CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-44.709976
Energy at 298.15K	-44.722064
HF Energy	-44.085714
Nuclear repulsion energy	159.707710

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3088	31.80
2	A'	3077	3003	56.23
3	A'	3074	3000	55.56
4	A'	3068	2995	13.23
5	A'	2999	2927	65.77
6	A'	2987	2915	50.39
7	A'	1543	1506	2.87
8	A'	1523	1486	0.31
9	A'	1504	1468	4.69
10	A'	1339	1307	0.16
11	A'	1292	1261	0.90
12	A'	1185	1157	1.23
13	A'	1134	1107	6.67
14	A'	1109	1082	1.74
15	A'	1038	1013	2.15
16	A'	967	944	0.78
17	A'	936	914	1.71
18	A'	897	876	2.65
19	A'	869	848	10.58
20	A'	820	800	0.68
21	A'	767	748	2.47
22	A'	731	714	56.39
23	A'	444	433	1.52
24	A'	377	368	2.52
25	A"	3132	3057	17.66
26	A"	3065	2991	86.78
27	A"	3053	2979	3.91
28	A"	2983	2912	37.79
29	A"	1513	1477	0.91
30	A"	1349	1317	7.94
31	A"	1307	1276	0.14
32	A"	1293	1262	1.56
33	A"	1286	1255	0.01
34	A"	1228	1198	0.17
35	A"	1151	1123	0.03
36	A"	1124	1097	0.23
37	A"	1048	1023	0.28
38	A"	967	944	0.02
39	A"	933	911	0.13
40	A"	884	862	1.64
41	A"	819	799	3.88
42	A"	781	762	1.87
43	A"	653	638	0.29
44	A"	469	458	0.04
45	A"	242	236	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33061.5 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 32268.0 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/CEP-121G

A	B	C
0.12608	0.10983	0.09599

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.153	0.806	0.000
C2	0.226	0.251	1.154
C3	0.226	0.251	-1.154
C4	-1.146	0.807	0.691
C5	-1.146	0.807	-0.691
C6	0.226	-1.307	0.798
C7	0.226	-1.307	-0.798
H8	1.212	1.907	0.000
H9	2.167	0.366	0.000
H10	0.509	0.483	2.191
H11	0.509	0.483	-2.191
H12	-1.975	1.062	1.356
H13	-1.975	1.062	-1.356
H14	1.134	-1.794	1.197
H15	1.134	-1.794	-1.197
H16	-0.659	-1.813	1.217
H17	-0.659	-1.813	-1.217

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5808	1.5808	2.4003	2.4003	2.4414	2.4414	1.1026	1.1056	2.3068	2.3068	3.4188	3.4188	2.8621	2.8621	3.4098	3.4098
C2	1.5808		2.3074	1.5511	2.3649	1.5977	2.4967	2.2463	2.2609	1.1000	3.3648	2.3547	3.4352	2.2374	3.2446	2.2467	3.2654
C3	1.5808	2.3074		2.3649	1.5511	2.4967	1.5977	2.2463	2.2609	3.3648	1.1000	3.4352	2.3547	3.2446	2.2374	3.2654	2.2467
C4	2.4003	1.5511	2.3649		1.3812	2.5220	2.9264	2.6916	3.4127	2.2569	3.3386	1.0933	2.2227	3.4952	3.9397	2.7159	3.2768
C5	2.4003	2.3649	1.5511	1.3812		2.9264	2.5220	2.6916	3.4127	3.3386	2.2569	2.2227	1.0933	3.9397	3.4952	3.2768	2.7159
C6	2.4414	1.5977	2.4967	2.5220	2.9264		1.5953	3.4551	2.6835	2.2857	3.4951	3.2815	3.8851	1.1049	2.2446	1.1029	2.2580
C7	2.4414	2.4967	1.5977	2.9264	2.5220	1.5953		3.4551	2.6835	3.4951	2.2857	3.8851	3.2815	2.2446	1.1049	2.2580	1.1029
H8	1.1026	2.2463	2.2463	2.6916	2.6916	3.4551	3.4551		1.8137	2.7064	2.7064	3.5645	3.5645	3.8903	3.8903	4.3384	4.3384
H9	1.1056	2.2609	2.2609	3.4127	3.4127	2.6835	2.6835	1.8137		2.7506	2.7506	4.4136	4.4136	2.6761	2.6761	3.7707	3.7707
H10	2.3068	1.1000	3.3648	2.2569	3.3386	2.2857	3.4951	2.7064	2.7506		4.3824	2.6836	4.3686	2.5619	4.1292	2.7541	4.2720
H11	2.3068	3.3648	1.1000	3.3386	2.2569	3.4951	2.2857	2.7064	2.7506	4.3824		4.3686	2.6836	4.1292	2.5619	4.2720	2.7541
H12	3.4188	2.3547	3.4352	1.0933	2.2227	3.2815	3.8851	3.5645	4.4136	2.6836	4.3686		2.7115	4.2247	4.9332	3.1648	4.0761
H13	3.4188	3.4352	2.3547	2.2227	1.0933	3.8851	3.2815	3.5645	4.4136	4.3686	2.6836	2.7115		4.9332	4.2247	4.0761	3.1648
H14	2.8621	2.2374	3.2446	3.4952	3.9397	1.1049	2.2446	3.8903	2.6761	2.5619	4.1292	4.2247	4.9332		2.3930	1.7941	3.0070
H15	2.8621	3.2446	2.2374	3.9397	3.4952	2.2446	1.1049	3.8903	2.6761	4.1292	2.5619	4.9332	4.2247	2.3930		3.0070	1.7941
H16	3.4098	2.2467	3.2654	2.7159	3.2768	1.1029	2.2580	4.3384	3.7707	2.7541	4.2720	3.1648	4.0761	1.7941	3.0070		2.4336
H17	3.4098	3.2654	2.2467	3.2768	2.7159	2.2580	1.1029	4.3384	3.7707	4.2720	2.7541	4.0761	3.1648	3.0070	1.7941	2.4336

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.065	C1	C2	C6	100.370
C1	C2	H10	117.625	C1	C3	C5	100.065
C1	C3	C7	100.370	C1	C3	H11	117.625
C2	C1	C3	93.744	C2	C1	H8	112.457
C2	C1	H9	113.441	C2	C4	C5	107.371
C2	C4	H12	124.960	C2	C6	C7	102.876
C2	C6	H14	110.431	C2	C6	H16	111.269
C3	C1	H8	112.457	C3	C1	H9	113.441
C3	C5	C4	107.371	C3	C5	H13	124.960
C3	C7	C6	102.876	C3	C7	H15	110.431
C3	C7	H17	111.269	C4	C2	C6	106.434
C4	C2	H10	115.659	C4	C5	H13	127.472
C5	C3	C7	106.434	C5	C3	H11	115.659
C5	C4	H12	127.472	C6	C2	H10	114.575
C6	C7	H15	111.162	C6	C7	H17	112.335
C7	C3	H11	114.575	C7	C6	H14	111.162
C7	C6	H16	112.335	H8	C1	H9	110.446
H14	C6	H16	108.702	H15	C7	H17	108.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)