CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-272.440135
Energy at 298.15K	-272.452335
HF Energy	-272.440135
Nuclear repulsion energy	308.363459

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3119	14.75
2	A'	3139	3020	25.86
3	A'	3137	3017	46.63
4	A'	3133	3013	7.31
5	A'	3080	2963	47.93
6	A'	3064	2948	36.73
7	A'	1668	1604	1.53
8	A'	1484	1428	1.17
9	A'	1457	1402	4.28
10	A'	1323	1272	0.51
11	A'	1314	1263	1.04
12	A'	1190	1145	0.23
13	A'	1142	1099	5.20
14	A'	1104	1062	1.19
15	A'	1039	999	1.42
16	A'	987	949	0.31
17	A'	971	934	0.31
18	A'	933	897	0.69
19	A'	903	869	5.72
20	A'	817	785	0.79
21	A'	786	756	5.64
22	A'	728	700	36.46
23	A'	477	458	0.98
24	A'	379	364	2.19
25	A"	3215	3093	6.95
26	A"	3130	3011	67.60
27	A"	3120	3002	2.61
28	A"	3067	2950	25.77
29	A"	1456	1401	0.90
30	A"	1366	1314	7.71
31	A"	1302	1253	2.38
32	A"	1273	1225	0.00
33	A"	1267	1219	0.67
34	A"	1232	1185	0.30
35	A"	1198	1153	0.22
36	A"	1132	1089	0.29
37	A"	1046	1007	0.74
38	A"	968	931	0.03
39	A"	959	922	0.33
40	A"	937	901	4.41
41	A"	857	824	4.01
42	A"	811	780	1.85
43	A"	677	651	0.64
44	A"	487	468	0.17
45	A"	252	242	0.01

Unscaled Zero Point Vibrational Energy (zpe) 33623.8 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 32342.7 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 HSEh1PBE/cc-pVDZ

A	B	C
0.13181	0.11505	0.10105

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.793	0.000
C2	0.223	0.249	1.122
C3	0.223	0.249	-1.122
C4	-1.123	0.780	0.671
C5	-1.123	0.780	-0.671
C6	0.223	-1.269	0.775
C7	0.223	-1.269	-0.775
H8	1.189	1.890	0.000
H9	2.135	0.355	0.000
H10	0.513	0.479	2.156
H11	0.513	0.479	-2.156
H12	-1.965	0.994	1.331
H13	-1.965	0.994	-1.331
H14	1.128	-1.753	1.175
H15	1.128	-1.753	-1.175
H16	-0.646	-1.786	1.206
H17	-0.646	-1.786	-1.206

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5377	1.5377	2.3434	2.3434	2.3791	2.3791	1.0997	1.1025	2.2626	2.2626	3.3681	3.3681	2.8039	2.8039	3.3519	3.3519
C2	1.5377		2.2448	1.5155	2.3038	1.5573	2.4300	2.2105	2.2193	1.0978	3.2993	2.3205	3.3703	2.1980	3.1789	2.2151	3.2127
C3	1.5377	2.2448		2.3038	1.5155	2.4300	1.5573	2.2105	2.2193	3.2993	1.0978	3.3703	2.3205	3.1789	2.1980	3.2127	2.2151
C4	2.3434	1.5155	2.3038		1.3412	2.4536	2.8459	2.6508	3.3526	2.2301	3.2797	1.0912	2.1818	3.4259	3.8585	2.6649	3.2151
C5	2.3434	2.3038	1.5155	1.3412		2.8459	2.4536	2.6508	3.3526	3.2797	2.2301	2.1818	1.0912	3.8585	3.4259	3.2151	2.6649
C6	2.3791	1.5573	2.4300	2.4536	2.8459		1.5502	3.3933	2.6252	2.2459	3.4247	3.1962	3.7870	1.1014	2.2035	1.0995	2.2245
C7	2.3791	2.4300	1.5573	2.8459	2.4536	1.5502		3.3933	2.6252	3.4247	2.2459	3.7870	3.1962	2.2035	1.1014	2.2245	1.0995
H8	1.0997	2.2105	2.2105	2.6508	2.6508	3.3933	3.3933		1.8031	2.6645	2.6645	3.5386	3.5386	3.8288	3.8288	4.2827	4.2827
H9	1.1025	2.2193	2.2193	3.3526	3.3526	2.6252	2.6252	1.8031		2.7007	2.7007	4.3571	4.3571	2.6151	2.6151	3.7112	3.7112
H10	2.2626	1.0978	3.2993	2.2301	3.2797	2.2459	3.4247	2.6645	2.7007		4.3122	2.6621	4.3085	2.5142	4.0563	2.7158	4.2164
H11	2.2626	3.2993	1.0978	3.2797	2.2301	3.4247	2.2459	2.6645	2.7007	4.3122		4.3085	2.6621	4.0563	2.5142	4.2164	2.7158
H12	3.3681	2.3205	3.3703	1.0912	2.1818	3.1962	3.7870	3.5386	4.3571	2.6621	4.3085		2.6614	4.1396	4.8362	3.0799	3.9883
H13	3.3681	3.3703	2.3205	2.1818	1.0912	3.7870	3.1962	3.5386	4.3571	4.3085	2.6621	2.6614		4.8362	4.1396	3.9883	3.0799
H14	2.8039	2.1980	3.1789	3.4259	3.8585	1.1014	2.2035	3.8288	2.6151	2.5142	4.0563	4.1396	4.8362		2.3496	1.7743	2.9692
H15	2.8039	3.1789	2.1980	3.8585	3.4259	2.2035	1.1014	3.8288	2.6151	4.0563	2.5142	4.8362	4.1396	2.3496		2.9692	1.7743
H16	3.3519	2.2151	3.2127	2.6649	3.2151	1.0995	2.2245	4.2827	3.7112	2.7158	4.2164	3.0799	3.9883	1.7743	2.9692		2.4123
H17	3.3519	3.2127	2.2151	3.2151	2.6649	2.2245	1.0995	4.2827	3.7112	4.2164	2.7158	3.9883	3.0799	2.9692	1.7743	2.4123

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.260	C1	C2	C6	100.470
C1	C2	H10	117.322	C1	C3	C5	100.260
C1	C3	C7	100.470	C1	C3	H11	117.322
C2	C1	C3	93.759	C2	C1	H8	112.836
C2	C1	H9	113.374	C2	C4	C5	107.344
C2	C4	H12	125.001	C2	C6	C7	102.886
C2	C6	H14	110.355	C2	C6	H16	111.813
C3	C1	H8	112.836	C3	C1	H9	113.374
C3	C5	C4	107.344	C3	C5	H13	125.001
C3	C7	C6	102.886	C3	C7	H15	110.355
C3	C7	H17	111.813	C4	C2	C6	105.961
C4	C2	H10	116.238	C4	C5	H13	127.224
C5	C3	C7	105.961	C5	C3	H11	116.238
C5	C4	H12	127.224	C6	C2	H10	114.426
C6	C7	H15	111.278	C6	C7	H17	113.081
C7	C3	H11	114.426	C7	C6	H14	111.278
C7	C6	H16	113.081	H8	C1	H9	109.924
H14	C6	H16	107.449	H15	C7	H17	107.449

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	-0.125
3	C	-0.125
4	C	0.014
5	C	0.014
6	C	0.011
7	C	0.011
8	H	0.029
9	H	0.019
10	H	-0.014
11	H	-0.014
12	H	-0.006
13	H	-0.006
14	H	0.031
15	H	0.031
16	H	0.029
17	H	0.029

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

	x	y	z	Total
	0.130	-0.274	0.000	0.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.403	-0.357	0.000
y	-0.357	-44.919	0.000
z	0.000	0.000	-42.098

Traceless
	x	y	z
x	1.106	-0.357	0.000
y	-0.357	-2.669	0.000
z	0.000	0.000	1.563

Polar
3z²-r²	3.126
x²-y²	2.517
xy	-0.357
xz	0.000
yz	0.000

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

	x	y	z
x	10.102	-0.649	0.000
y	-0.649	9.579	0.000
z	0.000	0.000	10.966

<r²> (average value of r²) Å²

<r²>	164.456
(<r²>)^1/2	12.824

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)