CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-272.817845
Energy at 298.15K	-272.830044
HF Energy	-272.817845
Nuclear repulsion energy	307.858882

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3092	16.14
2	A'	3109	2995	12.23
3	A'	3105	2991	54.95
4	A'	3101	2987	26.83
5	A'	3057	2945	56.18
6	A'	3043	2932	40.22
7	A'	1635	1575	2.99
8	A'	1519	1464	0.63
9	A'	1498	1443	4.86
10	A'	1331	1283	0.55
11	A'	1309	1261	1.40
12	A'	1193	1149	0.36
13	A'	1151	1109	5.82
14	A'	1118	1077	1.39
15	A'	1041	1003	1.43
16	A'	974	939	0.65
17	A'	939	904	1.35
18	A'	906	873	1.07
19	A'	879	847	8.19
20	A'	822	792	0.64
21	A'	777	749	2.18
22	A'	728	701	46.66
23	A'	481	463	1.28
24	A'	383	369	3.19
25	A"	3186	3069	8.85
26	A"	3105	2991	74.61
27	A"	3086	2973	4.23
28	A"	3044	2933	28.83
29	A"	1496	1442	0.94
30	A"	1367	1317	11.23
31	A"	1304	1256	1.52
32	A"	1298	1250	0.03
33	A"	1286	1239	1.85
34	A"	1240	1194	0.60
35	A"	1187	1144	0.15
36	A"	1141	1100	0.41
37	A"	1056	1017	0.84
38	A"	965	930	0.10
39	A"	956	921	1.61
40	A"	918	884	3.03
41	A"	837	806	3.28
42	A"	801	772	2.15
43	A"	678	653	0.62
44	A"	487	470	0.14
45	A"	260	250	0.02

Unscaled Zero Point Vibrational Energy (zpe) 33502.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 32276.0 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 B3LYPultrafine/TZVP

A	B	C
0.13143	0.11427	0.10040

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.791	0.000
C2	0.221	0.250	1.127
C3	0.221	0.250	-1.127
C4	-1.124	0.789	0.668
C5	-1.124	0.789	-0.668
C6	0.221	-1.277	0.779
C7	0.221	-1.277	-0.779
H8	1.206	1.879	0.000
H9	2.131	0.350	0.000
H10	0.507	0.478	2.152
H11	0.507	0.478	-2.152
H12	-1.957	1.009	1.323
H13	-1.957	1.009	-1.323
H14	1.119	-1.756	1.175
H15	1.119	-1.756	-1.175
H16	-0.642	-1.789	1.204
H17	-0.642	-1.789	-1.204

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5456	1.5456	2.3515	2.3515	2.3897	2.3897	1.0905	1.0930	2.2627	2.2627	3.3659	3.3659	2.8053	2.8053	3.3541	3.3541
C2	1.5456		2.2535	1.5200	2.3065	1.5662	2.4426	2.2115	2.2194	1.0886	3.2994	2.3148	3.3644	2.1990	3.1829	2.2163	3.2151
C3	1.5456	2.2535		2.3065	1.5200	2.4426	1.5662	2.2115	2.2194	3.2994	1.0886	3.3644	2.3148	3.1829	2.1990	3.2151	2.2163
C4	2.3515	1.5200	2.3065		1.3356	2.4675	2.8584	2.6576	3.3514	2.2270	3.2724	1.0821	2.1688	3.4303	3.8607	2.6768	3.2219
C5	2.3515	2.3065	1.5200	1.3356		2.8584	2.4675	2.6576	3.3514	3.2724	2.2270	2.1688	1.0821	3.8607	3.4303	3.2219	2.6768
C6	2.3897	1.5662	2.4426	2.4675	2.8584		1.5589	3.3964	2.6269	2.2463	3.4288	3.2040	3.7933	1.0921	2.2036	1.0901	2.2229
C7	2.3897	2.4426	1.5662	2.8584	2.4675	1.5589		3.3964	2.6269	3.4288	2.2463	3.7933	3.2040	2.2036	1.0921	2.2229	1.0901
H8	1.0905	2.2115	2.2115	2.6576	2.6576	3.3964	3.3964		1.7869	2.6615	2.6615	3.5366	3.5366	3.8214	3.8214	4.2802	4.2802
H9	1.0930	2.2194	2.2194	3.3514	3.3514	2.6269	2.6269	1.7869		2.6994	2.6994	4.3465	4.3465	2.6154	2.6154	3.7035	3.7035
H10	2.2627	1.0886	3.2994	2.2270	3.2724	2.2463	3.4288	2.6615	2.6994		4.3047	2.6531	4.2926	2.5146	4.0544	2.7131	4.2100
H11	2.2627	3.2994	1.0886	3.2724	2.2270	3.4288	2.2463	2.6615	2.6994	4.3047		4.2926	2.6531	4.0544	2.5146	4.2100	2.7131
H12	3.3659	2.3148	3.3644	1.0821	2.1688	3.2040	3.7933	3.5366	4.3465	2.6531	4.2926		2.6453	4.1392	4.8320	3.0942	3.9928
H13	3.3659	3.3644	2.3148	2.1688	1.0821	3.7933	3.2040	3.5366	4.3465	4.2926	2.6531	2.6453		4.8320	4.1392	3.9928	3.0942
H14	2.8053	2.1990	3.1829	3.4303	3.8607	1.0921	2.2036	3.8214	2.6154	2.5146	4.0544	4.1392	4.8320		2.3497	1.7621	2.9600
H15	2.8053	3.1829	2.1990	3.8607	3.4303	2.2036	1.0921	3.8214	2.6154	4.0544	2.5146	4.8320	4.1392	2.3497		2.9600	1.7621
H16	3.3541	2.2163	3.2151	2.6768	3.2219	1.0901	2.2229	4.2802	3.7035	2.7131	4.2100	3.0942	3.9928	1.7621	2.9600		2.4073
H17	3.3541	3.2151	2.2163	3.2219	2.6768	2.2229	1.0901	4.2802	3.7035	4.2100	2.7131	3.9928	3.0942	2.9600	1.7621	2.4073

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.180	C1	C2	C6	100.337
C1	C2	H10	117.350	C1	C3	C5	100.180
C1	C3	C7	100.337	C1	C3	H11	117.350
C2	C1	C3	93.610	C2	C1	H8	112.924
C2	C1	H9	113.406	C2	C4	C5	107.575
C2	C4	H12	124.791	C2	C6	C7	102.812
C2	C6	H14	110.355	C2	C6	H16	111.847
C3	C1	H8	112.924	C3	C1	H9	113.406
C3	C5	C4	107.575	C3	C5	H13	124.791
C3	C7	C6	102.812	C3	C7	H15	110.355
C3	C7	H17	111.847	C4	C2	C6	106.161
C4	C2	H10	116.259	C4	C5	H13	127.241
C5	C3	C7	106.161	C5	C3	H11	116.259
C5	C4	H12	127.241	C6	C2	H10	114.385
C6	C7	H15	111.226	C6	C7	H17	112.901
C7	C3	H11	114.385	C7	C6	H14	111.226
C7	C6	H16	112.901	H8	C1	H9	109.841
H14	C6	H16	107.704	H15	C7	H17	107.704

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.451
2	C	0.049
3	C	0.049
4	C	-0.190
5	C	-0.190
6	C	-0.301
7	C	-0.301
8	H	0.132
9	H	0.132
10	H	0.165
11	H	0.165
12	H	0.112
13	H	0.112
14	H	0.134
15	H	0.134
16	H	0.124
17	H	0.124

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

	x	y	z	Total
	0.195	-0.308	0.000	0.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.044	-0.282	0.000
y	-0.282	-45.744	0.000
z	0.000	0.000	-42.631

Traceless
	x	y	z
x	1.143	-0.282	0.000
y	-0.282	-2.906	0.000
z	0.000	0.000	1.763

Polar
3z²-r²	3.526
x²-y²	2.700
xy	-0.282
xz	0.000
yz	0.000

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

	x	y	z
x	10.658	-0.577	0.000
y	-0.577	10.594	0.000
z	0.000	0.000	11.531

<r²> (average value of r²) Å²

<r²>	165.418
(<r²>)^1/2	12.861

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYPultrafine/TZVP

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: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)