CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-272.190517
Energy at 298.15K	-272.205639
HF Energy	-272.190517
Nuclear repulsion energy	326.982467

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3042	34.95
2	A₁	3155	3039	23.20
3	A₁	3096	2982	7.61
4	A₁	3087	2974	31.89
5	A₁	1571	1514	1.49
6	A₁	1527	1471	11.93
7	A₁	1367	1317	3.71
8	A₁	1313	1265	2.48
9	A₁	1199	1155	1.76
10	A₁	1029	991	0.03
11	A₁	954	919	2.15
12	A₁	901	867	2.12
13	A₁	842	811	0.01
14	A₁	779	750	1.37
15	A₁	422	407	0.04
16	A₂	3128	3013	0.00
17	A₂	3084	2971	0.00
18	A₂	1529	1473	0.00
19	A₂	1356	1307	0.00
20	A₂	1337	1288	0.00
21	A₂	1273	1227	0.00
22	A₂	1175	1132	0.00
23	A₂	992	955	0.00
24	A₂	984	948	0.00
25	A₂	565	544	0.00
26	A₂	162	156	0.00
27	B₁	3152	3036	40.02
28	B₁	3146	3031	0.38
29	B₁	3096	2982	64.78
30	B₁	1546	1490	10.50
31	B₁	1377	1326	1.05
32	B₁	1255	1209	5.79
33	B₁	1171	1128	0.12
34	B₁	1071	1032	0.39
35	B₁	976	940	0.77
36	B₁	909	875	1.49
37	B₁	815	785	0.77
38	B₁	451	435	0.01
39	B₂	3149	3033	55.58
40	B₂	3131	3016	5.55
41	B₂	3083	2970	42.60
42	B₂	1544	1488	5.12
43	B₂	1372	1322	8.02
44	B₂	1333	1284	0.07
45	B₂	1305	1257	2.35
46	B₂	1199	1155	0.17
47	B₂	1115	1074	0.52
48	B₂	998	961	0.74
49	B₂	842	811	3.74
50	B₂	788	759	0.07
51	B₂	355	342	0.17

Unscaled Zero Point Vibrational Energy (zpe) 39580.3 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 38127.7 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 HSEh1PBE/3-21G

A	B	C
0.12211	0.10717	0.09268

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.396
C2	0.000	1.140	0.347
C3	0.000	-1.140	0.347
C4	1.247	0.783	-0.497
C5	-1.247	0.783	-0.497
C6	-1.247	-0.783	-0.497
C7	1.247	-0.783	-0.497
H8	-0.898	0.000	2.024
H9	0.898	0.000	2.024
H10	0.000	2.158	0.742
H11	0.000	-2.158	0.742
H12	2.155	1.180	-0.030
H13	-2.155	-1.180	-0.030
H14	2.155	-1.180	-0.030
H15	-2.155	1.180	-0.030
H16	1.177	-1.202	-1.507
H17	-1.177	1.202	-1.507
H18	1.177	1.202	-1.507
H19	-1.177	-1.202	-1.507

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5499	1.5499	2.3983	2.3983	2.3983	2.3983	1.0956	1.0956	2.2549	2.2549	2.8409	2.8409	2.8409	2.8409	3.3554	3.3554	3.3554	3.3554
C2	1.5499		2.2809	1.5477	1.5477	2.4424	2.4424	2.2183	2.2183	1.0913	3.3218	2.1882	3.1894	3.1894	2.1882	3.2109	2.1965	2.1965	3.2109
C3	1.5499	2.2809		2.4424	2.4424	1.5477	1.5477	2.2183	2.2183	3.3218	1.0913	3.1894	2.1882	2.1882	3.1894	2.1965	3.2109	3.2109	2.1965
C4	2.3983	1.5477	2.4424		2.4945	2.9448	1.5652	3.4015	2.6631	2.2318	3.4257	1.0959	3.9557	2.2125	3.4574	2.2282	2.6596	1.0958	3.2920
C5	2.3983	1.5477	2.4424	2.4945		1.5652	2.9448	2.6631	3.4015	2.2318	3.4257	3.4574	2.2125	3.9557	1.0959	3.2920	1.0958	2.6596	2.2282
C6	2.3983	2.4424	1.5477	2.9448	1.5652		2.4945	2.6631	3.4015	3.4257	2.2318	3.9557	1.0959	3.4574	2.2125	2.6596	2.2282	3.2920	1.0958
C7	2.3983	2.4424	1.5477	1.5652	2.9448	2.4945		3.4015	2.6631	3.4257	2.2318	2.2125	3.4574	1.0959	3.9557	1.0958	3.2920	2.2282	2.6596
H8	1.0956	2.2183	2.2183	3.4015	2.6631	2.6631	3.4015		1.7953	2.6660	2.6660	3.8642	2.6821	3.8642	2.6821	4.2684	3.7407	4.2684	3.7407
H9	1.0956	2.2183	2.2183	2.6631	3.4015	3.4015	2.6631	1.7953		2.6660	2.6660	2.6821	3.8642	2.6821	3.8642	3.7407	4.2684	3.7407	4.2684
H10	2.2549	1.0913	3.3218	2.2318	2.2318	3.4257	3.4257	2.6660	2.6660		4.3156	2.4891	4.0475	4.0475	2.4891	4.2109	2.7117	2.7117	4.2109
H11	2.2549	3.3218	1.0913	3.4257	3.4257	2.2318	2.2318	2.6660	2.6660	4.3156		4.0475	2.4891	2.4891	4.0475	2.7117	4.2109	4.2109	2.7117
H12	2.8409	2.1882	3.1894	1.0959	3.4574	3.9557	2.2125	3.8642	2.6821	2.4891	4.0475		4.9144	2.3603	4.3105	2.9691	3.6451	1.7717	4.3547
H13	2.8409	3.1894	2.1882	3.9557	2.2125	1.0959	3.4574	2.6821	3.8642	4.0475	2.4891	4.9144		4.3105	2.3603	3.6451	2.9691	4.3547	1.7717
H14	2.8409	3.1894	2.1882	2.2125	3.9557	3.4574	1.0959	3.8642	2.6821	4.0475	2.4891	2.3603	4.3105		4.9144	1.7717	4.3547	2.9691	3.6451
H15	2.8409	2.1882	3.1894	3.4574	1.0959	2.2125	3.9557	2.6821	3.8642	2.4891	4.0475	4.3105	2.3603	4.9144		4.3547	1.7717	3.6451	2.9691
H16	3.3554	3.2109	2.1965	2.2282	3.2920	2.6596	1.0958	4.2684	3.7407	4.2109	2.7117	2.9691	3.6451	1.7717	4.3547		3.3654	2.4049	2.3542
H17	3.3554	2.1965	3.2109	2.6596	1.0958	2.2282	3.2920	3.7407	4.2684	2.7117	4.2109	3.6451	2.9691	4.3547	1.7717	3.3654		2.3542	2.4049
H18	3.3554	2.1965	3.2109	1.0958	2.6596	3.2920	2.2282	4.2684	3.7407	2.7117	4.2109	1.7717	4.3547	2.9691	3.6451	2.4049	2.3542		3.3654
H19	3.3554	3.2109	2.1965	3.2920	2.2282	1.0958	2.6596	3.7407	4.2684	4.2109	2.7117	4.3547	1.7717	3.6451	2.9691	2.3542	2.4049	3.3654

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.476	C1	C2	C5	101.476
C1	C2	H10	116.169	C1	C3	C6	101.476
C1	C3	C7	101.476	C1	C3	H11	116.169
C2	C1	C3	94.759	C2	C1	H8	112.846
C2	C1	H9	112.846	C2	C4	C7	103.370
C2	C4	H12	110.570	C2	C4	H18	111.232
C2	C5	C6	103.370	C2	C5	H15	110.570
C2	C5	H17	111.232	C3	C1	H8	112.846
C3	C1	H9	112.846	C3	C6	C5	103.370
C3	C6	H13	110.570	C3	C6	H19	111.232
C3	C7	C4	103.370	C3	C7	H14	110.570
C3	C7	H16	111.232	C4	C2	C5	107.383
C4	C2	H10	114.380	C4	C7	H14	111.273
C4	C7	H16	112.529	C5	C2	H10	114.380
C5	C6	H13	111.273	C5	C6	H19	112.529
C6	C3	C7	107.383	C6	C3	H11	114.380
C6	C5	H15	111.273	C6	C5	H17	112.529
C7	C3	H11	114.380	C7	C4	H12	111.273
C7	C4	H18	112.529	H8	C1	H9	110.029
H12	C4	H18	107.875	H13	C6	H19	107.875
H14	C7	H16	107.875	H15	C5	H17	107.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)