CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-45.398966
Energy at 298.15K	-45.414282
Nuclear repulsion energy	177.889819

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	2950	209.39
2	A₁	3273	2939	2.23
3	A₁	3233	2904	27.99
4	A₁	3219	2891	70.16
5	A₁	1665	1495	0.02
6	A₁	1636	1469	2.68
7	A₁	1484	1332	0.25
8	A₁	1425	1280	0.83
9	A₁	1267	1138	0.90
10	A₁	1083	972	0.01
11	A₁	997	895	1.89
12	A₁	942	846	1.61
13	A₁	876	787	0.02
14	A₁	811	729	0.95
15	A₁	423	380	0.00
16	A₂	3250	2919	0.00
17	A₂	3215	2887	0.00
18	A₂	1615	1451	0.00
19	A₂	1478	1327	0.00
20	A₂	1423	1278	0.00
21	A₂	1345	1208	0.00
22	A₂	1234	1108	0.00
23	A₂	1042	936	0.00
24	A₂	1020	916	0.00
25	A₂	578	519	0.00
26	A₂	157	141	0.00
27	B₁	3278	2944	115.61
28	B₁	3267	2934	15.16
29	B₁	3232	2902	158.33
30	B₁	1643	1475	2.17
31	B₁	1474	1324	1.54
32	B₁	1391	1249	2.26
33	B₁	1210	1086	0.10
34	B₁	1122	1007	0.26
35	B₁	1043	937	1.01
36	B₁	965	867	0.90
37	B₁	846	759	0.35
38	B₁	473	424	0.02
39	B₂	3263	2930	127.75
40	B₂	3257	2925	76.93
41	B₂	3217	2889	67.57
42	B₂	1630	1463	0.48
43	B₂	1480	1329	0.11
44	B₂	1404	1261	0.17
45	B₂	1403	1260	0.52
46	B₂	1318	1184	0.29
47	B₂	1182	1061	0.24
48	B₂	1034	929	0.80
49	B₂	882	792	2.64
50	B₂	822	738	0.10
51	B₂	353	317	0.05

Unscaled Zero Point Vibrational Energy (zpe) 41581.7 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 37340.4 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 HF/CEP-31G*

A	B	C
0.12308	0.10667	0.09206

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.388
C2	0.000	1.134	0.339
C3	0.000	-1.134	0.339
C4	1.257	0.783	-0.493
C5	-1.257	0.783	-0.493
C6	-1.257	-0.783	-0.493
C7	1.257	-0.783	-0.493
H8	-0.887	0.000	2.024
H9	0.887	0.000	2.024
H10	0.000	2.151	0.728
H11	0.000	-2.151	0.728
H12	2.158	1.173	-0.017
H13	-2.158	-1.173	-0.017
H14	2.158	-1.173	-0.017
H15	-2.158	1.173	-0.017
H16	1.214	-1.204	-1.499
H17	-1.214	1.204	-1.499
H18	1.214	1.204	-1.499
H19	-1.214	-1.204	-1.499

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5443	1.5443	2.3942	2.3942	2.3942	2.3942	1.0916	1.0916	2.2499	2.2499	2.8295	2.8295	2.8295	2.8295	3.3548	3.3548	3.3548	3.3548
C2	1.5443		2.2676	1.5478	1.5478	2.4389	2.4389	2.2160	2.2160	1.0887	3.3075	2.1872	3.1789	3.1789	2.1872	3.2120	2.2036	2.2036	3.2120
C3	1.5443	2.2676		2.4389	2.4389	1.5478	1.5478	2.2160	2.2160	3.3075	1.0887	3.1789	2.1872	2.1872	3.1789	2.2036	3.2120	3.2120	2.2036
C4	2.3942	1.5478	2.4389		2.5133	2.9616	1.5667	3.3981	2.6624	2.2228	3.4176	1.0912	3.9639	2.2062	3.4693	2.2276	2.7000	1.0905	3.3261
C5	2.3942	1.5478	2.4389	2.5133		1.5667	2.9616	2.6624	3.3981	2.2228	3.4176	3.4693	2.2062	3.9639	1.0912	3.3261	1.0905	2.7000	2.2276
C6	2.3942	2.4389	1.5478	2.9616	1.5667		2.5133	2.6624	3.3981	3.4176	2.2228	3.9639	1.0912	3.4693	2.2062	2.7000	2.2276	3.3261	1.0905
C7	2.3942	2.4389	1.5478	1.5667	2.9616	2.5133		3.3981	2.6624	3.4176	2.2228	2.2062	3.4693	1.0912	3.9639	1.0905	3.3261	2.2276	2.7000
H8	1.0916	2.2160	2.2160	3.3981	2.6624	2.6624	3.3981		1.7739	2.6633	2.6633	3.8487	2.6754	3.8487	2.6754	4.2746	3.7372	4.2746	3.7372
H9	1.0916	2.2160	2.2160	2.6624	3.3981	3.3981	2.6624	1.7739		2.6633	2.6633	2.6754	3.8487	2.6754	3.8487	3.7372	4.2746	3.7372	4.2746
H10	2.2499	1.0887	3.3075	2.2228	2.2228	3.4176	3.4176	2.6633	2.6633		4.3017	2.4831	4.0324	4.0324	2.4831	4.2055	2.7066	2.7066	4.2055
H11	2.2499	3.3075	1.0887	3.4176	3.4176	2.2228	2.2228	2.6633	2.6633	4.3017		4.0324	2.4831	2.4831	4.0324	2.7066	4.2055	4.2055	2.7066
H12	2.8295	2.1872	3.1789	1.0912	3.4693	3.9639	2.2062	3.8487	2.6754	2.4831	4.0324		4.9120	2.3467	4.3152	2.9561	3.6825	1.7569	4.3832
H13	2.8295	3.1789	2.1872	3.9639	2.2062	1.0912	3.4693	2.6754	3.8487	4.0324	2.4831	4.9120		4.3152	2.3467	3.6825	2.9561	4.3832	1.7569
H14	2.8295	3.1789	2.1872	2.2062	3.9639	3.4693	1.0912	3.8487	2.6754	4.0324	2.4831	2.3467	4.3152		4.9120	1.7569	4.3832	2.9561	3.6825
H15	2.8295	2.1872	3.1789	3.4693	1.0912	2.2062	3.9639	2.6754	3.8487	2.4831	4.0324	4.3152	2.3467	4.9120		4.3832	1.7569	3.6825	2.9561
H16	3.3548	3.2120	2.2036	2.2276	3.3261	2.7000	1.0905	4.2746	3.7372	4.2055	2.7066	2.9561	3.6825	1.7569	4.3832		3.4194	2.4084	2.4273
H17	3.3548	2.2036	3.2120	2.7000	1.0905	2.2276	3.3261	3.7372	4.2746	2.7066	4.2055	3.6825	2.9561	4.3832	1.7569	3.4194		2.4273	2.4084
H18	3.3548	2.2036	3.2120	1.0905	2.7000	3.3261	2.2276	4.2746	3.7372	2.7066	4.2055	1.7569	4.3832	2.9561	3.6825	2.4084	2.4273		3.4194
H19	3.3548	3.2120	2.2036	3.3261	2.2276	1.0905	2.7000	3.7372	4.2746	4.2055	2.7066	4.3832	1.7569	3.6825	2.9561	2.4273	2.4084	3.4194

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.485	C1	C2	C5	101.485
C1	C2	H10	116.337	C1	C3	C6	101.485
C1	C3	C7	101.485	C1	C3	H11	116.337
C2	C1	C3	94.476	C2	C1	H8	113.313
C2	C1	H9	113.313	C2	C4	C7	103.087
C2	C4	H12	110.764	C2	C4	H18	112.121
C2	C5	C6	103.087	C2	C5	H15	110.764
C2	C5	H17	112.121	C3	C1	H8	113.313
C3	C1	H9	113.313	C3	C6	C5	103.087
C3	C6	H13	110.764	C3	C6	H19	112.121
C3	C7	C4	103.087	C3	C7	H14	110.764
C3	C7	H16	112.121	C4	C2	C5	108.564
C4	C2	H10	113.797	C4	C7	H14	110.941
C4	C7	H16	112.702	C5	C2	H10	113.797
C5	C6	H13	110.941	C5	C6	H19	112.702
C6	C3	C7	108.564	C6	C3	H11	113.797
C6	C5	H15	110.941	C6	C5	H17	112.702
C7	C3	H11	113.797	C7	C4	H12	110.941
C7	C4	H18	112.702	H8	C1	H9	108.693
H12	C4	H18	107.275	H13	C6	H19	107.275
H14	C7	H16	107.275	H15	C5	H17	107.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.349
2	C	-0.019
3	C	-0.019
4	C	-0.321
5	C	-0.321
6	C	-0.321
7	C	-0.321
8	H	0.134
9	H	0.134
10	H	0.201
11	H	0.201
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.120
17	H	0.120
18	H	0.120
19	H	0.120

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.069	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.132	0.000	0.000
y	0.000	-45.436	0.000
z	0.000	0.000	-44.821

Traceless
	x	y	z
x	-0.004	0.000	0.000
y	0.000	-0.459	0.000
z	0.000	0.000	0.463

Polar
3z²-r²	0.926
x²-y²	0.304
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.839	0.000	0.000
y	0.000	9.710	0.000
z	0.000	0.000	9.193

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₂ (Norbornane)

using model chemistry: HF/CEP-31G*

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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)