CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-268.041565
Energy at 298.15K	-268.053612
HF Energy	-267.652985
Nuclear repulsion energy	303.087779

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 MP2/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3096	0.15
2	A'	3538	3085	5.82
3	A'	3530	3078	5.93
4	A'	3478	3032	1.21
5	A'	3412	2975	5.22
6	A'	3408	2972	2.98
7	A'	1736	1513	0.16
8	A'	1722	1501	0.33
9	A'	1703	1484	0.51
10	A'	1499	1307	7.33
11	A'	1469	1281	1.82
12	A'	1366	1191	1.21
13	A'	1261	1099	1.08
14	A'	1201	1047	0.56
15	A'	1165	1015	0.73
16	A'	1086	947	0.08
17	A'	1056	920	0.09
18	A'	1019	889	0.27
19	A'	986	860	0.67
20	A'	896	781	0.48
21	A'	840	732	1.28
22	A'	776	676	13.10
23	A'	490	427	0.56
24	A'	407	355	0.42
25	A"	3525	3073	0.01
26	A"	3520	3069	2.95
27	A"	3474	3029	6.64
28	A"	3405	2969	3.53
29	A"	1712	1493	0.34
30	A"	1525	1330	0.71
31	A"	1490	1299	0.15
32	A"	1435	1251	0.00
33	A"	1414	1233	0.05
34	A"	1396	1217	0.00
35	A"	1353	1180	0.01
36	A"	1252	1091	0.02
37	A"	1166	1016	0.30
38	A"	1077	939	0.03
39	A"	1055	920	0.19
40	A"	1005	876	0.65
41	A"	935	815	0.09
42	A"	876	764	0.12
43	A"	715	623	0.16
44	A"	513	447	0.03
45	A"	262	229	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37346.9 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 32562.8 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 MP2/STO-3G

A	B	C
0.12776	0.11054	0.09707

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.149	0.800	0.000
C2	0.226	0.248	1.144
C3	0.226	0.248	-1.144
C4	-1.145	0.806	0.678
C5	-1.145	0.806	-0.678
C6	0.226	-1.298	0.790
C7	0.226	-1.298	-0.790
H8	1.223	1.902	0.000
H9	2.162	0.355	0.000
H10	0.515	0.478	2.187
H11	0.515	0.478	-2.187
H12	-1.975	1.061	1.350
H13	-1.975	1.061	-1.350
H14	1.135	-1.786	1.187
H15	1.135	-1.786	-1.187
H16	-0.654	-1.817	1.211
H17	-0.654	-1.817	-1.211

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5708	1.5708	2.3922	2.3922	2.4243	2.4243	1.1051	1.1060	2.2996	2.2996	3.4139	3.4139	2.8451	2.8451	3.4013	3.4013
C2	1.5708		2.2885	1.5515	2.3474	1.5853	2.4760	2.2456	2.2516	1.1060	3.3514	2.3555	3.4247	2.2282	3.2242	2.2454	3.2536
C3	1.5708	2.2885		2.3474	1.5515	2.4760	1.5853	2.2456	2.2516	3.3514	1.1060	3.4247	2.3555	3.2242	2.2282	3.2536	2.2454
C4	2.3922	1.5515	2.3474		1.3559	2.5130	2.9083	2.6962	3.4054	2.2667	3.3268	1.0986	2.2065	3.4892	3.9233	2.7211	3.2694
C5	2.3922	2.3474	1.5515	1.3559		2.9083	2.5130	2.6962	3.4054	3.3268	2.2667	2.2065	1.0986	3.9233	3.4892	3.2694	2.7211
C6	2.4243	1.5853	2.4760	2.5130	2.9083		1.5807	3.4438	2.6654	2.2773	3.4784	3.2743	3.8717	1.1058	2.2302	1.1052	2.2474
C7	2.4243	2.4760	1.5853	2.9083	2.5130	1.5807		3.4438	2.6654	3.4784	2.2773	3.8717	3.2743	2.2302	1.1058	2.2474	1.1052
H8	1.1051	2.2456	2.2456	2.6962	2.6962	3.4438	3.4438		1.8100	2.7042	2.7042	3.5724	3.5724	3.8756	3.8756	4.3390	4.3390
H9	1.1060	2.2516	2.2516	3.4054	3.4054	2.6654	2.6654	1.8100		2.7404	2.7404	4.4089	4.4089	2.6543	2.6543	3.7571	3.7571
H10	2.2996	1.1060	3.3514	2.2667	3.3268	2.2773	3.4784	2.7042	2.7404		4.3734	2.6907	4.3647	2.5517	4.1097	2.7542	4.2638
H11	2.2996	3.3514	1.1060	3.3268	2.2667	3.4784	2.2773	2.7042	2.7404	4.3734		4.3647	2.6907	4.1097	2.5517	4.2638	2.7542
H12	3.4139	2.3555	3.4247	1.0986	2.2065	3.2743	3.8717	3.5724	4.4089	2.6907	4.3647		2.7006	4.2199	4.9210	3.1697	4.0730
H13	3.4139	3.4247	2.3555	2.2065	1.0986	3.8717	3.2743	3.5724	4.4089	4.3647	2.6907	2.7006		4.9210	4.2199	4.0730	3.1697
H14	2.8451	2.2282	3.2242	3.4892	3.9233	1.1058	2.2302	3.8756	2.6543	2.5517	4.1097	4.2199	4.9210		2.3730	1.7901	2.9922
H15	2.8451	3.2242	2.2282	3.9233	3.4892	2.2302	1.1058	3.8756	2.6543	4.1097	2.5517	4.9210	4.2199	2.3730		2.9922	1.7901
H16	3.4013	2.2454	3.2536	2.7211	3.2694	1.1052	2.2474	4.3390	3.7571	2.7542	4.2638	3.1697	4.0730	1.7901	2.9922		2.4225
H17	3.4013	3.2536	2.2454	3.2694	2.7211	2.2474	1.1052	4.3390	3.7571	4.2638	2.7542	4.0730	3.1697	2.9922	1.7901	2.4225

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.018	C1	C2	C6	100.373
C1	C2	H10	117.370	C1	C3	C5	100.018
C1	C3	C7	100.373	C1	C3	H11	117.370
C2	C1	C3	93.516	C2	C1	H8	112.960
C2	C1	H9	113.383	C2	C4	C5	107.491
C2	C4	H12	124.567	C2	C6	C7	102.900
C2	C6	H14	110.520	C2	C6	H16	111.905
C3	C1	H8	112.960	C3	C1	H9	113.383
C3	C5	C4	107.491	C3	C5	H13	124.567
C3	C7	C6	102.900	C3	C7	H15	110.520
C3	C7	H17	111.905	C4	C2	C6	106.474
C4	C2	H10	116.052	C4	C5	H13	127.736
C5	C3	C7	106.474	C5	C3	H11	116.052
C5	C4	H12	127.736	C6	C2	H10	114.420
C6	C7	H15	110.994	C6	C7	H17	112.386
C7	C3	H11	114.420	C7	C6	H14	110.994
C7	C6	H16	112.386	H8	C1	H9	109.889
H14	C6	H16	108.119	H15	C7	H17	108.119

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/STO-3G

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: MP2/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)