CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-272.472993
Energy at 298.15K	-272.485208
HF Energy	-272.472993
Nuclear repulsion energy	308.935599

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3098	23.21
2	A'	3131	3004	14.98
3	A'	3129	3003	69.06
4	A'	3124	2998	20.38
5	A'	3077	2952	59.83
6	A'	3060	2937	43.62
7	A'	1661	1594	1.62
8	A'	1526	1464	1.57
9	A'	1497	1437	5.99
10	A'	1338	1284	0.78
11	A'	1322	1269	1.81
12	A'	1200	1152	0.34
13	A'	1159	1112	6.43
14	A'	1119	1074	1.56
15	A'	1047	1005	1.37
16	A'	991	951	0.64
17	A'	969	930	0.52
18	A'	931	893	1.11
19	A'	901	865	6.95
20	A'	827	794	0.71
21	A'	788	756	5.26
22	A'	729	700	47.73
23	A'	479	460	1.39
24	A'	380	365	3.29
25	A"	3202	3073	13.33
26	A"	3125	2999	81.92
27	A"	3111	2985	3.92
28	A"	3063	2939	30.42
29	A"	1499	1439	1.52
30	A"	1377	1321	11.23
31	A"	1316	1263	3.92
32	A"	1294	1242	0.16
33	A"	1285	1233	1.28
34	A"	1249	1198	0.61
35	A"	1205	1156	0.12
36	A"	1149	1102	0.46
37	A"	1059	1016	0.78
38	A"	975	935	0.01
39	A"	958	919	0.35
40	A"	933	896	5.02
41	A"	856	822	4.76
42	A"	814	781	1.90
43	A"	681	653	0.57
44	A"	489	470	0.15
45	A"	256	246	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33754.4 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 32390.7 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/6-311G*

A	B	C
0.13219	0.11538	0.10135

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	0.791	0.000
C2	0.222	0.250	1.122
C3	0.222	0.250	-1.122
C4	-1.121	0.780	0.668
C5	-1.121	0.780	-0.668
C6	0.222	-1.268	0.775
C7	0.222	-1.268	-0.775
H8	1.193	1.881	0.000
H9	2.127	0.354	0.000
H10	0.511	0.479	2.149
H11	0.511	0.479	-2.149
H12	-1.960	0.989	1.323
H13	-1.960	0.989	-1.323
H14	1.121	-1.750	1.173
H15	1.121	-1.750	-1.173
H16	-0.641	-1.783	1.202
H17	-0.641	-1.783	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5369	1.5369	2.3412	2.3412	2.3765	2.3765	1.0928	1.0957	2.2561	2.2561	3.3605	3.3605	2.7979	2.7979	3.3435	3.3435
C2	1.5369		2.2446	1.5140	2.3001	1.5570	2.4298	2.2049	2.2135	1.0912	3.2923	2.3125	3.3599	2.1931	3.1738	2.2105	3.2063
C3	1.5369	2.2446		2.3001	1.5140	2.4298	1.5570	2.2049	2.2135	3.2923	1.0912	3.3599	2.3125	3.1738	2.1931	3.2063	2.2105
C4	2.3412	1.5140	2.3001		1.3357	2.4513	2.8424	2.6484	3.3439	2.2250	3.2699	1.0848	2.1708	3.4177	3.8488	2.6617	3.2085
C5	2.3412	2.3001	1.5140	1.3357		2.8424	2.4513	2.6484	3.3439	3.2699	2.2250	2.1708	1.0848	3.8488	3.4177	3.2085	2.6617
C6	2.3765	1.5570	2.4298	2.4513	2.8424		1.5501	3.3849	2.6189	2.2412	3.4185	3.1864	3.7757	1.0945	2.1984	1.0923	2.2178
C7	2.3765	2.4298	1.5570	2.8424	2.4513	1.5501		3.3849	2.6189	3.4185	2.2412	3.7757	3.1864	2.1984	1.0945	2.2178	1.0923
H8	1.0928	2.2049	2.2049	2.6484	2.6484	3.3849	3.3849		1.7907	2.6551	2.6551	3.5339	3.5339	3.8162	3.8162	4.2702	4.2702
H9	1.0957	2.2135	2.2135	3.3439	3.3439	2.6189	2.6189	1.7907		2.6919	2.6919	4.3429	4.3429	2.6099	2.6099	3.6978	3.6978
H10	2.2561	1.0912	3.2923	2.2250	3.2699	2.2412	3.4185	2.6551	2.6919		4.2986	2.6550	4.2927	2.5086	4.0464	2.7099	4.2041
H11	2.2561	3.2923	1.0912	3.2699	2.2250	3.4185	2.2412	2.6551	2.6919	4.2986		4.2927	2.6550	4.0464	2.5086	4.2041	2.7099
H12	3.3605	2.3125	3.3599	1.0848	2.1708	3.1864	3.7757	3.5339	4.3429	2.6550	4.2927		2.6469	4.1246	4.8186	3.0718	3.9746
H13	3.3605	3.3599	2.3125	2.1708	1.0848	3.7757	3.1864	3.5339	4.3429	4.2927	2.6550	2.6469		4.8186	4.1246	3.9746	3.0718
H14	2.7979	2.1931	3.1738	3.4177	3.8488	1.0945	2.1984	3.8162	2.6099	2.5086	4.0464	4.1246	4.8186		2.3450	1.7625	2.9567
H15	2.7979	3.1738	2.1931	3.8488	3.4177	2.1984	1.0945	3.8162	2.6099	4.0464	2.5086	4.8186	4.1246	2.3450		2.9567	1.7625
H16	3.3435	2.2105	3.2063	2.6617	3.2085	1.0923	2.2178	4.2702	3.6978	2.7099	4.2041	3.0718	3.9746	1.7625	2.9567		2.4033
H17	3.3435	3.2063	2.2105	3.2085	2.6617	2.2178	1.0923	4.2702	3.6978	4.2041	2.7099	3.9746	3.0718	2.9567	1.7625	2.4033

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.233	C1	C2	C6	100.367
C1	C2	H10	117.279	C1	C3	C5	100.233
C1	C3	C7	100.367	C1	C3	H11	117.279
C2	C1	C3	93.810	C2	C1	H8	112.867
C2	C1	H9	113.385	C2	C4	C5	107.466
C2	C4	H12	124.889	C2	C6	C7	102.885
C2	C6	H14	110.392	C2	C6	H16	111.900
C3	C1	H8	112.867	C3	C1	H9	113.385
C3	C5	C4	107.466	C3	C5	H13	124.889
C3	C7	C6	102.885	C3	C7	H15	110.392
C3	C7	H17	111.900	C4	C2	C6	105.908
C4	C2	H10	116.374	C4	C5	H13	127.184
C5	C3	C7	105.908	C5	C3	H11	116.374
C5	C4	H12	127.184	C6	C2	H10	114.477
C6	C7	H15	111.293	C6	C7	H17	112.988
C7	C3	H11	114.477	C7	C6	H14	111.293
C7	C6	H16	112.988	H8	C1	H9	109.818
H14	C6	H16	107.411	H15	C7	H17	107.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.394
2	C	-0.310
3	C	-0.310
4	C	-0.152
5	C	-0.152
6	C	-0.419
7	C	-0.419
8	H	0.230
9	H	0.218
10	H	0.205
11	H	0.205
12	H	0.195
13	H	0.195
14	H	0.226
15	H	0.226
16	H	0.228
17	H	0.228

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

	x	y	z	Total
	0.113	-0.288	0.000	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.332	-0.396	0.000
y	-0.396	-45.322	0.000
z	0.000	0.000	-42.097

Traceless
	x	y	z
x	1.378	-0.396	0.000
y	-0.396	-3.108	0.000
z	0.000	0.000	1.730

Polar
3z²-r²	3.460
x²-y²	2.990
xy	-0.396
xz	0.000
yz	0.000

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

	x	y	z
x	10.092	-0.592	0.000
y	-0.592	9.793	0.000
z	0.000	0.000	10.947

<r²> (average value of r²) Å²

<r²>	164.033
(<r²>)^1/2	12.808

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)