CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-270.710449
Energy at 298.15K	-270.725330
Nuclear repulsion energy	325.472786

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 mPW1PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3517	3091	4.54
2	A₁	3464	3044	0.64
3	A₁	3401	2989	0.37
4	A₁	3399	2988	2.91
5	A₁	1707	1501	0.28
6	A₁	1677	1474	0.79
7	A₁	1506	1324	0.01
8	A₁	1441	1266	1.48
9	A₁	1274	1120	1.77
10	A₁	1134	996	0.01
11	A₁	1034	909	0.38
12	A₁	981	862	1.01
13	A₁	897	788	0.60
14	A₁	828	728	1.37
15	A₁	422	371	0.14
16	A₂	3507	3083	0.00
17	A₂	3395	2984	0.00
18	A₂	1680	1476	0.00
19	A₂	1496	1315	0.00
20	A₂	1439	1265	0.00
21	A₂	1360	1195	0.00
22	A₂	1241	1091	0.00
23	A₂	1079	948	0.00
24	A₂	1058	930	0.00
25	A₂	599	526	0.00
26	A₂	182	160	0.00
27	B₁	3526	3099	2.63
28	B₁	3514	3089	1.34
29	B₁	3400	2988	6.34
30	B₁	1695	1490	1.04
31	B₁	1494	1313	4.38
32	B₁	1409	1238	0.98
33	B₁	1231	1082	0.35
34	B₁	1164	1023	0.06
35	B₁	1062	933	1.62
36	B₁	1012	889	0.07
37	B₁	871	766	0.79
38	B₁	465	408	0.27
39	B₂	3508	3084	0.00
40	B₂	3458	3039	4.23
41	B₂	3394	2983	5.92
42	B₂	1688	1483	0.20
43	B₂	1507	1325	0.12
44	B₂	1423	1251	0.57
45	B₂	1415	1243	0.03
46	B₂	1330	1169	0.11
47	B₂	1194	1049	0.07
48	B₂	1073	943	0.12
49	B₂	921	809	0.97
50	B₂	833	733	0.01
51	B₂	357	313	0.10

Unscaled Zero Point Vibrational Energy (zpe) 43330.0 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 38082.7 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 mPW1PW91/STO-3G

A	B	C
0.12179	0.10555	0.09155

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.401
C2	0.000	1.138	0.346
C3	0.000	-1.138	0.346
C4	1.261	0.783	-0.498
C5	-1.261	0.783	-0.498
C6	-1.261	-0.783	-0.498
C7	1.261	-0.783	-0.498
H8	-0.898	0.000	2.034
H9	0.898	0.000	2.034
H10	0.000	2.167	0.736
H11	0.000	-2.167	0.736
H12	2.169	1.176	-0.020
H13	-2.169	-1.176	-0.020
H14	2.169	-1.176	-0.020
H15	-2.169	1.176	-0.020
H16	1.204	-1.201	-1.513
H17	-1.204	1.201	-1.513
H18	1.204	1.201	-1.513
H19	-1.204	-1.201	-1.513

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
C1		1.5522	1.5522	2.4103	2.4103	2.4103	2.4103	1.0986	1.0986	2.2662	2.2662	2.8474	2.8474	2.8474	2.8474	3.3742	3.3742	3.3742	3.3742
C2	1.5522		2.2768	1.5580	1.5580	2.4484	2.4484	2.2253	2.2253	1.1001	3.3281	2.2001	3.1932	3.1932	2.2001	3.2218	2.2158	2.2158	3.2218
C3	1.5522	2.2768		2.4484	2.4484	1.5580	1.5580	2.2253	2.2253	3.3281	1.1001	3.1932	2.2001	2.2001	3.1932	2.2158	3.2218	3.2218	2.2158
C4	2.4103	1.5580	2.4484		2.5212	2.9684	1.5669	3.4183	2.6751	2.2421	3.4376	1.0994	3.9790	2.2124	3.4852	2.2299	2.6981	1.0991	3.3233
C5	2.4103	1.5580	2.4484	2.5212		1.5669	2.9684	2.6751	3.4183	2.2421	3.4376	3.4852	2.2124	3.9790	1.0994	3.3233	1.0991	2.6981	2.2299
C6	2.4103	2.4484	1.5580	2.9684	1.5669		2.5212	2.6751	3.4183	3.4376	2.2421	3.9790	1.0994	3.4852	2.2124	2.6981	2.2299	3.3233	1.0991
C7	2.4103	2.4484	1.5580	1.5669	2.9684	2.5212		3.4183	2.6751	3.4376	2.2421	2.2124	3.4852	1.0994	3.9790	1.0991	3.3233	2.2299	2.6981
H8	1.0986	2.2253	2.2253	3.4183	2.6751	2.6751	3.4183		1.7961	2.6803	2.6803	3.8742	2.6864	3.8742	2.6864	4.2946	3.7573	4.2946	3.7573
H9	1.0986	2.2253	2.2253	2.6751	3.4183	3.4183	2.6751	1.7961		2.6803	2.6803	2.6864	3.8742	2.6864	3.8742	3.7573	4.2946	3.7573	4.2946
H10	2.2662	1.1001	3.3281	2.2421	2.2421	3.4376	3.4376	2.6803	2.6803		4.3334	2.5017	4.0562	4.0562	2.5017	4.2254	2.7283	2.7283	4.2254
H11	2.2662	3.3281	1.1001	3.4376	3.4376	2.2421	2.2421	2.6803	2.6803	4.3334		4.0562	2.5017	2.5017	4.0562	2.7283	4.2254	4.2254	2.7283
H12	2.8474	2.2001	3.1932	1.0994	3.4852	3.9790	2.2124	3.8742	2.6864	2.5017	4.0562		4.9352	2.3525	4.3384	2.9688	3.6892	1.7781	4.3889
H13	2.8474	3.1932	2.2001	3.9790	2.2124	1.0994	3.4852	2.6864	3.8742	4.0562	2.5017	4.9352		4.3384	2.3525	3.6892	2.9688	4.3889	1.7781
H14	2.8474	3.1932	2.2001	2.2124	3.9790	3.4852	1.0994	3.8742	2.6864	4.0562	2.5017	2.3525	4.3384		4.9352	1.7781	4.3889	2.9688	3.6892
H15	2.8474	2.2001	3.1932	3.4852	1.0994	2.2124	3.9790	2.6864	3.8742	2.5017	4.0562	4.3384	2.3525	4.9352		4.3889	1.7781	3.6892	2.9688
H16	3.3742	3.2218	2.2158	2.2299	3.3233	2.6981	1.0991	4.2946	3.7573	4.2254	2.7283	2.9688	3.6892	1.7781	4.3889		3.4018	2.4025	2.4084
H17	3.3742	2.2158	3.2218	2.6981	1.0991	2.2299	3.3233	3.7573	4.2946	2.7283	4.2254	3.6892	2.9688	4.3889	1.7781	3.4018		2.4084	2.4025
H18	3.3742	2.2158	3.2218	1.0991	2.6981	3.3233	2.2299	4.2946	3.7573	2.7283	4.2254	1.7781	4.3889	2.9688	3.6892	2.4025	2.4084		3.4018
H19	3.3742	3.2218	2.2158	3.3233	2.2299	1.0991	2.6981	3.7573	4.2946	4.2254	2.7283	4.3889	1.7781	3.6892	2.9688	2.4084	2.4025	3.4018

picture of Norbornane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	101.606	C1	C2	C5	101.606
C1	C2	H10	116.364	C1	C3	C6	101.606
C1	C3	C7	101.606	C1	C3	H11	116.364
C2	C1	C3	94.346	C2	C1	H8	113.052
C2	C1	H9	113.052	C2	C4	C7	103.168
C2	C4	H12	110.587	C2	C4	H18	111.848
C2	C5	C6	103.168	C2	C5	H15	110.587
C2	C5	H17	111.848	C3	C1	H8	113.052
C3	C1	H9	113.052	C3	C6	C5	103.168
C3	C6	H13	110.587	C3	C6	H19	111.848
C3	C7	C4	103.168	C3	C7	H14	110.587
C3	C7	H16	111.848	C4	C2	C5	108.019
C4	C2	H10	113.915	C4	C7	H14	110.934
C4	C7	H16	112.342	C5	C2	H10	113.915
C5	C6	H13	110.934	C5	C6	H19	112.342
C6	C3	C7	108.019	C6	C3	H11	113.915
C6	C5	H15	110.934	C6	C5	H17	112.342
C7	C3	H11	113.915	C7	C4	H12	110.934
C7	C4	H18	112.342	H8	C1	H9	109.658
H12	C4	H18	107.963	H13	C6	H19	107.963
H14	C7	H16	107.963	H15	C5	H17	107.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.145
2	C	-0.057
3	C	-0.057
4	C	-0.146
5	C	-0.146
6	C	-0.146
7	C	-0.146
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.070
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.070
17	H	0.070
18	H	0.070
19	H	0.070

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	-41.771	0.000	0.000
y	0.000	-42.104	0.000
z	0.000	0.000	-41.642

Traceless
	x	y	z
x	0.103	0.000	0.000
y	0.000	-0.398	0.000
z	0.000	0.000	0.295

Polar
3z²-r²	0.591
x²-y²	0.334
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	5.479	0.000	0.000
y	0.000	5.257	0.000
z	0.000	0.000	5.172

<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: mPW1PW91/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: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₇H₁₂ (Norbornane)