CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-46.692554
Energy at 298.15K	-46.707460
Nuclear repulsion energy	175.665144

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3019	186.04
2	A₁	3103	3005	0.77
3	A₁	3052	2956	17.57
4	A₁	3044	2948	78.52
5	A₁	1535	1487	0.18
6	A₁	1507	1459	9.37
7	A₁	1346	1304	1.20
8	A₁	1281	1241	2.29
9	A₁	1160	1123	1.93
10	A₁	1013	981	0.05
11	A₁	929	900	4.64
12	A₁	879	851	4.20
13	A₁	818	792	0.07
14	A₁	754	730	1.67
15	A₁	399	387	0.12
16	A₂	3077	2979	0.00
17	A₂	3034	2938	0.00
18	A₂	1497	1450	0.00
19	A₂	1324	1282	0.00
20	A₂	1313	1272	0.00
21	A₂	1232	1193	0.00
22	A₂	1137	1101	0.00
23	A₂	971	941	0.00
24	A₂	949	919	0.00
25	A₂	544	527	0.00
26	A₂	160	155	0.00
27	B₁	3113	3015	120.53
28	B₁	3101	3003	0.72
29	B₁	3050	2953	150.29
30	B₁	1512	1464	7.47
31	B₁	1350	1307	0.01
32	B₁	1239	1200	6.55
33	B₁	1129	1094	0.29
34	B₁	1042	1009	0.31
35	B₁	962	931	1.70
36	B₁	894	865	2.63
37	B₁	793	768	1.31
38	B₁	445	431	0.01
39	B₂	3091	2993	105.26
40	B₂	3083	2985	57.19
41	B₂	3035	2939	72.64
42	B₂	1510	1463	3.34
43	B₂	1343	1301	4.00
44	B₂	1298	1257	0.30
45	B₂	1273	1233	0.79
46	B₂	1187	1150	0.32
47	B₂	1091	1057	0.39
48	B₂	975	945	0.95
49	B₂	819	794	5.52
50	B₂	760	736	0.08
51	B₂	337	327	0.14

Unscaled Zero Point Vibrational Energy (zpe) 38802.6 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 37576.5 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 B3LYP/CEP-31G

A	B	C
0.11977	0.10401	0.08987

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.409
C2	0.000	1.149	0.346
C3	0.000	-1.149	0.346
C4	1.271	0.793	-0.501
C5	-1.271	0.793	-0.501
C6	-1.271	-0.793	-0.501
C7	1.271	-0.793	-0.501
H8	-0.898	0.000	2.050
H9	0.898	0.000	2.050
H10	0.000	2.177	0.741
H11	0.000	-2.177	0.741
H12	2.185	1.191	-0.025
H13	-2.185	-1.191	-0.025
H14	2.185	-1.191	-0.025
H15	-2.185	1.191	-0.025
H16	1.217	-1.215	-1.519
H17	-1.217	1.215	-1.519
H18	1.217	1.215	-1.519
H19	-1.217	-1.215	-1.519

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5651	1.5651	2.4277	2.4277	2.4277	2.4277	1.1037	1.1037	2.2767	2.2767	2.8727	2.8727	2.8727	2.8727	3.3957	3.3957	3.3957	3.3957
C2	1.5651		2.2981	1.5687	1.5687	2.4714	2.4714	2.2429	2.2429	1.1007	3.3489	2.2172	3.2235	3.2235	2.2172	3.2481	2.2281	2.2281	3.2481
C3	1.5651	2.2981		2.4714	2.4714	1.5687	1.5687	2.2429	2.2429	3.3489	1.1007	3.2235	2.2172	2.2172	3.2235	2.2281	3.2481	3.2481	2.2281
C4	2.4277	1.5687	2.4714		2.5429	2.9975	1.5869	3.4417	2.6976	2.2521	3.4612	1.1043	4.0144	2.2362	3.5120	2.2528	2.7213	1.1035	3.3560
C5	2.4277	1.5687	2.4714	2.5429		1.5869	2.9975	2.6976	3.4417	2.2521	3.4612	3.5120	2.2362	4.0144	1.1043	3.3560	1.1035	2.7213	2.2528
C6	2.4277	2.4714	1.5687	2.9975	1.5869		2.5429	2.6976	3.4417	3.4612	2.2521	4.0144	1.1043	3.5120	2.2362	2.7213	2.2528	3.3560	1.1035
C7	2.4277	2.4714	1.5687	1.5869	2.9975	2.5429		3.4417	2.6976	3.4612	2.2521	2.2362	3.5120	1.1043	4.0144	1.1035	3.3560	2.2528	2.7213
H8	1.1037	2.2429	2.2429	3.4417	2.6976	2.6976	3.4417		1.7966	2.6941	2.6941	3.9034	2.7174	3.9034	2.7174	4.3232	3.7840	4.3232	3.7840
H9	1.1037	2.2429	2.2429	2.6976	3.4417	3.4417	2.6976	1.7966		2.6941	2.6941	2.7174	3.9034	2.7174	3.9034	3.7840	4.3232	3.7840	4.3232
H10	2.2767	1.1007	3.3489	2.2521	2.2521	3.4612	3.4612	2.6941	2.6941		4.3530	2.5168	4.0872	4.0872	2.5168	4.2536	2.7409	2.7409	4.2536
H11	2.2767	3.3489	1.1007	3.4612	3.4612	2.2521	2.2521	2.6941	2.6941	4.3530		4.0872	2.5168	2.5168	4.0872	2.7409	4.2536	4.2536	2.7409
H12	2.8727	2.2172	3.2235	1.1043	3.5120	4.0144	2.2362	3.9034	2.7174	2.5168	4.0872		4.9780	2.3825	4.3708	2.9935	3.7155	1.7805	4.4268
H13	2.8727	3.2235	2.2172	4.0144	2.2362	1.1043	3.5120	2.7174	3.9034	4.0872	2.5168	4.9780		4.3708	2.3825	3.7155	2.9935	4.4268	1.7805
H14	2.8727	3.2235	2.2172	2.2362	4.0144	3.5120	1.1043	3.9034	2.7174	4.0872	2.5168	2.3825	4.3708		4.9780	1.7805	4.4268	2.9935	3.7155
H15	2.8727	2.2172	3.2235	3.5120	1.1043	2.2362	4.0144	2.7174	3.9034	2.5168	4.0872	4.3708	2.3825	4.9780		4.4268	1.7805	3.7155	2.9935
H16	3.3957	3.2481	2.2281	2.2528	3.3560	2.7213	1.1035	4.3232	3.7840	4.2536	2.7409	2.9935	3.7155	1.7805	4.4268		3.4392	2.4306	2.4332
H17	3.3957	2.2281	3.2481	2.7213	1.1035	2.2528	3.3560	3.7840	4.3232	2.7409	4.2536	3.7155	2.9935	4.4268	1.7805	3.4392		2.4332	2.4306
H18	3.3957	2.2281	3.2481	1.1035	2.7213	3.3560	2.2528	4.3232	3.7840	2.7409	4.2536	1.7805	4.4268	2.9935	3.7155	2.4306	2.4332		3.4392
H19	3.3957	3.2481	2.2281	3.3560	2.2528	1.1035	2.7213	3.7840	4.3232	4.2536	2.7409	4.4268	1.7805	3.7155	2.9935	2.4332	2.4306	3.4392

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.553	C1	C2	C5	101.553
C1	C2	H10	116.225	C1	C3	C6	101.553
C1	C3	C7	101.553	C1	C3	H11	116.225
C2	C1	C3	94.476	C2	C1	H8	113.235
C2	C1	H9	113.235	C2	C4	C7	103.101
C2	C4	H12	110.893	C2	C4	H18	111.802
C2	C5	C6	103.101	C2	C5	H15	110.893
C2	C5	H17	111.802	C3	C1	H8	113.235
C3	C1	H9	113.235	C3	C6	C5	103.101
C3	C6	H13	110.893	C3	C6	H19	111.802
C3	C7	C4	103.101	C3	C7	H14	110.893
C3	C7	H16	111.802	C4	C2	C5	108.293
C4	C2	H10	113.907	C4	C7	H14	111.114
C4	C7	H16	112.474	C5	C2	H10	113.907
C5	C6	H13	111.114	C5	C6	H19	112.474
C6	C3	C7	108.293	C6	C3	H11	113.907
C6	C5	H15	111.114	C6	C5	H17	112.474
C7	C3	H11	113.907	C7	C4	H12	111.114
C7	C4	H18	112.474	H8	C1	H9	108.952
H12	C4	H18	107.498	H13	C6	H19	107.498
H14	C7	H16	107.498	H15	C5	H17	107.498

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.386
2	C	-0.041
3	C	-0.041
4	C	-0.369
5	C	-0.369
6	C	-0.369
7	C	-0.369
8	H	0.160
9	H	0.160
10	H	0.217
11	H	0.217
12	H	0.156
13	H	0.156
14	H	0.156
15	H	0.156
16	H	0.142
17	H	0.142
18	H	0.142
19	H	0.142

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	0.053	0.053
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.480	0.000	0.000
y	0.000	-44.924	0.000
z	0.000	0.000	-44.312

Traceless
	x	y	z
x	0.138	0.000	0.000
y	0.000	-0.528	0.000
z	0.000	0.000	0.390

Polar
3z²-r²	0.780
x²-y²	0.444
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	10.260	0.000	0.000
y	0.000	10.090	0.000
z	0.000	0.000	9.558

<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: B3LYP/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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)