CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-268.893824
Energy at 298.15K	-268.909190
Nuclear repulsion energy	327.376833

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3740	3054	6.20
2	A₁	3686	3010	0.86
3	A₁	3620	2956	0.90
4	A₁	3618	2954	2.61
5	A₁	1853	1513	0.02
6	A₁	1829	1494	0.00
7	A₁	1655	1352	0.96
8	A₁	1589	1298	1.61
9	A₁	1385	1131	0.84
10	A₁	1222	997	0.00
11	A₁	1115	910	0.00
12	A₁	1054	860	0.33
13	A₁	967	790	0.11
14	A₁	894	730	0.85
15	A₁	455	371	0.01
16	A₂	3732	3047	0.00
17	A₂	3612	2949	0.00
18	A₂	1823	1488	0.00
19	A₂	1651	1348	0.00
20	A₂	1572	1284	0.00
21	A₂	1480	1208	0.00
22	A₂	1347	1100	0.00
23	A₂	1167	953	0.00
24	A₂	1148	937	0.00
25	A₂	648	529	0.00
26	A₂	188	154	0.00
27	B₁	3748	3060	3.85
28	B₁	3737	3051	1.71
29	B₁	3620	2955	6.76
30	B₁	1842	1504	0.02
31	B₁	1634	1334	11.26
32	B₁	1568	1280	0.21
33	B₁	1331	1086	0.15
34	B₁	1261	1030	0.14
35	B₁	1155	943	0.30
36	B₁	1090	890	0.03
37	B₁	939	766	0.19
38	B₁	506	413	0.06
39	B₂	3734	3049	0.00
40	B₂	3681	3005	5.05
41	B₂	3612	2949	6.32
42	B₂	1831	1495	0.17
43	B₂	1657	1353	1.51
44	B₂	1570	1282	0.42
45	B₂	1546	1262	0.04
46	B₂	1459	1192	0.18
47	B₂	1300	1061	0.00
48	B₂	1161	948	0.02
49	B₂	992	810	0.03
50	B₂	901	735	0.00
51	B₂	382	312	0.06

Unscaled Zero Point Vibrational Energy (zpe) 46650.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 38090.5 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 HF/STO-3G

A	B	C
0.12329	0.10658	0.09239

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.393
C2	0.000	1.133	0.343
C3	0.000	-1.133	0.343
C4	1.257	0.780	-0.495
C5	-1.257	0.780	-0.495
C6	-1.257	-0.780	-0.495
C7	1.257	-0.780	-0.495
H8	-0.887	0.000	2.021
H9	0.887	0.000	2.021
H10	0.000	2.149	0.728
H11	0.000	-2.149	0.728
H12	2.155	1.168	-0.022
H13	-2.155	-1.168	-0.022
H14	2.155	-1.168	-0.022
H15	-2.155	1.168	-0.022
H16	1.205	-1.192	-1.499
H17	-1.205	1.192	-1.499
H18	1.205	1.192	-1.499
H19	-1.205	-1.192	-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		1.5446	1.5446	2.3982	2.3982	2.3982	2.3982	1.0864	1.0864	2.2498	2.2498	2.8299	2.8299	2.8299	2.8299	3.3521	3.3521	3.3521	3.3521
C2	1.5446		2.2653	1.5510	1.5510	2.4368	2.4368	2.2102	2.2102	1.0874	3.3046	2.1856	3.1732	3.1732	2.1856	3.2014	2.2016	2.2016	3.2014
C3	1.5446	2.2653		2.4368	2.4368	1.5510	1.5510	2.2102	2.2102	3.3046	1.0874	3.1732	2.1856	2.1856	3.1732	2.2016	3.2014	3.2014	2.2016
C4	2.3982	1.5510	2.4368		2.5133	2.9578	1.5594	3.3957	2.6597	2.2253	3.4140	1.0870	3.9568	2.1965	3.4660	2.2134	2.6903	1.0867	3.3100
C5	2.3982	1.5510	2.4368	2.5133		1.5594	2.9578	2.6597	3.3957	2.2253	3.4140	3.4660	2.1965	3.9568	1.0870	3.3100	1.0867	2.6903	2.2134
C6	2.3982	2.4368	1.5510	2.9578	1.5594		2.5133	2.6597	3.3957	3.4140	2.2253	3.9568	1.0870	3.4660	2.1965	2.6903	2.2134	3.3100	1.0867
C7	2.3982	2.4368	1.5510	1.5594	2.9578	2.5133		3.3957	2.6597	3.4140	2.2253	2.1965	3.4660	1.0870	3.9568	1.0867	3.3100	2.2134	2.6903
H8	1.0864	2.2102	2.2102	3.3957	2.6597	2.6597	3.3957		1.7733	2.6601	2.6601	3.8452	2.6728	3.8452	2.6728	4.2644	3.7298	4.2644	3.7298
H9	1.0864	2.2102	2.2102	2.6597	3.3957	3.3957	2.6597	1.7733		2.6601	2.6601	2.6728	3.8452	2.6728	3.8452	3.7298	4.2644	3.7298	4.2644
H10	2.2498	1.0874	3.3046	2.2253	2.2253	3.4140	3.4140	2.6601	2.6601		4.2988	2.4836	4.0263	4.0263	2.4836	4.1928	2.7072	2.7072	4.1928
H11	2.2498	3.3046	1.0874	3.4140	3.4140	2.2253	2.2253	2.6601	2.6601	4.2988		4.0263	2.4836	2.4836	4.0263	2.7072	4.1928	4.1928	2.7072
H12	2.8299	2.1856	3.1732	1.0870	3.4660	3.9568	2.1965	3.8452	2.6728	2.4836	4.0263		4.9021	2.3362	4.3096	2.9422	3.6703	1.7566	4.3637
H13	2.8299	3.1732	2.1856	3.9568	2.1965	1.0870	3.4660	2.6728	3.8452	4.0263	2.4836	4.9021		4.3096	2.3362	3.6703	2.9422	4.3637	1.7566
H14	2.8299	3.1732	2.1856	2.1965	3.9568	3.4660	1.0870	3.8452	2.6728	4.0263	2.4836	2.3362	4.3096		4.9021	1.7566	4.3637	2.9422	3.6703
H15	2.8299	2.1856	3.1732	3.4660	1.0870	2.1965	3.9568	2.6728	3.8452	2.4836	4.0263	4.3096	2.3362	4.9021		4.3637	1.7566	3.6703	2.9422
H16	3.3521	3.2014	2.2016	2.2134	3.3100	2.6903	1.0867	4.2644	3.7298	4.1928	2.7072	2.9422	3.6703	1.7566	4.3637		3.3902	2.3846	2.4098
H17	3.3521	2.2016	3.2014	2.6903	1.0867	2.2134	3.3100	3.7298	4.2644	2.7072	4.1928	3.6703	2.9422	4.3637	1.7566	3.3902		2.4098	2.3846
H18	3.3521	2.2016	3.2014	1.0867	2.6903	3.3100	2.2134	4.2644	3.7298	2.7072	4.1928	1.7566	4.3637	2.9422	3.6703	2.3846	2.4098		3.3902
H19	3.3521	3.2014	2.2016	3.3100	2.2134	1.0867	2.6903	3.7298	4.2644	4.1928	2.7072	4.3637	1.7566	3.6703	2.9422	2.4098	2.3846	3.3902

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.557	C1	C2	C5	101.557
C1	C2	H10	116.389	C1	C3	C6	101.557
C1	C3	C7	101.557	C1	C3	H11	116.389
C2	C1	C3	94.326	C2	C1	H8	113.138
C2	C1	H9	113.138	C2	C4	C7	103.155
C2	C4	H12	110.662	C2	C4	H18	111.961
C2	C5	C6	103.155	C2	C5	H15	110.662
C2	C5	H17	111.961	C3	C1	H8	113.138
C3	C1	H9	113.138	C3	C6	C5	103.155
C3	C6	H13	110.662	C3	C6	H19	111.961
C3	C7	C4	103.155	C3	C7	H14	110.662
C3	C7	H16	111.961	C4	C2	C5	108.239
C4	C2	H10	113.850	C4	C7	H14	110.936
C4	C7	H16	112.316	C5	C2	H10	113.850
C5	C6	H13	110.936	C5	C6	H19	112.316
C6	C3	C7	108.239	C6	C3	H11	113.850
C6	C5	H15	110.936	C6	C5	H17	112.316
C7	C3	H11	113.850	C7	C4	H12	110.936
C7	C4	H18	112.316	H8	C1	H9	109.391
H12	C4	H18	107.823	H13	C6	H19	107.823
H14	C7	H16	107.823	H15	C5	H17	107.823

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.031
3	C	-0.031
4	C	-0.108
5	C	-0.108
6	C	-0.108
7	C	-0.108
8	H	0.050
9	H	0.050
10	H	0.049
11	H	0.049
12	H	0.051
13	H	0.051
14	H	0.051
15	H	0.051
16	H	0.051
17	H	0.051
18	H	0.051
19	H	0.051

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	0.021	0.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.845	0.000	0.000
y	0.000	-43.095	0.000
z	0.000	0.000	-42.687

Traceless
	x	y	z
x	0.046	0.000	0.000
y	0.000	-0.329	0.000
z	0.000	0.000	0.283

Polar
3z²-r²	0.566
x²-y²	0.251
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	5.425	0.000	0.000
y	0.000	5.215	0.000
z	0.000	0.000	5.128

<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/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)