CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-272.369596
Energy at 298.15K	-272.381560
HF Energy	-272.369596
Nuclear repulsion energy	306.275793

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3132	17.40
2	A'	3050	3032	19.55
3	A'	3048	3030	50.78
4	A'	3044	3027	9.47
5	A'	2992	2975	47.09
6	A'	2977	2959	37.37
7	A'	1598	1589	1.76
8	A'	1432	1424	0.73
9	A'	1406	1398	3.69
10	A'	1272	1265	0.77
11	A'	1260	1253	0.60
12	A'	1139	1132	0.12
13	A'	1103	1096	5.02
14	A'	1066	1060	0.97
15	A'	1001	995	1.41
16	A'	956	950	0.16
17	A'	935	929	0.48
18	A'	898	893	0.56
19	A'	870	865	5.49
20	A'	791	786	0.80
21	A'	758	753	3.84
22	A'	698	694	34.26
23	A'	463	460	0.87
24	A'	366	364	1.91
25	A"	3124	3106	8.56
26	A"	3043	3026	67.51
27	A"	3031	3014	2.69
28	A"	2980	2963	25.26
29	A"	1406	1398	0.58
30	A"	1314	1306	6.37
31	A"	1249	1241	1.30
32	A"	1226	1219	0.00
33	A"	1220	1213	0.61
34	A"	1184	1177	0.30
35	A"	1146	1139	0.24
36	A"	1093	1086	0.18
37	A"	1010	1004	0.62
38	A"	936	931	0.04
39	A"	919	914	0.00
40	A"	893	888	4.84
41	A"	828	823	3.33
42	A"	781	776	1.60
43	A"	654	650	0.66
44	A"	471	468	0.20
45	A"	245	243	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32511.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 32322.4 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/cc-pVDZ

A	B	C
0.12994	0.11357	0.09974

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.130	0.799	0.000
C2	0.224	0.252	1.130
C3	0.224	0.252	-1.130
C4	-1.129	0.785	0.676
C5	-1.129	0.785	-0.676
C6	0.224	-1.277	0.780
C7	0.224	-1.277	-0.780
H8	1.195	1.905	0.000
H9	2.150	0.360	0.000
H10	0.517	0.481	2.172
H11	0.517	0.481	-2.172
H12	-1.978	0.994	1.342
H13	-1.978	0.994	-1.342
H14	1.136	-1.764	1.183
H15	1.136	-1.764	-1.183
H16	-0.651	-1.798	1.215
H17	-0.651	-1.798	-1.215

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5483	1.5483	2.3585	2.3585	2.3963	2.3963	1.1077	1.1105	2.2789	2.2789	3.3914	3.3914	2.8234	2.8234	3.3757	3.3757
C2	1.5483		2.2601	1.5234	2.3191	1.5693	2.4469	2.2251	2.2357	1.1058	3.3224	2.3335	3.3932	2.2136	3.2012	2.2309	3.2353
C3	1.5483	2.2601		2.3191	1.5234	2.4469	1.5693	2.2251	2.2357	3.3224	1.1058	3.3932	2.3335	3.2012	2.2136	3.2353	2.2309
C4	2.3585	1.5234	2.3191		1.3529	2.4687	2.8643	2.6671	3.3752	2.2441	3.3033	1.0992	2.2001	3.4473	3.8839	2.6810	3.2364
C5	2.3585	2.3191	1.5234	1.3529		2.8643	2.4687	2.6671	3.3752	3.3033	2.2441	2.2001	1.0992	3.8839	3.4473	3.2364	2.6810
C6	2.3963	1.5693	2.4469	2.4687	2.8643		1.5595	3.4175	2.6458	2.2618	3.4480	3.2133	3.8096	1.1094	2.2183	1.1075	2.2394
C7	2.3963	2.4469	1.5693	2.8643	2.4687	1.5595		3.4175	2.6458	3.4480	2.2618	3.8096	3.2133	2.2183	1.1094	2.2394	1.1075
H8	1.1077	2.2251	2.2251	2.6671	2.6671	3.4175	3.4175		1.8165	2.6838	2.6838	3.5636	3.5636	3.8558	3.8558	4.3123	4.3123
H9	1.1105	2.2357	2.2357	3.3752	3.3752	2.6458	2.6458	1.8165		2.7201	2.7201	4.3872	4.3872	2.6348	2.6348	3.7393	3.7393
H10	2.2789	1.1058	3.3224	2.2441	3.3033	2.2618	3.4480	2.6838	2.7201		4.3431	2.6785	4.3399	2.5304	4.0839	2.7340	4.2456
H11	2.2789	3.3224	1.1058	3.3033	2.2441	3.4480	2.2618	2.6838	2.7201	4.3431		4.3399	2.6785	4.0839	2.5304	4.2456	2.7340
H12	3.3914	2.3335	3.3932	1.0992	2.2001	3.2133	3.8096	3.5636	4.3872	2.6785	4.3399		2.6849	4.1629	4.8664	3.0936	4.0116
H13	3.3914	3.3932	2.3335	2.2001	1.0992	3.8096	3.2133	3.5636	4.3872	4.3399	2.6785	2.6849		4.8664	4.1629	4.0116	3.0936
H14	2.8234	2.2136	3.2012	3.4473	3.8839	1.1094	2.2183	3.8558	2.6348	2.5304	4.0839	4.1629	4.8664		2.3660	1.7879	2.9907
H15	2.8234	3.2012	2.2136	3.8839	3.4473	2.2183	1.1094	3.8558	2.6348	4.0839	2.5304	4.8664	4.1629	2.3660		2.9907	1.7879
H16	3.3757	2.2309	3.2353	2.6810	3.2364	1.1075	2.2394	4.3123	3.7393	2.7340	4.2456	3.0936	4.0116	1.7879	2.9907		2.4292
H17	3.3757	3.2353	2.2309	3.2364	2.6810	2.2394	1.1075	4.3123	3.7393	4.2456	2.7340	4.0116	3.0936	2.9907	1.7879	2.4292

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.311	C1	C2	C6	100.461
C1	C2	H10	117.350	C1	C3	C5	100.311
C1	C3	C7	100.461	C1	C3	H11	117.350
C2	C1	C3	93.748	C2	C1	H8	112.758
C2	C1	H9	113.440	C2	C4	C5	107.324
C2	C4	H12	124.908	C2	C6	C7	102.898
C2	C6	H14	110.272	C2	C6	H16	111.743
C3	C1	H8	112.758	C3	C1	H9	113.440
C3	C5	C4	107.324	C3	C5	H13	124.908
C3	C7	C6	102.898	C3	C7	H15	110.272
C3	C7	H17	111.743	C4	C2	C6	105.915
C4	C2	H10	116.300	C4	C5	H13	127.296
C5	C3	C7	105.915	C5	C3	H11	116.300
C5	C4	H12	127.296	C6	C2	H10	114.341
C6	C7	H15	111.313	C6	C7	H17	113.119
C7	C3	H11	114.341	C7	C6	H14	111.313
C7	C6	H16	113.119	H8	C1	H9	109.952
H14	C6	H16	107.510	H15	C7	H17	107.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.092
2	C	-0.094
3	C	-0.094
4	C	0.036
5	C	0.036
6	C	0.035
7	C	0.035
8	H	0.014
9	H	0.004
10	H	-0.035
11	H	-0.035
12	H	-0.028
13	H	-0.028
14	H	0.017
15	H	0.017
16	H	0.014
17	H	0.014

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

	x	y	z	Total
	0.150	-0.287	0.000	0.324
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.721	-0.316	0.000
y	-0.316	-45.078	0.000
z	0.000	0.000	-42.431

Traceless
	x	y	z
x	1.034	-0.316	0.000
y	-0.316	-2.503	0.000
z	0.000	0.000	1.469

Polar
3z²-r²	2.937
x²-y²	2.358
xy	-0.316
xz	0.000
yz	0.000

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

	x	y	z
x	10.517	-0.713	0.000
y	-0.713	9.945	0.000
z	0.000	0.000	11.291

<r²> (average value of r²) Å²

<r²>	166.477
(<r²>)^1/2	12.903

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)