CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-271.865394
Energy at 298.15K	-271.877583
HF Energy	-270.879396
Nuclear repulsion energy	307.217921

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=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3102	13.27
2	A'	3179	3021	36.48
3	A'	3176	3018	25.95
4	A'	3166	3009	6.23
5	A'	3110	2956	41.75
6	A'	3095	2942	32.13
7	A'	1615	1535	0.79
8	A'	1503	1428	0.90
9	A'	1478	1405	3.65
10	A'	1330	1264	0.24
11	A'	1319	1253	1.42
12	A'	1190	1131	0.16
13	A'	1148	1091	4.74
14	A'	1106	1051	0.98
15	A'	1045	994	1.15
16	A'	995	945	0.22
17	A'	979	930	0.24
18	A'	938	892	0.63
19	A'	907	862	4.65
20	A'	822	782	0.51
21	A'	786	747	4.61
22	A'	720	684	37.82
23	A'	476	452	0.83
24	A'	377	358	2.32
25	A"	3238	3077	5.43
26	A"	3163	3006	39.05
27	A"	3161	3004	18.96
28	A"	3098	2944	23.17
29	A"	1476	1403	0.74
30	A"	1373	1305	6.53
31	A"	1306	1241	2.18
32	A"	1281	1217	0.02
33	A"	1274	1211	0.47
34	A"	1239	1177	0.38
35	A"	1199	1139	0.12
36	A"	1139	1083	0.17
37	A"	1050	998	0.40
38	A"	974	926	0.00
39	A"	963	915	0.16
40	A"	915	870	4.15
41	A"	860	817	3.17
42	A"	810	770	1.23
43	A"	672	639	0.51
44	A"	479	455	0.13
45	A"	246	233	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33819.4 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 32142.0 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=FULL/cc-pVDZ

A	B	C
0.13060	0.11443	0.10027

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	0.795	0.000
C2	0.224	0.251	1.128
C3	0.224	0.251	-1.128
C4	-1.126	0.782	0.679
C5	-1.126	0.782	-0.679
C6	0.224	-1.272	0.779
C7	0.224	-1.272	-0.779
H8	1.191	1.894	0.000
H9	2.138	0.351	0.000
H10	0.516	0.481	2.163
H11	0.516	0.481	-2.163
H12	-1.974	0.988	1.337
H13	-1.974	0.988	-1.337
H14	1.132	-1.755	1.175
H15	1.132	-1.755	-1.175
H16	-0.649	-1.787	1.209
H17	-0.649	-1.787	-1.209

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5438	1.5438	2.3531	2.3531	2.3863	2.3863	1.1012	1.1040	2.2696	2.2696	3.3829	3.3829	2.8078	2.8078	3.3588	3.3588
C2	1.5438		2.2565	1.5185	2.3173	1.5633	2.4410	2.2149	2.2238	1.0994	3.3122	2.3279	3.3843	2.2033	3.1873	2.2191	3.2220
C3	1.5438	2.2565		2.3173	1.5185	2.4410	1.5633	2.2149	2.2238	3.3122	1.0994	3.3843	2.3279	3.1873	2.2033	3.2220	2.2191
C4	2.3531	1.5185	2.3173		1.3579	2.4601	2.8578	2.6582	3.3614	2.2334	3.2959	1.0934	2.1971	3.4329	3.8700	2.6665	3.2240
C5	2.3531	2.3173	1.5185	1.3579		2.8578	2.4601	2.6582	3.3614	3.2959	2.2334	2.1971	1.0934	3.8700	3.4329	3.2240	2.6665
C6	2.3863	1.5633	2.4410	2.4601	2.8578		1.5576	3.4010	2.6274	2.2528	3.4371	3.2020	3.7972	1.1027	2.2085	1.1008	2.2313
C7	2.3863	2.4410	1.5633	2.8578	2.4601	1.5576		3.4010	2.6274	3.4371	2.2528	3.7972	3.2020	2.2085	1.1027	2.2313	1.1008
H8	1.1012	2.2149	2.2149	2.6582	2.6582	3.4010	3.4010		1.8106	2.6705	2.6705	3.5536	3.5536	3.8343	3.8343	4.2893	4.2893
H9	1.1040	2.2238	2.2238	3.3614	3.3614	2.6274	2.6274	1.8106		2.7068	2.7068	4.3708	4.3708	2.6129	2.6129	3.7144	3.7144
H10	2.2696	1.0994	3.3122	2.2334	3.2959	2.2528	3.4371	2.6705	2.7068		4.3261	2.6720	4.3254	2.5213	4.0652	2.7223	4.2276
H11	2.2696	3.3122	1.0994	3.2959	2.2334	3.4371	2.2528	2.6705	2.7068	4.3261		4.3254	2.6720	4.0652	2.5213	4.2276	2.7223
H12	3.3829	2.3279	3.3843	1.0934	2.1971	3.2020	3.7972	3.5536	4.3708	2.6720	4.3254		2.6744	4.1478	4.8467	3.0783	3.9929
H13	3.3829	3.3843	2.3279	2.1971	1.0934	3.7972	3.2020	3.5536	4.3708	4.3254	2.6720	2.6744		4.8467	4.1478	3.9929	3.0783
H14	2.8078	2.2033	3.1873	3.4329	3.8700	1.1027	2.2085	3.8343	2.6129	2.5213	4.0652	4.1478	4.8467		2.3506	1.7817	2.9764
H15	2.8078	3.1873	2.2033	3.8700	3.4329	2.2085	1.1027	3.8343	2.6129	4.0652	2.5213	4.8467	4.1478	2.3506		2.9764	1.7817
H16	3.3588	2.2191	3.2220	2.6665	3.2240	1.1008	2.2313	4.2893	3.7144	2.7223	4.2276	3.0783	3.9929	1.7817	2.9764		2.4183
H17	3.3588	3.2220	2.2191	3.2240	2.6665	2.2313	1.1008	4.2893	3.7144	4.2276	2.7223	3.9929	3.0783	2.9764	1.7817	2.4183

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.420	C1	C2	C6	100.349
C1	C2	H10	117.341	C1	C3	C5	100.420
C1	C3	C7	100.349	C1	C3	H11	117.341
C2	C1	C3	93.909	C2	C1	H8	112.658
C2	C1	H9	113.204	C2	C4	C5	107.209
C2	C4	H12	125.277	C2	C6	C7	102.916
C2	C6	H14	110.276	C2	C6	H16	111.635
C3	C1	H8	112.658	C3	C1	H9	113.204
C3	C5	C4	107.209	C3	C5	H13	125.277
C3	C7	C6	102.916	C3	C7	H15	110.276
C3	C7	H17	111.635	C4	C2	C6	105.924
C4	C2	H10	116.194	C4	C5	H13	127.016
C5	C3	C7	105.924	C5	C3	H11	116.194
C5	C4	H12	127.016	C6	C2	H10	114.450
C6	C7	H15	111.073	C6	C7	H17	113.011
C7	C3	H11	114.450	C7	C6	H14	111.073
C7	C6	H16	113.011	H8	C1	H9	110.385
H14	C6	H16	107.914	H15	C7	H17	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2=FULL/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 C7H10 (Norbornene)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)