CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.467015
Energy at 298.15K	-45.479207
HF Energy	-45.467015
Nuclear repulsion energy	160.836587

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-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3106	33.68
2	A'	3087	3008	19.72
3	A'	3083	3004	92.03
4	A'	3076	2998	39.83
5	A'	3017	2940	78.40
6	A'	3005	2929	56.73
7	A'	1598	1557	3.56
8	A'	1529	1490	0.89
9	A'	1508	1470	5.32
10	A'	1327	1293	0.20
11	A'	1298	1265	0.80
12	A'	1185	1155	0.81
13	A'	1142	1113	7.33
14	A'	1111	1083	1.60
15	A'	1042	1016	2.24
16	A'	970	946	1.03
17	A'	941	917	1.31
18	A'	901	878	3.10
19	A'	873	850	11.50
20	A'	820	799	1.05
21	A'	769	749	2.58
22	A'	735	716	55.78
23	A'	476	464	1.43
24	A'	381	372	3.14
25	A"	3155	3074	17.67
26	A"	3077	2998	110.44
27	A"	3057	2979	4.29
28	A"	2999	2922	41.85
29	A"	1510	1471	1.15
30	A"	1357	1322	10.03
31	A"	1301	1268	0.37
32	A"	1293	1260	0.05
33	A"	1287	1254	1.82
34	A"	1234	1203	0.46
35	A"	1179	1149	0.12
36	A"	1135	1106	0.52
37	A"	1057	1030	0.84
38	A"	968	943	0.01
39	A"	954	930	1.23
40	A"	921	898	2.21
41	A"	830	809	3.54
42	A"	793	773	2.88
43	A"	670	653	0.48
44	A"	483	471	0.12
45	A"	255	248	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33287.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 32439.0 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/CEP-121G

A	B	C
0.12813	0.11113	0.09744

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.147	0.798	0.000
C2	0.224	0.251	1.144
C3	0.224	0.251	-1.144
C4	-1.139	0.805	0.680
C5	-1.139	0.805	-0.680
C6	0.224	-1.297	0.790
C7	0.224	-1.297	-0.790
H8	1.223	1.892	0.000
H9	2.153	0.354	0.000
H10	0.511	0.477	2.175
H11	0.511	0.477	-2.175
H12	-1.968	1.048	1.341
H13	-1.968	1.048	-1.341
H14	1.126	-1.781	1.189
H15	1.126	-1.781	-1.189
H16	-0.648	-1.811	1.213
H17	-0.648	-1.811	-1.213

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5687	1.5687	2.3855	2.3855	2.4226	2.4226	1.0961	1.0991	2.2884	2.2884	3.4006	3.4006	2.8397	2.8397	3.3914	3.3914
C2	1.5687		2.2870	1.5421	2.3432	1.5879	2.4769	2.2361	2.2451	1.0940	3.3382	2.3400	3.4073	2.2232	3.2220	2.2394	3.2498
C3	1.5687	2.2870		2.3432	1.5421	2.4769	1.5879	2.2361	2.2451	3.3382	1.0940	3.4073	2.3400	3.2220	2.2232	3.2498	2.2394
C4	2.3855	1.5421	2.3432		1.3610	2.5075	2.9048	2.6879	3.3915	2.2497	3.3136	1.0872	2.1982	3.4747	3.9128	2.7140	3.2660
C5	2.3855	2.3432	1.5421	1.3610		2.9048	2.5075	2.6879	3.3915	3.3136	2.2497	2.1982	1.0872	3.9128	3.4747	3.2660	2.7140
C6	2.4226	1.5879	2.4769	2.5075	2.9048		1.5799	3.4342	2.6596	2.2693	3.4671	3.2566	3.8527	1.0989	2.2282	1.0964	2.2436
C7	2.4226	2.4769	1.5879	2.9048	2.5075	1.5799		3.4342	2.6596	3.4671	2.2693	3.8527	3.2566	2.2282	1.0989	2.2436	1.0964
H8	1.0961	2.2361	2.2361	2.6879	2.6879	3.4342	3.4342		1.7967	2.6901	2.6901	3.5626	3.5626	3.8611	3.8611	4.3222	4.3222
H9	1.0991	2.2451	2.2451	3.3915	3.3915	2.6596	2.6596	1.7967		2.7277	2.7277	4.3884	4.3884	2.6503	2.6503	3.7421	3.7421
H10	2.2884	1.0940	3.3382	2.2497	3.3136	2.2693	3.4671	2.6901	2.7277		4.3491	2.6762	4.3390	2.5394	4.0977	2.7395	4.2488
H11	2.2884	3.3382	1.0940	3.3136	2.2497	3.4671	2.2693	2.6901	2.7277	4.3491		4.3390	2.6762	4.0977	2.5394	4.2488	2.7395
H12	3.4006	2.3400	3.4073	1.0872	2.1982	3.2566	3.8527	3.5626	4.3884	2.6762	4.3390		2.6821	4.1947	4.8963	3.1513	4.0541
H13	3.4006	3.4073	2.3400	2.1982	1.0872	3.8527	3.2566	3.5626	4.3884	4.3390	2.6762	2.6821		4.8963	4.1947	4.0541	3.1513
H14	2.8397	2.2232	3.2220	3.4747	3.9128	1.0989	2.2282	3.8611	2.6503	2.5394	4.0977	4.1947	4.8963		2.3781	1.7748	2.9862
H15	2.8397	3.2220	2.2232	3.9128	3.4747	2.2282	1.0989	3.8611	2.6503	4.0977	2.5394	4.8963	4.1947	2.3781		2.9862	1.7748
H16	3.3914	2.2394	3.2498	2.7140	3.2660	1.0964	2.2436	4.3222	3.7421	2.7395	4.2488	3.1513	4.0541	1.7748	2.9862		2.4253
H17	3.3914	3.2498	2.2394	3.2660	2.7140	2.2436	1.0964	4.3222	3.7421	4.2488	2.7395	4.0541	3.1513	2.9862	1.7748	2.4253

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.142	C1	C2	C6	100.248
C1	C2	H10	117.390	C1	C3	C5	100.142
C1	C3	C7	100.248	C1	C3	H11	117.390
C2	C1	C3	93.597	C2	C1	H8	112.888
C2	C1	H9	113.438	C2	C4	C5	107.474
C2	C4	H12	124.843	C2	C6	C7	102.865
C2	C6	H14	110.349	C2	C6	H16	111.762
C3	C1	H8	112.888	C3	C1	H9	113.438
C3	C5	C4	107.474	C3	C5	H13	124.843
C3	C7	C6	102.865	C3	C7	H15	110.349
C3	C7	H17	111.762	C4	C2	C6	106.467
C4	C2	H10	116.133	C4	C5	H13	127.414
C5	C3	C7	106.467	C5	C3	H11	116.133
C5	C4	H12	127.414	C6	C2	H10	114.323
C6	C7	H15	111.295	C6	C7	H17	112.674
C7	C3	H11	114.323	C7	C6	H14	111.295
C7	C6	H16	112.674	H8	C1	H9	109.857
H14	C6	H16	107.891	H15	C7	H17	107.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.034
3	C	-0.034
4	C	-0.157
5	C	-0.157
6	C	-0.332
7	C	-0.332
8	H	0.149
9	H	0.130
10	H	0.147
11	H	0.147
12	H	0.162
13	H	0.162
14	H	0.138
15	H	0.138
16	H	0.134
17	H	0.134

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

	x	y	z	Total
	0.178	-0.322	0.000	0.368
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.920	-0.355	0.000
y	-0.355	-45.751	0.000
z	0.000	0.000	-42.477

Traceless
	x	y	z
x	1.194	-0.355	0.000
y	-0.355	-3.052	0.000
z	0.000	0.000	1.858

Polar
3z²-r²	3.717
x²-y²	2.831
xy	-0.355
xz	0.000
yz	0.000

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

	x	y	z
x	10.512	-0.641	0.000
y	-0.641	10.246	0.000
z	0.000	0.000	11.501

<r²> (average value of r²) Å²

<r²>	140.455
(<r²>)^1/2	11.851

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYP/CEP-121G

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 C7H10 (Norbornene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)