CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-273.081525
Energy at 298.15K	-273.096539
Nuclear repulsion energy	328.587501

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3001	79.16
2	A₁	3169	2981	3.64
3	A₁	3126	2941	18.81
4	A₁	3118	2933	42.56
5	A₁	1563	1470	0.44
6	A₁	1530	1439	5.94
7	A₁	1375	1293	2.26
8	A₁	1312	1234	0.54
9	A₁	1179	1109	0.71
10	A₁	1039	977	0.13
11	A₁	959	902	1.52
12	A₁	906	852	1.09
13	A₁	842	792	0.04
14	A₁	778	731	0.69
15	A₁	403	379	0.02
16	A₂	3168	2979	0.00
17	A₂	3117	2932	0.00
18	A₂	1517	1427	0.00
19	A₂	1360	1279	0.00
20	A₂	1319	1241	0.00
21	A₂	1254	1179	0.00
22	A₂	1158	1089	0.00
23	A₂	1000	940	0.00
24	A₂	970	912	0.00
25	A₂	542	510	0.00
26	A₂	141	133	0.00
27	B₁	3187	2997	54.51
28	B₁	3182	2993	5.47
29	B₁	3127	2941	84.11
30	B₁	1539	1447	5.00
31	B₁	1375	1294	0.00
32	B₁	1267	1192	2.37
33	B₁	1145	1077	0.03
34	B₁	1062	999	0.07
35	B₁	992	933	0.60
36	B₁	928	873	0.93
37	B₁	819	770	0.21
38	B₁	451	425	0.08
39	B₂	3171	2983	4.87
40	B₂	3163	2975	84.66
41	B₂	3116	2931	54.62
42	B₂	1530	1439	1.68
43	B₂	1370	1289	1.77
44	B₂	1305	1228	0.27
45	B₂	1292	1216	0.64
46	B₂	1208	1136	0.23
47	B₂	1100	1035	0.24
48	B₂	989	930	0.71
49	B₂	848	797	2.23
50	B₂	779	733	0.19
51	B₂	331	311	0.14

Unscaled Zero Point Vibrational Energy (zpe) 39653.6 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 37298.2 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 MP2/6-31+G**

A	B	C
0.12413	0.10793	0.09316

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.382
C2	0.000	1.128	0.339
C3	0.000	-1.128	0.339
C4	1.247	0.779	-0.491
C5	-1.247	0.779	-0.491
C6	-1.247	-0.779	-0.491
C7	1.247	-0.779	-0.491
H8	-0.891	0.000	2.015
H9	0.891	0.000	2.015
H10	0.000	2.148	0.727
H11	0.000	-2.148	0.727
H12	2.149	1.171	-0.016
H13	-2.149	-1.171	-0.016
H14	2.149	-1.171	-0.016
H15	-2.149	1.171	-0.016
H16	1.196	-1.201	-1.497
H17	-1.196	1.201	-1.497
H18	1.196	1.201	-1.497
H19	-1.196	-1.201	-1.497

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5365	1.5365	2.3812	2.3812	2.3812	2.3812	1.0928	1.0928	2.2452	2.2452	2.8187	2.8187	2.8187	2.8187	3.3405	3.3405	3.3405	3.3405
C2	1.5365		2.2562	1.5383	1.5383	2.4249	2.4249	2.2083	2.2083	1.0911	3.2987	2.1788	3.1670	3.1670	2.1788	3.1975	2.1918	2.1918	3.1975
C3	1.5365	2.2562		2.4249	2.4249	1.5383	1.5383	2.2083	2.2083	3.2987	1.0911	3.1670	2.1788	2.1788	3.1670	2.1918	3.1975	3.1975	2.1918
C4	2.3812	1.5383	2.4249		2.4946	2.9408	1.5573	3.3850	2.6487	2.2168	3.4063	1.0922	3.9449	2.1998	3.4520	2.2211	2.6757	1.0919	3.3016
C5	2.3812	1.5383	2.4249	2.4946		1.5573	2.9408	2.6487	3.3850	2.2168	3.4063	3.4520	2.1998	3.9449	1.0922	3.3016	1.0919	2.6757	2.2211
C6	2.3812	2.4249	1.5383	2.9408	1.5573		2.4946	2.6487	3.3850	3.4063	2.2168	3.9449	1.0922	3.4520	2.1998	2.6757	2.2211	3.3016	1.0919
C7	2.3812	2.4249	1.5383	1.5573	2.9408	2.4946		3.3850	2.6487	3.4063	2.2168	2.1998	3.4520	1.0922	3.9449	1.0919	3.3016	2.2211	2.6757
H8	1.0928	2.2083	2.2083	3.3850	2.6487	2.6487	3.3850		1.7810	2.6579	2.6579	3.8390	2.6613	3.8390	2.6613	4.2579	3.7242	4.2579	3.7242
H9	1.0928	2.2083	2.2083	2.6487	3.3850	3.3850	2.6487	1.7810		2.6579	2.6579	2.6613	3.8390	2.6613	3.8390	3.7242	4.2579	3.7242	4.2579
H10	2.2452	1.0911	3.2987	2.2168	2.2168	3.4063	3.4063	2.6579	2.6579		4.2953	2.4752	4.0229	4.0229	2.4752	4.1941	2.6966	2.6966	4.1941
H11	2.2452	3.2987	1.0911	3.4063	3.4063	2.2168	2.2168	2.6579	2.6579	4.2953		4.0229	2.4752	2.4752	4.0229	2.6966	4.1941	4.1941	2.6966
H12	2.8187	2.1788	3.1670	1.0922	3.4520	3.9449	2.1998	3.8390	2.6613	2.4752	4.0229		4.8949	2.3414	4.2986	2.9540	3.6583	1.7610	4.3598
H13	2.8187	3.1670	2.1788	3.9449	2.1998	1.0922	3.4520	2.6613	3.8390	4.0229	2.4752	4.8949		4.2986	2.3414	3.6583	2.9540	4.3598	1.7610
H14	2.8187	3.1670	2.1788	2.1998	3.9449	3.4520	1.0922	3.8390	2.6613	4.0229	2.4752	2.3414	4.2986		4.8949	1.7610	4.3598	2.9540	3.6583
H15	2.8187	2.1788	3.1670	3.4520	1.0922	2.1998	3.9449	2.6613	3.8390	2.4752	4.0229	4.2986	2.3414	4.8949		4.3598	1.7610	3.6583	2.9540
H16	3.3405	3.1975	2.1918	2.2211	3.3016	2.6757	1.0919	4.2579	3.7242	4.1941	2.6966	2.9540	3.6583	1.7610	4.3598		3.3901	2.4023	2.3920
H17	3.3405	2.1918	3.1975	2.6757	1.0919	2.2211	3.3016	3.7242	4.2579	2.6966	4.1941	3.6583	2.9540	4.3598	1.7610	3.3901		2.3920	2.4023
H18	3.3405	2.1918	3.1975	1.0919	2.6757	3.3016	2.2211	4.2579	3.7242	2.6966	4.1941	1.7610	4.3598	2.9540	3.6583	2.4023	2.3920		3.3901
H19	3.3405	3.1975	2.1918	3.3016	2.2211	1.0919	2.6757	3.7242	4.2579	4.1941	2.6966	4.3598	1.7610	3.6583	2.9540	2.3920	2.4023	3.3901

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.504	C1	C2	C5	101.504
C1	C2	H10	116.378	C1	C3	C6	101.504
C1	C3	C7	101.504	C1	C3	H11	116.378
C2	C1	C3	94.480	C2	C1	H8	113.174
C2	C1	H9	113.174	C2	C4	C7	103.130
C2	C4	H12	110.709	C2	C4	H18	111.762
C2	C5	C6	103.130	C2	C5	H15	110.709
C2	C5	H17	111.762	C3	C1	H8	113.174
C3	C1	H9	113.174	C3	C6	C5	103.130
C3	C6	H13	110.709	C3	C6	H19	111.762
C3	C7	C4	103.130	C3	C7	H14	110.709
C3	C7	H16	111.762	C4	C2	C5	108.354
C4	C2	H10	113.851	C4	C7	H14	111.037
C4	C7	H16	112.764	C5	C2	H10	113.851
C5	C6	H13	111.037	C5	C6	H19	112.764
C6	C3	C7	108.354	C6	C3	H11	113.851
C6	C5	H15	111.037	C6	C5	H17	112.764
C7	C3	H11	113.851	C7	C4	H12	111.037
C7	C4	H18	112.764	H8	C1	H9	109.150
H12	C4	H18	107.474	H13	C6	H19	107.474
H14	C7	H16	107.474	H15	C5	H17	107.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)