7213	4.5500	3.4300	4.1793	4.1679	3.4389	2.0925	1.0895	2.1399	6.0051	7.0794	7.2895	6.4844	4.6318	5.2245	4.2186	2.3642		2.3682
H22	4.5458	4.9857	4.6881	3.7262	2.5337	2.0796	3.4585	4.1109	4.1058	3.3968	2.1358	1.0904	5.4723	6.0051	5.5651	4.2992	2.3948	5.1042	5.1087	4.2145	2.3682

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.656	C1	C2	H14	115.041
C1	C7	C6	124.901	C1	C7	C8	117.387
C2	C1	C7	130.154	C2	C1	H13	114.625
C2	C3	C4	125.485	C2	C3	H15	117.943
C3	C2	H14	117.129	C3	C4	C5	128.251
C3	C4	H16	115.489	C4	C3	H15	116.359
C4	C5	C6	128.460	C4	C5	H17	116.885
C5	C4	H16	116.260	C5	C6	C7	117.572
C5	C6	C12	117.387	C6	C5	H17	114.549
C6	C7	C8	117.572	C6	C12	C11	130.154
C6	C12	H22	115.211	C7	C1	H13	115.211
C7	C6	C12	124.901	C7	C8	C9	128.460
C7	C8	H18	114.549	C8	C9	C10	128.251
C8	C9	H19	116.260	C9	C8	H18	116.885
C9	C10	C11	125.485	C9	C10	H20	116.359
C10	C9	H19	115.489	C10	C11	C12	127.656
C10	C11	H21	117.129	C11	C10	H20	117.943
C11	C12	H22	114.625	C12	C11	H21	115.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	-0.145
3	C	-0.176
4	C	-0.139
5	C	-0.220
6	C	0.102
7	C	0.102
8	C	-0.220
9	C	-0.139
10	C	-0.176
11	C	-0.145
12	C	-0.239
13	H	0.158
14	H	0.162
15	H	0.161
16	H	0.164
17	H	0.172
18	H	0.172
19	H	0.164
20	H	0.161
21	H	0.162
22	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	0.283	0.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.424	-0.863	0.000
y	-0.863	-60.772	0.000
z	0.000	0.000	-72.242

Traceless
	x	y	z
x	4.084	-0.863	0.000
y	-0.863	6.561	0.000
z	0.000	0.000	-10.645

Polar
3z²-r²	-21.289
x²-y²	-1.652
xy	-0.863
xz	0.000
yz	0.000

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

	x	y	z
x	19.057	0.136	0.000
y	0.136	30.886	0.000
z	0.000	0.000	8.792

<r²> (average value of r²) Å²

<r²>	551.166
(<r²>)^1/2	23.477

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: B3PW91/6-31G*

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 C12H10 (Heptalene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)