CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-462.639206
Energy at 298.15K	-462.648678
HF Energy	-462.639206
Nuclear repulsion energy	605.273306

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3098	2.36
2	A	3092	3074	11.44
3	A	3089	3071	2.15
4	A	3071	3053	0.42
5	A	3070	3052	0.00
6	A	1642	1632	1.20
7	A	1592	1582	3.59
8	A	1516	1508	1.33
9	A	1433	1425	0.09
10	A	1400	1391	0.00
11	A	1360	1352	0.39
12	A	1225	1218	0.17
13	A	1210	1203	0.02
14	A	1188	1181	0.39
15	A	1049	1043	1.00
16	A	968	963	1.04
17	A	957	951	0.09
18	A	942	937	0.02
19	A	868	863	2.07
20	A	860	855	9.39
21	A	790	786	2.96
22	A	752	748	0.62
23	A	704	700	61.65
24	A	635	631	2.58
25	A	566	563	0.07
26	A	409	406	4.57
27	A	377	375	3.61
28	A	351	349	1.61
29	A	289	287	2.38
30	A	119	119	0.87
31	A	59	59	0.03
32	B	3116	3098	51.15
33	B	3093	3075	51.45
34	B	3088	3070	5.29
35	B	3072	3055	7.06
36	B	3069	3051	16.09
37	B	1618	1608	68.14
38	B	1595	1586	77.92
39	B	1533	1524	56.65
40	B	1429	1420	10.32
41	B	1356	1348	8.11
42	B	1288	1281	2.85
43	B	1229	1222	13.78
44	B	1200	1193	0.75
45	B	1113	1106	3.00
46	B	1026	1020	3.98
47	B	956	950	1.05
48	B	951	945	3.31
49	B	925	920	7.65
50	B	888	883	0.06
51	B	845	841	10.48
52	B	794	790	47.15
53	B	719	715	7.49
54	B	641	637	4.78
55	B	578	575	22.09
56	B	562	559	2.26
57	B	411	409	0.76
58	B	344	342	0.84
59	B	278	276	0.61
60	B	150	149	3.23

Unscaled Zero Point Vibrational Energy (zpe) 38281.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 38059.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.06645	0.02421	0.01894

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	1.099	-0.197
C2	1.162	2.442	-0.563
C3	-0.029	3.087	-0.337
C4	-1.162	2.520	0.354
C5	-1.443	1.205	0.599
C6	-0.738	-0.006	0.130
C7	0.738	0.006	0.130
C8	1.443	-1.205	0.599
C9	1.162	-2.520	0.354
C10	0.029	-3.087	-0.337
C11	-1.162	-2.442	-0.563
C12	-1.524	-1.099	-0.197
H13	2.609	0.899	-0.201
H14	1.974	3.038	-1.011
H15	-0.101	4.148	-0.618
H16	-1.901	3.247	0.732
H17	-2.360	0.997	1.177
H18	2.360	-0.997	1.177
H19	1.901	-3.247	0.732
H20	0.101	-4.148	-0.618
H21	-1.974	-3.038	-1.011
H22	-2.609	-0.899	-0.201

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		1.4376	2.5258	3.0886	3.0734	2.5385	1.3856	2.4394	3.6792	4.4472	4.4598	3.7582	1.1033	2.1503	3.4806	4.1485	4.1207	2.6426	4.4608	5.4532	5.4790	4.5904
C2	1.4376		1.3731	2.5003	3.1090	3.1754	2.5674	3.8377	5.0461	5.6480	5.4088	4.4598	2.1459	1.1026	2.1242	3.4224	4.1852	4.0359	5.8811	6.6752	6.3302	5.0509
C3	2.5258	1.3731		1.4435	2.5331	3.2073	3.2083	4.6323	5.7735	6.1735	5.6480	4.4472	3.4297	2.1139	1.1007	2.1624	3.4769	4.9674	6.7071	7.2415	6.4617	4.7494
C4	3.0886	2.5003	1.4435		1.3670	2.5719	3.1592	4.5522	5.5508	5.7735	5.0461	3.6792	4.1425	3.4598	2.1729	1.1034	2.1045	5.0453	6.5416	6.8565	5.7809	3.7535
C5	3.0734	3.1090	2.5331	1.3670		1.4781	2.5318	3.7591	4.5522	4.6323	3.8377	2.4394	4.1410	4.1986	3.4561	2.0973	1.1033	4.4316	5.5696	5.7029	4.5693	2.5348
C6	2.5385	3.1754	3.2073	2.5719	1.4781		1.4753	2.5318	3.1592	3.2083	2.5674	1.3856	3.4823	4.2337	4.2690	3.5075	2.1760	3.4163	4.2226	4.2917	3.4673	2.0993
C7	1.3856	2.5674	3.2083	3.1592	2.5318	1.4753		1.4781	2.5719	3.2073	3.1754	2.5385	2.0993	3.4673	4.2917	4.2226	3.4163	2.1760	3.5075	4.2690	4.2337	3.4823
C8	2.4394	3.8377	4.6323	4.5522	3.7591	2.5318	1.4781		1.3670	2.5331	3.1090	3.0734	2.5348	4.5693	5.7029	5.5696	4.4316	1.1033	2.0973	3.4561	4.1986	4.1410
C9	3.6792	5.0461	5.7735	5.5508	4.5522	3.1592	2.5719	1.3670		1.4435	2.5003	3.0886	3.7535	5.7809	6.8565	6.5416	5.0453	2.1045	1.1034	2.1729	3.4598	4.1425
C10	4.4472	5.6480	6.1735	5.7735	4.6323	3.2083	3.2073	2.5331	1.4435		1.3731	2.5258	4.7494	6.4617	7.2415	6.7071	4.9674	3.4769	2.1624	1.1007	2.1139	3.4297
C11	4.4598	5.4088	5.6480	5.0461	3.8377	2.5674	3.1754	3.1090	2.5003	1.3731		1.4376	5.0509	6.3302	6.6752	5.8811	4.0359	4.1852	3.4224	2.1242	1.1026	2.1459
C12	3.7582	4.4598	4.4472	3.6792	2.4394	1.3856	2.5385	3.0734	3.0886	2.5258	1.4376		4.5904	5.4790	5.4532	4.4608	2.6426	4.1207	4.1485	3.4806	2.1503	1.1033
H13	1.1033	2.1459	3.4297	4.1425	4.1410	3.4823	2.0993	2.5348	3.7535	4.7494	5.0509	4.5904		2.3740	4.2521	5.1700	5.1568	2.3570	4.3079	5.6508	6.0959	5.5185
H14	2.1503	1.1026	2.1139	3.4598	4.1986	4.2337	3.4673	4.5693	5.7809	6.4617	6.3302	5.4790	2.3740		2.3865	4.2548	5.2662	4.6065	6.5229	7.4368	7.2468	6.0959
H15	3.4806	2.1242	1.1007	2.1729	3.4561	4.2690	4.2917	5.7029	6.8565	7.2415	6.6752	5.4532	4.2521	2.3865		2.4241	4.2718	5.9797	7.7799	8.2989	7.4368	5.6508
H16	4.1485	3.4224	2.1624	1.1034	2.0973	3.5075	4.2226	5.5696	6.5416	6.7071	5.8811	4.4608	5.1700	4.2548	2.4241		2.3384	6.0308	7.5258	7.7799	6.5229	4.3079
H17	4.1207	4.1852	3.4769	2.1045	1.1033	2.1760	3.4163	4.4316	5.0453	4.9674	4.0359	2.6426	5.1568	5.2662	4.2718	2.3384		5.1234	6.0308	5.9797	4.6065	2.3570
H18	2.6426	4.0359	4.9674	5.0453	4.4316	3.4163	2.1760	1.1033	2.1045	3.4769	4.1852	4.1207	2.3570	4.6065	5.9797	6.0308	5.1234		2.3384	4.2718	5.2662	5.1568
H19	4.4608	5.8811	6.7071	6.5416	5.5696	4.2226	3.5075	2.0973	1.1034	2.1624	3.4224	4.1485	4.3079	6.5229	7.7799	7.5258	6.0308	2.3384		2.4241	4.2548	5.1700
H20	5.4532	6.6752	7.2415	6.8565	5.7029	4.2917	4.2690	3.4561	2.1729	1.1007	2.1242	3.4806	5.6508	7.4368	8.2989	7.7799	5.9797	4.2718	2.4241		2.3865	4.2521
H21	5.4790	6.3302	6.4617	5.7809	4.5693	3.4673	4.2337	4.1986	3.4598	2.1139	1.1026	2.1503	6.0959	7.2468	7.4368	6.5229	4.6065	5.2662	4.2548	2.3865		2.3740
H22	4.5904	5.0509	4.7494	3.7535	2.5348	2.0993	3.4823	4.1410	4.1425	3.4297	2.1459	1.1033	5.5185	6.0959	5.6508	4.3079	2.3570	5.1568	5.1700	4.2521	2.3740

picture of Heptalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.945	C1	C2	H14	115.033
C1	C7	C6	125.047	C1	C7	C8	116.792
C2	C1	C7	130.838	C2	C1	H13	114.608
C2	C3	C4	125.154	C2	C3	H15	117.918
C3	C2	H14	116.852	C3	C4	C5	128.635
C3	C4	H16	115.574	C4	C3	H15	116.674
C4	C5	C6	129.327	C4	C5	H17	116.430
C5	C4	H16	115.790	C5	C6	C7	118.028
C5	C6	C12	116.792	C6	C5	H17	114.120
C6	C7	C8	118.028	C6	C12	C11	130.838
C6	C12	H22	114.535	C7	C1	H13	114.535
C7	C6	C12	125.047	C7	C8	C9	129.327
C7	C8	H18	114.120	C8	C9	C10	128.635
C8	C9	H19	115.790	C9	C8	H18	116.430
C9	C10	C11	125.154	C9	C10	H20	116.674
C10	C9	H19	115.574	C10	C11	C12	127.945
C10	C11	H21	116.852	C11	C10	H20	117.918
C11	C12	H22	114.608	C12	C11	H21	115.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.028
3	C	-0.002
4	C	0.024
5	C	-0.008
6	C	0.001
7	C	0.001
8	C	-0.008
9	C	0.024
10	C	-0.002
11	C	0.028
12	C	0.005
13	H	-0.025
14	H	-0.008
15	H	-0.013
16	H	-0.004
17	H	0.002
18	H	0.002
19	H	-0.004
20	H	-0.013
21	H	-0.008
22	H	-0.025

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	0.258	0.258
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.881	-0.814	0.000
y	-0.814	-62.635	0.000
z	0.000	0.000	-73.711

Traceless
	x	y	z
x	4.292	-0.814	0.000
y	-0.814	6.161	0.000
z	0.000	0.000	-10.453

Polar
3z²-r²	-20.905
x²-y²	-1.246
xy	-0.814
xz	0.000
yz	0.000

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

	x	y	z
x	21.014	0.038	0.000
y	0.038	34.626	0.000
z	0.000	0.000	9.483

<r²> (average value of r²) Å²

<r²>	563.259
(<r²>)^1/2	23.733

All results from a given calculation for C₁₂H₁₀ (Heptalene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀ (Heptalene)