CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-271.270394
Energy at 298.15K	-271.285352
Nuclear repulsion energy	323.554873

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2986	25.15
2	A₁	3102	2982	43.27
3	A₁	3050	2932	0.58
4	A₁	3045	2927	36.61
5	A₁	1586	1524	0.58
6	A₁	1552	1492	6.63
7	A₁	1368	1314	2.43
8	A₁	1309	1258	1.23
9	A₁	1199	1152	1.32
10	A₁	999	960	0.02
11	A₁	920	884	1.45
12	A₁	878	844	0.81
13	A₁	819	787	0.16
14	A₁	762	732	0.92
15	A₁	414	397	0.01
16	A₂	3075	2956	0.00
17	A₂	3036	2918	0.00
18	A₂	1551	1491	0.00
19	A₂	1361	1308	0.00
20	A₂	1328	1277	0.00
21	A₂	1276	1226	0.00
22	A₂	1177	1131	0.00
23	A₂	986	947	0.00
24	A₂	957	920	0.00
25	A₂	556	534	0.00
26	A₂	147	141	0.00
27	B₁	3103	2983	39.12
28	B₁	3094	2974	6.08
29	B₁	3048	2929	64.94
30	B₁	1565	1505	5.13
31	B₁	1383	1329	0.17
32	B₁	1255	1206	3.11
33	B₁	1168	1122	0.26
34	B₁	1061	1020	0.43
35	B₁	954	917	0.28
36	B₁	867	834	0.72
37	B₁	818	786	0.42
38	B₁	446	428	0.00
39	B₂	3097	2977	55.13
40	B₂	3080	2960	6.71
41	B₂	3036	2918	40.11
42	B₂	1562	1501	2.12
43	B₂	1372	1318	3.48
44	B₂	1337	1285	0.27
45	B₂	1304	1253	0.74
46	B₂	1196	1150	0.17
47	B₂	1112	1069	0.43
48	B₂	976	938	0.57
49	B₂	804	772	2.38
50	B₂	768	738	0.07
51	B₂	333	320	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39147.6 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 37624.8 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 QCISD/3-21G*

A	B	C
0.11951	0.10478	0.09048

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.412
C2	0.000	1.152	0.351
C3	0.000	-1.152	0.351
C4	1.263	0.795	-0.503
C5	-1.263	0.795	-0.503
C6	-1.263	-0.795	-0.503
C7	1.263	-0.795	-0.503
H8	-0.902	0.000	2.039
H9	0.902	0.000	2.039
H10	0.000	2.176	0.742
H11	0.000	-2.176	0.742
H12	2.175	1.182	-0.026
H13	-2.175	-1.182	-0.026
H14	2.175	-1.182	-0.026
H15	-2.175	1.182	-0.026
H16	1.193	-1.211	-1.517
H17	-1.193	1.211	-1.517
H18	1.193	1.211	-1.517
H19	-1.193	-1.211	-1.517

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5661	1.5661	2.4282	2.4282	2.4282	2.4282	1.0990	1.0990	2.2765	2.2765	2.8632	2.8632	2.8632	2.8632	3.3873	3.3873	3.3873	3.3873
C2	1.5661		2.3040	1.5665	1.5665	2.4729	2.4729	2.2341	2.2341	1.0959	3.3506	2.2081	3.2125	3.2125	2.2081	3.2405	2.2180	2.2180	3.2405
C3	1.5661	2.3040		2.4729	2.4729	1.5665	1.5665	2.2341	2.2341	3.3506	1.0959	3.2125	2.2081	2.2081	3.2125	2.2180	3.2405	3.2405	2.2180
C4	2.4282	1.5665	2.4729		2.5267	2.9849	1.5891	3.4332	2.6882	2.2483	3.4597	1.0996	3.9947	2.2281	3.4932	2.2487	2.6904	1.0986	3.3298
C5	2.4282	1.5665	2.4729	2.5267		1.5891	2.9849	2.6882	3.4332	2.2483	3.4597	3.4932	2.2281	3.9947	1.0996	3.3298	1.0986	2.6904	2.2487
C6	2.4282	2.4729	1.5665	2.9849	1.5891		2.5267	2.6882	3.4332	3.4597	2.2483	3.9947	1.0996	3.4932	2.2281	2.6904	2.2487	3.3298	1.0986
C7	2.4282	2.4729	1.5665	1.5891	2.9849	2.5267		3.4332	2.6882	3.4597	2.2483	2.2281	3.4932	1.0996	3.9947	1.0986	3.3298	2.2487	2.6904
H8	1.0990	2.2341	2.2341	3.4332	2.6882	2.6882	3.4332		1.8047	2.6890	2.6890	3.8905	2.6989	3.8905	2.6989	4.3024	3.7686	4.3024	3.7686
H9	1.0990	2.2341	2.2341	2.6882	3.4332	3.4332	2.6882	1.8047		2.6890	2.6890	2.6989	3.8905	2.6989	3.8905	3.7686	4.3024	3.7686	4.3024
H10	2.2765	1.0959	3.3506	2.2483	2.2483	3.4597	3.4597	2.6890	2.6890		4.3514	2.5123	4.0736	4.0736	2.5123	4.2429	2.7314	2.7314	4.2429
H11	2.2765	3.3506	1.0959	3.4597	3.4597	2.2483	2.2483	2.6890	2.6890	4.3514		4.0736	2.5123	2.5123	4.0736	2.7314	4.2429	4.2429	2.7314
H12	2.8632	2.2081	3.2125	1.0996	3.4932	3.9947	2.2281	3.8905	2.6989	2.5123	4.0736		4.9512	2.3631	4.3509	2.9855	3.6842	1.7856	4.3930
H13	2.8632	3.2125	2.2081	3.9947	2.2281	1.0996	3.4932	2.6989	3.8905	4.0736	2.5123	4.9512		4.3509	2.3631	3.6842	2.9855	4.3930	1.7856
H14	2.8632	3.2125	2.2081	2.2281	3.9947	3.4932	1.0996	3.8905	2.6989	4.0736	2.5123	2.3631	4.3509		4.9512	1.7856	4.3930	2.9855	3.6842
H15	2.8632	2.2081	3.2125	3.4932	1.0996	2.2281	3.9947	2.6989	3.8905	2.5123	4.0736	4.3509	2.3631	4.9512		4.3930	1.7856	3.6842	2.9855
H16	3.3873	3.2405	2.2180	2.2487	3.3298	2.6904	1.0986	4.3024	3.7686	4.2429	2.7314	2.9855	3.6842	1.7856	4.3930		3.4009	2.4225	2.3870
H17	3.3873	2.2180	3.2405	2.6904	1.0986	2.2487	3.3298	3.7686	4.3024	2.7314	4.2429	3.6842	2.9855	4.3930	1.7856	3.4009		2.3870	2.4225
H18	3.3873	2.2180	3.2405	1.0986	2.6904	3.3298	2.2487	4.3024	3.7686	2.7314	4.2429	1.7856	4.3930	2.9855	3.6842	2.4225	2.3870		3.4009
H19	3.3873	3.2405	2.2180	3.3298	2.2487	1.0986	2.6904	3.7686	4.3024	4.2429	2.7314	4.3930	1.7856	3.6842	2.9855	2.3870	2.4225	3.4009

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.634	C1	C2	C5	101.634
C1	C2	H10	116.448	C1	C3	C6	101.634
C1	C3	C7	101.634	C1	C3	H11	116.448
C2	C1	C3	94.712	C2	C1	H8	112.748
C2	C1	H9	112.748	C2	C4	C7	103.190
C2	C4	H12	110.615	C2	C4	H18	111.447
C2	C5	C6	103.190	C2	C5	H15	110.615
C2	C5	H17	111.447	C3	C1	H8	112.748
C3	C1	H9	112.748	C3	C6	C5	103.190
C3	C6	H13	110.615	C3	C6	H19	111.447
C3	C7	C4	103.190	C3	C7	H14	110.615
C3	C7	H16	111.447	C4	C2	C5	107.508
C4	C2	H10	114.067	C4	C7	H14	110.607
C4	C7	H16	112.291	C5	C2	H10	114.067
C5	C6	H13	110.607	C5	C6	H19	112.291
C6	C3	C7	107.508	C6	C3	H11	114.067
C6	C5	H15	110.607	C6	C5	H17	112.291
C7	C3	H11	114.067	C7	C4	H12	110.607
C7	C4	H18	112.291	H8	C1	H9	110.390
H12	C4	H18	108.639	H13	C6	H19	108.639
H14	C7	H16	108.639	H15	C5	H17	108.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)