CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B2PLYP=FULLultrafine/TZVP

	hartrees
Energy at 0K	-272.545728
Energy at 298.15K
HF Energy	-272.175792
Nuclear repulsion energy	308.415421

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 B2PLYP=FULLultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3236	15.74
2	A'	3136	3136	10.88
3	A'	3135	3135	57.94
4	A'	3130	3130	21.16
5	A'	3082	3082	53.95
6	A'	3066	3066	39.36
7	A'	1626	1626	2.60
8	A'	1531	1531	0.56
9	A'	1509	1509	4.58
10	A'	1344	1344	0.53
11	A'	1320	1320	1.46
12	A'	1202	1202	0.44
13	A'	1158	1158	5.50
14	A'	1124	1124	1.34
15	A'	1049	1049	1.24
16	A'	984	984	0.61
17	A'	954	954	1.15
18	A'	919	919	1.05
19	A'	889	889	7.17
20	A'	829	829	0.46
21	A'	784	784	2.65
22	A'	731	731	47.18
23	A'	482	482	1.31
24	A'	384	384	3.17
25	A"	3212	3212	8.16
26	A"	3132	3132	70.51
27	A"	3117	3117	3.56
28	A"	3070	3070	28.75
29	A"	1507	1507	0.83
30	A"	1378	1378	10.59
31	A"	1313	1313	2.14
32	A"	1306	1306	0.31
33	A"	1294	1294	1.01
34	A"	1247	1247	0.50
35	A"	1193	1193	0.07
36	A"	1149	1149	0.38
37	A"	1060	1060	0.71
38	A"	973	973	0.01
39	A"	958	958	0.93
40	A"	929	929	3.68
41	A"	845	845	3.52
42	A"	808	808	1.92
43	A"	679	679	0.57
44	A"	487	487	0.13
45	A"	258	258	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33759.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33759.5 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 B2PLYP=FULLultrafine/TZVP

A	B	C
0.13192	0.11483	0.10071

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.788	0.000
C2	0.221	0.249	1.125
C3	0.221	0.249	-1.125
C4	-1.121	0.788	0.669
C5	-1.121	0.788	-0.669
C6	0.221	-1.274	0.778
C7	0.221	-1.274	-0.778
H8	1.201	1.874	0.000
H9	2.125	0.344	0.000
H10	0.507	0.478	2.149
H11	0.507	0.478	-2.149
H12	-1.953	1.008	1.323
H13	-1.953	1.008	-1.323
H14	1.119	-1.751	1.172
H15	1.119	-1.751	-1.172
H16	-0.643	-1.784	1.202
H17	-0.643	-1.784	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5414	1.5414	2.3457	2.3457	2.3824	2.3824	1.0893	1.0920	2.2577	2.2577	3.3596	3.3596	2.7965	2.7965	3.3451	3.3451
C2	1.5414		2.2500	1.5164	2.3047	1.5621	2.4377	2.2062	2.2134	1.0875	3.2943	2.3114	3.3611	2.1935	3.1758	2.2107	3.2084
C3	1.5414	2.2500		2.3047	1.5164	2.4377	1.5621	2.2062	2.2134	3.2943	1.0875	3.3611	2.3114	3.1758	2.1935	3.2084	2.2107
C4	2.3457	1.5164	2.3047		1.3387	2.4624	2.8544	2.6501	3.3440	2.2221	3.2697	1.0808	2.1706	3.4233	3.8545	2.6696	3.2162
C5	2.3457	2.3047	1.5164	1.3387		2.8544	2.4624	2.6501	3.3440	3.2697	2.2221	2.1706	1.0808	3.8545	3.4233	3.2162	2.6696
C6	2.3824	1.5621	2.4377	2.4624	2.8544		1.5566	3.3879	2.6171	2.2425	3.4233	3.1985	3.7881	1.0908	2.1997	1.0889	2.2195
C7	2.3824	2.4377	1.5621	2.8544	2.4624	1.5566		3.3879	2.6171	3.4233	2.2425	3.7881	3.1985	2.1997	1.0908	2.2195	1.0889
H8	1.0893	2.2062	2.2062	2.6501	2.6501	3.3879	3.3879		1.7873	2.6551	2.6551	3.5289	3.5289	3.8114	3.8114	4.2696	4.2696
H9	1.0920	2.2134	2.2134	3.3440	3.3440	2.6171	2.6171	1.7873		2.6929	2.6929	4.3385	4.3385	2.6033	2.6033	3.6925	3.6925
H10	2.2577	1.0875	3.2943	2.2221	3.2697	2.2425	3.4233	2.6551	2.6929		4.2977	2.6490	4.2885	2.5095	4.0463	2.7087	4.2030
H11	2.2577	3.2943	1.0875	3.2697	2.2221	3.4233	2.2425	2.6551	2.6929	4.2977		4.2885	2.6490	4.0463	2.5095	4.2030	2.7087
H12	3.3596	2.3114	3.3611	1.0808	2.1706	3.1985	3.7881	3.5289	4.3385	2.6490	4.2885		2.6466	4.1323	4.8249	3.0866	3.9859
H13	3.3596	3.3611	2.3114	2.1706	1.0808	3.7881	3.1985	3.5289	4.3385	4.2885	2.6490	2.6466		4.8249	4.1323	3.9859	3.0866
H14	2.7965	2.1935	3.1758	3.4233	3.8545	1.0908	2.1997	3.8114	2.6033	2.5095	4.0463	4.1323	4.8249		2.3442	1.7625	2.9563
H15	2.7965	3.1758	2.1935	3.8545	3.4233	2.1997	1.0908	3.8114	2.6033	4.0463	2.5095	4.8249	4.1323	2.3442		2.9563	1.7625
H16	3.3451	2.2107	3.2084	2.6696	3.2162	1.0889	2.2195	4.2696	3.6925	2.7087	4.2030	3.0866	3.9859	1.7625	2.9563		2.4031
H17	3.3451	3.2084	2.2107	3.2162	2.6696	2.2195	1.0889	4.2696	3.6925	4.2030	2.7087	3.9859	3.0866	2.9563	1.7625	2.4031

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.190	C1	C2	C6	100.288
C1	C2	H10	117.324	C1	C3	C5	100.190
C1	C3	C7	100.288	C1	C3	H11	117.324
C2	C1	C3	93.748	C2	C1	H8	112.864
C2	C1	H9	113.284	C2	C4	C5	107.485
C2	C4	H12	124.885	C2	C6	C7	102.823
C2	C6	H14	110.286	C2	C6	H16	111.761
C3	C1	H8	112.864	C3	C1	H9	113.284
C3	C5	C4	107.485	C3	C5	H13	124.885
C3	C7	C6	102.823	C3	C7	H15	110.286
C3	C7	H17	111.761	C4	C2	C6	106.229
C4	C2	H10	116.190	C4	C5	H13	127.229
C5	C3	C7	106.229	C5	C3	H11	116.190
C5	C4	H12	127.229	C6	C2	H10	114.453
C6	C7	H15	111.163	C6	C7	H17	112.873
C7	C3	H11	114.453	C7	C6	H14	111.163
C7	C6	H16	112.873	H8	C1	H9	110.036
H14	C6	H16	107.919	H15	C7	H17	107.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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 C7H10 (Norbornene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)