CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-272.501989
Energy at 298.15K	-272.514004
HF Energy	-272.501989
Nuclear repulsion energy	303.370553

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3134	30.95
2	A'	3055	3032	14.81
3	A'	3051	3027	58.26
4	A'	3045	3022	42.57
5	A'	2992	2970	57.86
6	A'	2984	2961	40.91
7	A'	1584	1572	1.39
8	A'	1515	1503	0.32
9	A'	1494	1483	2.22
10	A'	1310	1300	0.61
11	A'	1275	1265	0.26
12	A'	1166	1157	0.23
13	A'	1135	1126	4.97
14	A'	1107	1099	0.75
15	A'	1029	1021	1.52
16	A'	954	947	0.33
17	A'	902	895	1.73
18	A'	874	867	1.70
19	A'	852	846	7.07
20	A'	810	804	1.42
21	A'	755	750	0.12
22	A'	714	708	38.83
23	A'	473	470	0.90
24	A'	381	378	2.06
25	A"	3129	3105	14.27
26	A"	3048	3025	85.97
27	A"	3027	3004	3.46
28	A"	2978	2955	30.29
29	A"	1498	1487	0.52
30	A"	1341	1331	6.77
31	A"	1289	1279	0.10
32	A"	1284	1274	0.07
33	A"	1264	1255	0.89
34	A"	1220	1211	0.50
35	A"	1149	1141	0.28
36	A"	1125	1116	0.20
37	A"	1043	1035	0.91
38	A"	949	942	0.03
39	A"	923	916	1.58
40	A"	888	881	2.44
41	A"	808	802	1.47
42	A"	773	767	1.73
43	A"	665	660	0.50
44	A"	479	475	0.15
45	A"	252	250	0.02

Unscaled Zero Point Vibrational Energy (zpe) 32872.5 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 32622.7 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 BLYP/6-31G

A	B	C
0.12766	0.11082	0.09734

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.151	0.801	0.000
C2	0.223	0.254	1.145
C3	0.223	0.254	-1.145
C4	-1.139	0.805	0.679
C5	-1.139	0.805	-0.679
C6	0.223	-1.300	0.790
C7	0.223	-1.300	-0.790
H8	1.225	1.900	0.000
H9	2.161	0.355	0.000
H10	0.512	0.480	2.180
H11	0.512	0.480	-2.180
H12	-1.973	1.035	1.344
H13	-1.973	1.035	-1.344
H14	1.130	-1.784	1.191
H15	1.130	-1.784	-1.191
H16	-0.653	-1.814	1.217
H17	-0.653	-1.814	-1.217

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5722	1.5722	2.3886	2.3886	2.4288	2.4288	1.1013	1.1039	2.2945	2.2945	3.4091	3.4091	2.8461	2.8461	3.4019	3.4019
C2	1.5722		2.2891	1.5408	2.3414	1.5932	2.4811	2.2417	2.2533	1.0989	3.3450	2.3391	3.4098	2.2308	3.2296	2.2464	3.2584
C3	1.5722	2.2891		2.3414	1.5408	2.4811	1.5932	2.2417	2.2533	3.3450	1.0989	3.4098	2.3391	3.2296	2.2308	3.2584	2.2464
C4	2.3886	1.5408	2.3414		1.3578	2.5086	2.9050	2.6926	3.3988	2.2553	3.3177	1.0917	2.2007	3.4799	3.9172	2.7167	3.2688
C5	2.3886	2.3414	1.5408	1.3578		2.9050	2.5086	2.6926	3.3988	3.3177	2.2553	2.2007	1.0917	3.9172	3.4799	3.2688	2.7167
C6	2.4288	1.5932	2.4811	2.5086	2.9050		1.5803	3.4447	2.6681	2.2763	3.4745	3.2527	3.8509	1.1039	2.2324	1.1015	2.2492
C7	2.4288	2.4811	1.5932	2.9050	2.5086	1.5803		3.4447	2.6681	3.4745	2.2763	3.8509	3.2527	2.2324	1.1039	2.2492	1.1015
H8	1.1013	2.2417	2.2417	2.6926	2.6926	3.4447	3.4447		1.8061	2.6979	2.6979	3.5753	3.5753	3.8726	3.8726	4.3358	4.3358
H9	1.1039	2.2533	2.2533	3.3988	3.3988	2.6681	2.6681	1.8061		2.7362	2.7362	4.3999	4.3999	2.6563	2.6563	3.7553	3.7553
H10	2.2945	1.0989	3.3450	2.2553	3.3177	2.2763	3.4745	2.6979	2.7362		4.3604	2.6803	4.3484	2.5460	4.1074	2.7470	4.2612
H11	2.2945	3.3450	1.0989	3.3177	2.2553	3.4745	2.2763	2.6979	2.7362	4.3604		4.3484	2.6803	4.1074	2.5460	4.2612	2.7470
H12	3.4091	2.3391	3.4098	1.0917	2.2007	3.2527	3.8509	3.5753	4.3999	2.6803	4.3484		2.6890	4.1952	4.8996	3.1427	4.0522
H13	3.4091	3.4098	2.3391	2.2007	1.0917	3.8509	3.2527	3.5753	4.3999	4.3484	2.6803	2.6890		4.8996	4.1952	4.0522	3.1427
H14	2.8461	2.2308	3.2296	3.4799	3.9172	1.1039	2.2324	3.8726	2.6563	2.5460	4.1074	4.1952	4.8996		2.3825	1.7835	2.9965
H15	2.8461	3.2296	2.2308	3.9172	3.4799	2.2324	1.1039	3.8726	2.6563	4.1074	2.5460	4.8996	4.1952	2.3825		2.9965	1.7835
H16	3.4019	2.2464	3.2584	2.7167	3.2688	1.1015	2.2492	4.3358	3.7553	2.7470	4.2612	3.1427	4.0522	1.7835	2.9965		2.4336
H17	3.4019	3.2584	2.2464	3.2688	2.7167	2.2492	1.1015	4.3358	3.7553	4.2612	2.7470	4.0522	3.1427	2.9965	1.7835	2.4336

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.219	C1	C2	C6	100.221
C1	C2	H10	117.311	C1	C3	C5	100.219
C1	C3	C7	100.221	C1	C3	H11	117.311
C2	C1	C3	93.440	C2	C1	H8	112.773
C2	C1	H9	113.551	C2	C4	C5	107.591
C2	C4	H12	124.501	C2	C6	C7	102.854
C2	C6	H14	110.289	C2	C6	H16	111.650
C3	C1	H8	112.773	C3	C1	H9	113.551
C3	C5	C4	107.591	C3	C5	H13	124.501
C3	C7	C6	102.854	C3	C7	H15	110.289
C3	C7	H17	111.650	C4	C2	C6	106.337
C4	C2	H10	116.382	C4	C5	H13	127.565
C5	C3	C7	106.337	C5	C3	H11	116.382
C5	C4	H12	127.565	C6	C2	H10	114.210
C6	C7	H15	111.306	C6	C7	H17	112.790
C7	C3	H11	114.210	C7	C6	H14	111.306
C7	C6	H16	112.790	H8	C1	H9	109.975
H14	C6	H16	107.937	H15	C7	H17	107.937

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.187
2	C	-0.153
3	C	-0.153
4	C	-0.055
5	C	-0.055
6	C	-0.200
7	C	-0.200
8	H	0.113
9	H	0.099
10	H	0.084
11	H	0.084
12	H	0.094
13	H	0.094
14	H	0.109
15	H	0.109
16	H	0.110
17	H	0.110

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

	x	y	z	Total
	0.089	-0.270	0.000	0.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.557	-0.341	0.000
y	-0.341	-44.822	0.000
z	0.000	0.000	-42.328

Traceless
	x	y	z
x	1.018	-0.341	0.000
y	-0.341	-2.379	0.000
z	0.000	0.000	1.361

Polar
3z²-r²	2.722
x²-y²	2.264
xy	-0.341
xz	0.000
yz	0.000

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

	x	y	z
x	9.818	-0.742	0.000
y	-0.742	9.112	0.000
z	0.000	0.000	10.624

<r²> (average value of r²) Å²

<r²>	169.200
(<r²>)^1/2	13.008

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: BLYP/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 C7H10 (Norbornene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)