CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-273.968491
Energy at 298.15K	-273.983466
Nuclear repulsion energy	326.828099

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	2986	104.17
2	A₁	3104	2981	0.06
3	A₁	3063	2941	10.01
4	A₁	3054	2933	47.76
5	A₁	1556	1494	0.07
6	A₁	1522	1462	3.69
7	A₁	1365	1311	0.28
8	A₁	1302	1250	0.81
9	A₁	1177	1130	1.04
10	A₁	1011	970	0.04
11	A₁	935	897	0.74
12	A₁	888	853	0.79
13	A₁	827	794	0.01
14	A₁	762	732	0.66
15	A₁	406	390	0.00
16	A₂	3083	2961	0.00
17	A₂	3051	2930	0.00
18	A₂	1514	1454	0.00
19	A₂	1344	1290	0.00
20	A₂	1321	1268	0.00
21	A₂	1252	1202	0.00
22	A₂	1152	1106	0.00
23	A₂	974	936	0.00
24	A₂	965	927	0.00
25	A₂	550	528	0.00
26	A₂	171	164	0.00
27	B₁	3105	2981	66.68
28	B₁	3098	2975	5.86
29	B₁	3062	2940	86.67
30	B₁	1533	1472	2.88
31	B₁	1367	1313	0.96
32	B₁	1254	1204	1.72
33	B₁	1140	1095	0.16
34	B₁	1048	1007	0.16
35	B₁	968	930	0.39
36	B₁	903	867	0.53
37	B₁	812	780	0.23
38	B₁	454	436	0.02
39	B₂	3099	2976	95.86
40	B₂	3086	2964	13.29
41	B₂	3051	2930	52.47
42	B₂	1527	1466	0.48
43	B₂	1365	1310	0.09
44	B₂	1305	1253	0.02
45	B₂	1289	1237	0.46
46	B₂	1199	1152	0.31
47	B₂	1104	1060	0.04
48	B₂	970	932	0.23
49	B₂	827	794	1.04
50	B₂	769	738	0.01
51	B₂	343	329	0.11

Unscaled Zero Point Vibrational Energy (zpe) 39065.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 37515.0 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/6-31G*

A	B	C
0.12292	0.10662	0.09208

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.389
C2	0.000	1.134	0.340
C3	0.000	-1.134	0.340
C4	1.256	0.783	-0.494
C5	-1.256	0.783	-0.494
C6	-1.256	-0.783	-0.494
C7	1.256	-0.783	-0.494
H8	-0.891	0.000	2.028
H9	0.891	0.000	2.028
H10	0.000	2.156	0.731
H11	0.000	-2.156	0.731
H12	2.161	1.177	-0.018
H13	-2.161	-1.177	-0.018
H14	2.161	-1.177	-0.018
H15	-2.161	1.177	-0.018
H16	1.210	-1.206	-1.503
H17	-1.210	1.206	-1.503
H18	1.210	1.206	-1.503
H19	-1.210	-1.206	-1.503

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	2.3943	2.3943	2.3943	2.3943	1.0968	1.0968	2.2539	2.2539	2.8347	2.8347	2.8347	2.8347	3.3588	3.3588	3.3588	3.3588
C2	1.5443		2.2671	1.5476	1.5476	2.4380	2.4380	2.2201	2.2201	1.0943	3.3124	2.1912	3.1840	3.1840	2.1912	3.2149	2.2058	2.2058	3.2149
C3	1.5443	2.2671		2.4380	2.4380	1.5476	1.5476	2.2201	2.2201	3.3124	1.0943	3.1840	2.1912	2.1912	3.1840	2.2058	3.2149	3.2149	2.2058
C4	2.3943	1.5476	2.4380		2.5115	2.9594	1.5653	3.4030	2.6654	2.2275	3.4220	1.0962	3.9677	2.2104	3.4725	2.2310	2.6975	1.0958	3.3246
C5	2.3943	1.5476	2.4380	2.5115		1.5653	2.9594	2.6654	3.4030	2.2275	3.4220	3.4725	2.2104	3.9677	1.0962	3.3246	1.0958	2.6975	2.2310
C6	2.3943	2.4380	1.5476	2.9594	1.5653		2.5115	2.6654	3.4030	3.4220	2.2275	3.9677	1.0962	3.4725	2.2104	2.6975	2.2310	3.3246	1.0958
C7	2.3943	2.4380	1.5476	1.5653	2.9594	2.5115		3.4030	2.6654	3.4220	2.2275	2.2104	3.4725	1.0962	3.9677	1.0958	3.3246	2.2310	2.6975
H8	1.0968	2.2201	2.2201	3.4030	2.6654	2.6654	3.4030		1.7824	2.6691	2.6691	3.8586	2.6804	3.8586	2.6804	4.2823	3.7451	4.2823	3.7451
H9	1.0968	2.2201	2.2201	2.6654	3.4030	3.4030	2.6654	1.7824		2.6691	2.6691	2.6804	3.8586	2.6804	3.8586	3.7451	4.2823	3.7451	4.2823
H10	2.2539	1.0943	3.3124	2.2275	2.2275	3.4220	3.4220	2.6691	2.6691		4.3114	2.4880	4.0421	4.0421	2.4880	4.2140	2.7121	2.7121	4.2140
H11	2.2539	3.3124	1.0943	3.4220	3.4220	2.2275	2.2275	2.6691	2.6691	4.3114		4.0421	2.4880	2.4880	4.0421	2.7121	4.2140	4.2140	2.7121
H12	2.8347	2.1912	3.1840	1.0962	3.4725	3.9677	2.2104	3.8586	2.6804	2.4880	4.0421		4.9219	2.3538	4.3226	2.9650	3.6837	1.7642	4.3873
H13	2.8347	3.1840	2.1912	3.9677	2.2104	1.0962	3.4725	2.6804	3.8586	4.0421	2.4880	4.9219		4.3226	2.3538	3.6837	2.9650	4.3873	1.7642
H14	2.8347	3.1840	2.1912	2.2104	3.9677	3.4725	1.0962	3.8586	2.6804	4.0421	2.4880	2.3538	4.3226		4.9219	1.7642	4.3873	2.9650	3.6837
H15	2.8347	2.1912	3.1840	3.4725	1.0962	2.2104	3.9677	2.6804	3.8586	2.4880	4.0421	4.3226	2.3538	4.9219		4.3873	1.7642	3.6837	2.9650
H16	3.3588	3.2149	2.2058	2.2310	3.3246	2.6975	1.0958	4.2823	3.7451	4.2140	2.7121	2.9650	3.6837	1.7642	4.3873		3.4167	2.4127	2.4192
H17	3.3588	2.2058	3.2149	2.6975	1.0958	2.2310	3.3246	3.7451	4.2823	2.7121	4.2140	3.6837	2.9650	4.3873	1.7642	3.4167		2.4192	2.4127
H18	3.3588	2.2058	3.2149	1.0958	2.6975	3.3246	2.2310	4.2823	3.7451	2.7121	4.2140	1.7642	4.3873	2.9650	3.6837	2.4127	2.4192		3.4167
H19	3.3588	3.2149	2.2058	3.3246	2.2310	1.0958	2.6975	3.7451	4.2823	4.2140	2.7121	4.3873	1.7642	3.6837	2.9650	2.4192	2.4127	3.4167

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.500	C1	C2	C5	101.500
C1	C2	H10	116.296	C1	C3	C6	101.500
C1	C3	C7	101.500	C1	C3	H11	116.296
C2	C1	C3	94.449	C2	C1	H8	113.318
C2	C1	H9	113.318	C2	C4	C7	103.106
C2	C4	H12	110.795	C2	C4	H18	111.986
C2	C5	C6	103.106	C2	C5	H15	110.795
C2	C5	H17	111.986	C3	C1	H8	113.318
C3	C1	H9	113.318	C3	C6	C5	103.106
C3	C6	H13	110.795	C3	C6	H19	111.986
C3	C7	C4	103.106	C3	C7	H14	110.795
C3	C7	H16	111.986	C4	C2	C5	108.473
C4	C2	H10	113.842	C4	C7	H14	111.079
C4	C7	H16	112.747	C5	C2	H10	113.842
C5	C6	H13	111.079	C5	C6	H19	112.747
C6	C3	C7	108.473	C6	C3	H11	113.842
C6	C5	H15	111.079	C6	C5	H17	112.747
C7	C3	H11	113.842	C7	C4	H12	111.079
C7	C4	H18	112.747	H8	C1	H9	108.698
H12	C4	H18	107.186	H13	C6	H19	107.186
H14	C7	H16	107.186	H15	C5	H17	107.186

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.269
2	C	-0.097
3	C	-0.097
4	C	-0.268
5	C	-0.268
6	C	-0.268
7	C	-0.268
8	H	0.129
9	H	0.129
10	H	0.113
11	H	0.113
12	H	0.133
13	H	0.133
14	H	0.133
15	H	0.133
16	H	0.131
17	H	0.131
18	H	0.131
19	H	0.131

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	0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.707	0.000	0.000
y	0.000	-45.027	0.000
z	0.000	0.000	-44.582

Traceless
	x	y	z
x	0.097	0.000	0.000
y	0.000	-0.383	0.000
z	0.000	0.000	0.286

Polar
3z²-r²	0.571
x²-y²	0.320
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	10.345	0.000	0.000
y	0.000	9.856	0.000
z	0.000	0.000	9.704

<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/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)