CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-272.376116
Energy at 298.15K	-272.388066
HF Energy	-272.376116
Nuclear repulsion energy	306.294496

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3120	19.67
2	A'	3055	3021	27.50
3	A'	3054	3019	44.09
4	A'	3050	3015	15.05
5	A'	2999	2965	56.36
6	A'	2984	2950	43.84
7	A'	1589	1571	4.38
8	A'	1466	1449	0.82
9	A'	1441	1424	5.57
10	A'	1282	1267	0.58
11	A'	1265	1251	1.61
12	A'	1146	1133	0.28
13	A'	1111	1098	6.08
14	A'	1079	1067	1.61
15	A'	1005	994	1.45
16	A'	956	946	0.42
17	A'	928	918	0.90
18	A'	894	884	1.16
19	A'	864	854	8.05
20	A'	799	789	0.81
21	A'	755	746	3.91
22	A'	700	692	50.15
23	A'	464	458	1.41
24	A'	365	361	3.44
25	A"	3131	3096	10.71
26	A"	3050	3015	73.42
27	A"	3039	3004	3.47
28	A"	2988	2953	30.36
29	A"	1441	1424	1.02
30	A"	1322	1307	9.59
31	A"	1254	1240	2.43
32	A"	1240	1226	0.64
33	A"	1232	1218	0.89
34	A"	1191	1178	0.65
35	A"	1148	1134	0.19
36	A"	1102	1089	0.28
37	A"	1016	1005	0.62
38	A"	939	929	0.00
39	A"	919	908	0.00
40	A"	892	882	5.51
41	A"	823	813	4.22
42	A"	779	770	1.58
43	A"	653	646	0.60
44	A"	470	465	0.20
45	A"	247	244	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32640.6 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 32268.5 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 PBEPBE/6-31+G**

A	B	C
0.12995	0.11348	0.09959

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	0.797	0.000
C2	0.223	0.253	1.132
C3	0.223	0.253	-1.132
C4	-1.128	0.788	0.677
C5	-1.128	0.788	-0.677
C6	0.223	-1.280	0.781
C7	0.223	-1.280	-0.781
H8	1.201	1.897	0.000
H9	2.145	0.355	0.000
H10	0.515	0.481	2.168
H11	0.515	0.481	-2.168
H12	-1.974	0.996	1.339
H13	-1.974	0.996	-1.339
H14	1.131	-1.763	1.182
H15	1.131	-1.763	-1.182
H16	-0.649	-1.798	1.212
H17	-0.649	-1.798	-1.212

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5501	1.5501	2.3596	2.3596	2.3977	2.3977	1.1024	1.1051	2.2759	2.2759	3.3878	3.3878	2.8192	2.8192	3.3724	3.3724
C2	1.5501		2.2632	1.5232	2.3201	1.5722	2.4511	2.2227	2.2329	1.1006	3.3202	2.3284	3.3882	2.2114	3.1999	2.2300	3.2338
C3	1.5501	2.2632		2.3201	1.5232	2.4511	1.5722	2.2227	2.2329	3.3202	1.1006	3.3882	2.3284	3.1999	2.2114	3.2338	2.2300
C4	2.3596	1.5232	2.3201		1.3533	2.4726	2.8685	2.6673	3.3708	2.2406	3.2997	1.0936	2.1952	3.4451	3.8817	2.6842	3.2380
C5	2.3596	2.3201	1.5232	1.3533		2.8685	2.4726	2.6673	3.3708	3.2997	2.2406	2.1952	1.0936	3.8817	3.4451	3.2380	2.6842
C6	2.3977	1.5722	2.4511	2.4726	2.8685		1.5623	3.4146	2.6418	2.2601	3.4470	3.2120	3.8078	1.1040	2.2162	1.1018	2.2361
C7	2.3977	2.4511	1.5722	2.8685	2.4726	1.5623		3.4146	2.6418	3.4470	2.2601	3.8078	3.2120	2.2162	1.1040	2.2361	1.1018
H8	1.1024	2.2227	2.2227	2.6673	2.6673	3.4146	3.4146		1.8077	2.6787	2.6787	3.5613	3.5613	3.8465	3.8465	4.3064	4.3064
H9	1.1051	2.2329	2.2329	3.3708	3.3708	2.6418	2.6418	1.8077		2.7150	2.7150	4.3781	4.3781	2.6290	2.6290	3.7299	3.7299
H10	2.2759	1.1006	3.3202	2.2406	3.2997	2.2601	3.4470	2.6787	2.7150		4.3357	2.6738	4.3308	2.5269	4.0784	2.7319	4.2391
H11	2.2759	3.3202	1.1006	3.2997	2.2406	3.4470	2.2601	2.6787	2.7150	4.3357		4.3308	2.6738	4.0784	2.5269	4.2391	2.7319
H12	3.3878	2.3284	3.3882	1.0936	2.1952	3.2120	3.8078	3.5613	4.3781	2.6738	4.3308		2.6770	4.1567	4.8586	3.0953	4.0085
H13	3.3878	3.3882	2.3284	2.1952	1.0936	3.8078	3.2120	3.5613	4.3781	4.3308	2.6738	2.6770		4.8586	4.1567	4.0085	3.0953
H14	2.8192	2.2114	3.1999	3.4451	3.8817	1.1040	2.2162	3.8465	2.6290	2.5269	4.0784	4.1567	4.8586		2.3636	1.7807	2.9831
H15	2.8192	3.1999	2.2114	3.8817	3.4451	2.2162	1.1040	3.8465	2.6290	4.0784	2.5269	4.8586	4.1567	2.3636		2.9831	1.7807
H16	3.3724	2.2300	3.2338	2.6842	3.2380	1.1018	2.2361	4.3064	3.7299	2.7319	4.2391	3.0953	4.0085	1.7807	2.9831		2.4234
H17	3.3724	3.2338	2.2300	3.2380	2.6842	2.2361	1.1018	4.3064	3.7299	4.2391	2.7319	4.0085	3.0953	2.9831	1.7807	2.4234

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.310	C1	C2	C6	100.334
C1	C2	H10	117.315	C1	C3	C5	100.310
C1	C3	C7	100.334	C1	C3	H11	117.315
C2	C1	C3	93.779	C2	C1	H8	112.767
C2	C1	H9	113.420	C2	C4	C5	107.378
C2	C4	H12	124.888	C2	C6	C7	102.879
C2	C6	H14	110.217	C2	C6	H16	111.808
C3	C1	H8	112.767	C3	C1	H9	113.420
C3	C5	C4	107.378	C3	C5	H13	124.888
C3	C7	C6	102.879	C3	C7	H15	110.217
C3	C7	H17	111.808	C4	C2	C6	106.021
C4	C2	H10	116.369	C4	C5	H13	127.245
C5	C3	C7	106.021	C5	C3	H11	116.369
C5	C4	H12	127.245	C6	C2	H10	114.317
C6	C7	H15	111.279	C6	C7	H17	113.001
C7	C3	H11	114.317	C7	C6	H14	111.279
C7	C6	H16	113.001	H8	C1	H9	109.948
H14	C6	H16	107.659	H15	C7	H17	107.659

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.540
2	C	0.119
3	C	0.119
4	C	-0.207
5	C	-0.207
6	C	-0.424
7	C	-0.424
8	H	0.175
9	H	0.160
10	H	0.140
11	H	0.140
12	H	0.138
13	H	0.138
14	H	0.168
15	H	0.168
16	H	0.168
17	H	0.168

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

	x	y	z	Total
	0.229	-0.366	0.000	0.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.182	-0.248	0.000
y	-0.248	-46.024	0.000
z	0.000	0.000	-42.715

Traceless
	x	y	z
x	1.188	-0.248	0.000
y	-0.248	-3.075	0.000
z	0.000	0.000	1.888

Polar
3z²-r²	3.775
x²-y²	2.842
xy	-0.248
xz	0.000
yz	0.000

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

	x	y	z
x	11.235	-0.636	0.000
y	-0.636	11.342	0.000
z	0.000	0.000	12.046

<r²> (average value of r²) Å²

<r²>	166.833
(<r²>)^1/2	12.916

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)