CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-270.952036
Energy at 298.15K	-270.964327
HF Energy	-270.952036
Nuclear repulsion energy	307.259243

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3147	13.33
2	A'	3176	3060	7.48
3	A'	3169	3052	30.77
4	A'	3164	3048	18.17
5	A'	3104	2990	34.99
6	A'	3094	2980	25.56
7	A'	1655	1594	0.54
8	A'	1555	1498	2.80
9	A'	1522	1466	6.60
10	A'	1352	1302	1.68
11	A'	1326	1277	2.13
12	A'	1209	1165	0.57
13	A'	1189	1145	8.79
14	A'	1144	1102	1.05
15	A'	1058	1019	2.71
16	A'	995	959	0.70
17	A'	960	924	2.29
18	A'	925	891	1.09
19	A'	899	866	9.21
20	A'	837	806	1.26
21	A'	797	768	5.31
22	A'	750	722	50.29
23	A'	478	460	1.75
24	A'	396	381	3.67
25	A"	3237	3119	4.82
26	A"	3170	3054	43.18
27	A"	3147	3032	1.51
28	A"	3091	2977	20.58
29	A"	1534	1477	3.16
30	A"	1384	1333	16.43
31	A"	1333	1284	1.29
32	A"	1327	1278	0.08
33	A"	1313	1264	4.52
34	A"	1269	1223	0.89
35	A"	1204	1160	0.20
36	A"	1172	1129	0.49
37	A"	1077	1037	0.92
38	A"	995	958	0.02
39	A"	986	950	2.03
40	A"	941	906	1.25
41	A"	856	825	3.99
42	A"	821	791	2.66
43	A"	696	671	0.30
44	A"	497	479	0.15
45	A"	250	241	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34157.6 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 32904.0 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 HSEh1PBE/3-21G

A	B	C
0.12994	0.11434	0.10061

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	0.806	0.000
C2	0.227	0.256	1.134
C3	0.227	0.256	-1.134
C4	-1.134	0.767	0.670
C5	-1.134	0.767	-0.670
C6	0.227	-1.272	0.782
C7	0.227	-1.272	-0.782
H8	1.178	1.899	0.000
H9	2.135	0.365	0.000
H10	0.513	0.489	2.159
H11	0.513	0.489	-2.159
H12	-1.968	0.976	1.328
H13	-1.968	0.976	-1.328
H14	1.132	-1.751	1.172
H15	1.132	-1.751	-1.172
H16	-0.648	-1.776	1.200
H17	-0.648	-1.776	-1.200

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5509	1.5509	2.3629	2.3629	2.3972	2.3972	1.0937	1.0960	2.2680	2.2680	3.3760	3.3760	2.8126	2.8126	3.3577	3.3577
C2	1.5509		2.2675	1.5261	2.3167	1.5682	2.4508	2.2103	2.2218	1.0897	3.3134	2.3181	3.3755	2.2024	3.1883	2.2140	3.2161
C3	1.5509	2.2675		2.3167	1.5261	2.4508	1.5682	2.2103	2.2218	3.3134	1.0897	3.3755	2.3181	3.1883	2.2024	3.2161	2.2140
C4	2.3629	1.5261	2.3167		1.3398	2.4542	2.8494	2.6594	3.3610	2.2380	3.2855	1.0823	2.1746	3.4249	3.8562	2.6428	3.1938
C5	2.3629	2.3167	1.5261	1.3398		2.8494	2.4542	2.6594	3.3610	3.2855	2.2380	2.1746	1.0823	3.8562	3.4249	3.1938	2.6428
C6	2.3972	1.5682	2.4508	2.4542	2.8494		1.5644	3.4010	2.6324	2.2538	3.4402	3.1889	3.7846	1.0959	2.2063	1.0932	2.2248
C7	2.3972	2.4508	1.5682	2.8494	2.4542	1.5644		3.4010	2.6324	3.4402	2.2538	3.7846	3.1889	2.2063	1.0959	2.2248	1.0932
H8	1.0937	2.2103	2.2103	2.6594	2.6594	3.4010	3.4010		1.8081	2.6624	2.6624	3.5364	3.5364	3.8334	3.8334	4.2751	4.2751
H9	1.0960	2.2218	2.2218	3.3610	3.3610	2.6324	2.6324	1.8081		2.7030	2.7030	4.3552	4.3552	2.6182	2.6182	3.7107	3.7107
H10	2.2680	1.0897	3.3134	2.2380	3.2855	2.2538	3.4402	2.6624	2.7030		4.3182	2.6616	4.3070	2.5252	4.0618	2.7205	4.2148
H11	2.2680	3.3134	1.0897	3.2855	2.2380	3.4402	2.2538	2.6624	2.7030	4.3182		4.3070	2.6616	4.0618	2.5252	4.2148	2.7205
H12	3.3760	2.3181	3.3755	1.0823	2.1746	3.1889	3.7846	3.5364	4.3552	2.6616	4.3070		2.6552	4.1319	4.8267	3.0548	3.9629
H13	3.3760	3.3755	2.3181	2.1746	1.0823	3.7846	3.1889	3.5364	4.3552	4.3070	2.6616	2.6552		4.8267	4.1319	3.9629	3.0548
H14	2.8126	2.2024	3.1883	3.4249	3.8562	1.0959	2.2063	3.8334	2.6182	2.5252	4.0618	4.1319	4.8267		2.3439	1.7812	2.9661
H15	2.8126	3.1883	2.2024	3.8562	3.4249	2.2063	1.0959	3.8334	2.6182	4.0618	2.5252	4.8267	4.1319	2.3439		2.9661	1.7812
H16	3.3577	2.2140	3.2161	2.6428	3.1938	1.0932	2.2248	4.2751	3.7107	2.7205	4.2148	3.0548	3.9629	1.7812	2.9661		2.4000
H17	3.3577	3.2161	2.2140	3.1938	2.6428	2.2248	1.0932	4.2751	3.7107	4.2148	2.7205	3.9629	3.0548	2.9661	1.7812	2.4000

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.334	C1	C2	C6	100.451
C1	C2	H10	117.319	C1	C3	C5	100.334
C1	C3	C7	100.451	C1	C3	H11	117.319
C2	C1	C3	93.947	C2	C1	H8	112.242
C2	C1	H9	113.032	C2	C4	C5	107.695
C2	C4	H12	124.544	C2	C6	C7	102.953
C2	C6	H14	110.264	C2	C6	H16	111.328
C3	C1	H8	112.242	C3	C1	H9	113.032
C3	C5	C4	107.695	C3	C5	H13	124.544
C3	C7	C6	102.953	C3	C7	H15	110.264
C3	C7	H17	111.328	C4	C2	C6	104.953
C4	C2	H10	116.661	C4	C5	H13	127.424
C5	C3	C7	104.953	C5	C3	H11	116.661
C5	C4	H12	127.424	C6	C2	H10	114.788
C6	C7	H15	110.833	C6	C7	H17	112.467
C7	C3	H11	114.788	C7	C6	H14	110.833
C7	C6	H16	112.467	H8	C1	H9	111.321
H14	C6	H16	108.907	H15	C7	H17	108.907

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.329
2	C	-0.378
3	C	-0.378
4	C	-0.140
5	C	-0.140
6	C	-0.375
7	C	-0.375
8	H	0.225
9	H	0.206
10	H	0.203
11	H	0.203
12	H	0.205
13	H	0.205
14	H	0.215
15	H	0.215
16	H	0.219
17	H	0.219

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

	x	y	z	Total
	0.089	-0.309	0.000	0.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.891	-0.437	0.000
y	-0.437	-44.965	0.000
z	0.000	0.000	-41.676

Traceless
	x	y	z
x	1.430	-0.437	0.000
y	-0.437	-3.182	0.000
z	0.000	0.000	1.752

Polar
3z²-r²	3.504
x²-y²	3.074
xy	-0.437
xz	0.000
yz	0.000

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

	x	y	z
x	9.006	-0.644	0.000
y	-0.644	8.253	0.000
z	0.000	0.000	9.841

<r²> (average value of r²) Å²

<r²>	165.085
(<r²>)^1/2	12.849

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: HSEh1PBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)