CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-273.291997
Energy at 298.15K	-273.307063
HF Energy	-272.091412
Nuclear repulsion energy	329.963436

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3000	48.17
2	A₁	3165	2975	2.84
3	A₁	3126	2939	14.93
4	A₁	3112	2925	24.67
5	A₁	1556	1462	0.41
6	A₁	1518	1427	5.37
7	A₁	1371	1289	1.34
8	A₁	1314	1235	1.04
9	A₁	1190	1118	0.99
10	A₁	1051	988	0.06
11	A₁	970	912	1.04
12	A₁	918	862	0.85
13	A₁	845	794	0.02
14	A₁	778	732	0.85
15	A₁	409	384	0.02
16	A₂	3169	2979	0.00
17	A₂	3118	2931	0.00
18	A₂	1514	1423	0.00
19	A₂	1365	1283	0.00
20	A₂	1323	1244	0.00
21	A₂	1272	1195	0.00
22	A₂	1163	1093	0.00
23	A₂	1012	951	0.00
24	A₂	979	920	0.00
25	A₂	545	512	0.00
26	A₂	140	131	0.00
27	B₁	3187	2996	26.36
28	B₁	3178	2987	11.31
29	B₁	3127	2939	54.43
30	B₁	1533	1441	4.42
31	B₁	1373	1291	0.03
32	B₁	1269	1192	2.01
33	B₁	1151	1082	0.04
34	B₁	1079	1014	0.00
35	B₁	995	935	0.80
36	B₁	943	886	0.61
37	B₁	817	768	0.36
38	B₁	450	423	0.00
39	B₂	3173	2982	0.48
40	B₂	3160	2970	61.67
41	B₂	3117	2930	34.27
42	B₂	1527	1436	1.40
43	B₂	1367	1285	1.15
44	B₂	1320	1241	0.22
45	B₂	1293	1215	0.83
46	B₂	1213	1140	0.30
47	B₂	1107	1040	0.04
48	B₂	997	937	0.35
49	B₂	861	809	1.71
50	B₂	785	738	0.03
51	B₂	339	318	0.14

Unscaled Zero Point Vibrational Energy (zpe) 39736.3 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 37348.1 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/6-31G(2df,p)

A	B	C
0.12506	0.10894	0.09412

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.376
C2	0.000	1.122	0.339
C3	0.000	-1.122	0.339
C4	1.236	0.775	-0.490
C5	-1.236	0.775	-0.490
C6	-1.236	-0.775	-0.490
C7	1.236	-0.775	-0.490
H8	-0.891	0.000	2.006
H9	0.891	0.000	2.006
H10	0.000	2.139	0.729
H11	0.000	-2.139	0.729
H12	2.137	1.164	-0.016
H13	-2.137	-1.164	-0.016
H14	2.137	-1.164	-0.016
H15	-2.137	1.164	-0.016
H16	1.182	-1.194	-1.494
H17	-1.182	1.194	-1.494
H18	1.182	1.194	-1.494
H19	-1.182	-1.194	-1.494

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5276	1.5276	2.3685	2.3685	2.3685	2.3685	1.0911	1.0911	2.2345	2.2345	2.8038	2.8038	2.8038	2.8038	3.3257	3.3257	3.3257	3.3257
C2	1.5276		2.2442	1.5288	1.5288	2.4111	2.4111	2.1979	2.1979	1.0886	3.2839	2.1672	3.1497	3.1497	2.1672	3.1817	2.1826	2.1826	3.1817
C3	1.5276	2.2442		2.4111	2.4111	1.5288	1.5288	2.1979	2.1979	3.2839	1.0886	3.1497	2.1672	2.1672	3.1497	2.1826	3.1817	3.1817	2.1826
C4	2.3685	1.5288	2.4111		2.4728	2.9179	1.5491	3.3697	2.6364	2.2079	3.3912	1.0899	3.9197	2.1894	3.4291	2.2107	2.6519	1.0898	3.2760
C5	2.3685	1.5288	2.4111	2.4728		1.5491	2.9179	2.6364	3.3697	2.2079	3.3912	3.4291	2.1894	3.9197	1.0899	3.2760	1.0898	2.6519	2.2107
C6	2.3685	2.4111	1.5288	2.9179	1.5491		2.4728	2.6364	3.3697	3.3912	2.2079	3.9197	1.0899	3.4291	2.1894	2.6519	2.2107	3.2760	1.0898
C7	2.3685	2.4111	1.5288	1.5491	2.9179	2.4728		3.3697	2.6364	3.3912	2.2079	2.1894	3.4291	1.0899	3.9197	1.0898	3.2760	2.2107	2.6519
H8	1.0911	2.1979	2.1979	3.3697	2.6364	2.6364	3.3697		1.7812	2.6456	2.6456	3.8228	2.6456	3.8228	2.6456	4.2396	3.7100	4.2396	3.7100
H9	1.0911	2.1979	2.1979	2.6364	3.3697	3.3697	2.6364	1.7812		2.6456	2.6456	2.6456	3.8228	2.6456	3.8228	3.7100	4.2396	3.7100	4.2396
H10	2.2345	1.0886	3.2839	2.2079	2.2079	3.3912	3.3912	2.6456	2.6456		4.2774	2.4646	4.0037	4.0037	2.4646	4.1768	2.6890	2.6890	4.1768
H11	2.2345	3.2839	1.0886	3.3912	3.3912	2.2079	2.2079	2.6456	2.6456	4.2774		4.0037	2.4646	2.4646	4.0037	2.6890	4.1768	4.1768	2.6890
H12	2.8038	2.1672	3.1497	1.0899	3.4291	3.9197	2.1894	3.8228	2.6456	2.4646	4.0037		4.8675	2.3276	4.2750	2.9423	3.6337	1.7603	4.3315
H13	2.8038	3.1497	2.1672	3.9197	2.1894	1.0899	3.4291	2.6456	3.8228	4.0037	2.4646	4.8675		4.2750	2.3276	3.6337	2.9423	4.3315	1.7603
H14	2.8038	3.1497	2.1672	2.1894	3.9197	3.4291	1.0899	3.8228	2.6456	4.0037	2.4646	2.3276	4.2750		4.8675	1.7603	4.3315	2.9423	3.6337
H15	2.8038	2.1672	3.1497	3.4291	1.0899	2.1894	3.9197	2.6456	3.8228	2.4646	4.0037	4.2750	2.3276	4.8675		4.3315	1.7603	3.6337	2.9423
H16	3.3257	3.1817	2.1826	2.2107	3.2760	2.6519	1.0898	4.2396	3.7100	4.1768	2.6890	2.9423	3.6337	1.7603	4.3315		3.3602	2.3882	2.3637
H17	3.3257	2.1826	3.1817	2.6519	1.0898	2.2107	3.2760	3.7100	4.2396	2.6890	4.1768	3.6337	2.9423	4.3315	1.7603	3.3602		2.3637	2.3882
H18	3.3257	2.1826	3.1817	1.0898	2.6519	3.2760	2.2107	4.2396	3.7100	2.6890	4.1768	1.7603	4.3315	2.9423	3.6337	2.3882	2.3637		3.3602
H19	3.3257	3.1817	2.1826	3.2760	2.2107	1.0898	2.6519	3.7100	4.2396	4.1768	2.6890	4.3315	1.7603	3.6337	2.9423	2.3637	2.3882	3.3602

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.600	C1	C2	C5	101.600
C1	C2	H10	116.311	C1	C3	C6	101.600
C1	C3	C7	101.600	C1	C3	H11	116.311
C2	C1	C3	94.538	C2	C1	H8	113.080
C2	C1	H9	113.080	C2	C4	C7	103.141
C2	C4	H12	110.589	C2	C4	H18	111.833
C2	C5	C6	103.141	C2	C5	H15	110.589
C2	C5	H17	111.833	C3	C1	H8	113.080
C3	C1	H9	113.080	C3	C6	C5	103.141
C3	C6	H13	110.589	C3	C6	H19	111.833
C3	C7	C4	103.141	C3	C7	H14	110.589
C3	C7	H16	111.833	C4	C2	C5	107.947
C4	C2	H10	113.974	C4	C7	H14	110.925
C4	C7	H16	112.645	C5	C2	H10	113.974
C5	C6	H13	110.925	C5	C6	H19	112.645
C6	C3	C7	107.947	C6	C3	H11	113.974
C6	C5	H15	110.925	C6	C5	H17	112.645
C7	C3	H11	113.974	C7	C4	H12	110.925
C7	C4	H18	112.645	H8	C1	H9	109.420
H12	C4	H18	107.723	H13	C6	H19	107.723
H14	C7	H16	107.723	H15	C5	H17	107.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2=FULL/6-31G(2df,p)

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 C7H12 (Norbornane)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)