CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-269.464154
Energy at 298.15K	-269.476063
HF Energy	-269.464154
Nuclear repulsion energy	303.803869

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3119	0.01
2	A'	3474	3100	4.24
3	A'	3467	3094	3.39
4	A'	3419	3052	0.80
5	A'	3352	2991	3.51
6	A'	3348	2988	2.55
7	A'	1782	1590	0.16
8	A'	1683	1502	0.03
9	A'	1659	1480	0.03
10	A'	1457	1300	3.04
11	A'	1423	1270	0.44
12	A'	1314	1173	0.94
13	A'	1230	1098	2.22
14	A'	1185	1057	0.50
15	A'	1130	1009	1.24
16	A'	1055	942	0.49
17	A'	1026	916	0.03
18	A'	987	881	0.66
19	A'	958	855	1.72
20	A'	878	784	1.23
21	A'	824	735	2.03
22	A'	770	687	18.39
23	A'	483	431	1.10
24	A'	400	357	0.91
25	A"	3460	3088	0.80
26	A"	3458	3086	8.27
27	A"	3415	3047	5.15
28	A"	3347	2987	2.75
29	A"	1667	1487	0.00
30	A"	1483	1324	5.97
31	A"	1439	1284	0.15
32	A"	1395	1245	0.03
33	A"	1378	1230	0.32
34	A"	1350	1205	0.00
35	A"	1306	1166	0.00
36	A"	1219	1088	0.11
37	A"	1135	1013	0.49
38	A"	1046	934	0.06
39	A"	1022	912	0.36
40	A"	998	890	0.86
41	A"	909	812	0.94
42	A"	856	764	0.73
43	A"	705	629	0.16
44	A"	508	453	0.10
45	A"	260	232	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36575.5 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 32640.0 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 B3LYP/STO-3G

A	B	C
0.12832	0.11093	0.09761

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.148	0.801	0.000
C2	0.225	0.249	1.142
C3	0.225	0.249	-1.142
C4	-1.142	0.803	0.671
C5	-1.142	0.803	-0.671
C6	0.225	-1.297	0.789
C7	0.225	-1.297	-0.789
H8	1.218	1.901	0.000
H9	2.158	0.359	0.000
H10	0.512	0.478	2.182
H11	0.512	0.478	-2.182
H12	-1.968	1.056	1.346
H13	-1.968	1.056	-1.346
H14	1.132	-1.782	1.185
H15	1.132	-1.782	-1.185
H16	-0.654	-1.813	1.208
H17	-0.654	-1.813	-1.208

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5691	1.5691	2.3864	2.3864	2.4243	2.4243	1.1020	1.1030	2.2958	2.2958	3.4040	3.4040	2.8420	2.8420	3.3973	3.3973
C2	1.5691		2.2837	1.5481	2.3371	1.5852	2.4729	2.2410	2.2482	1.1030	3.3440	2.3455	3.4132	2.2242	3.2188	2.2418	3.2473
C3	1.5691	2.2837		2.3371	1.5481	2.4729	1.5852	2.2410	2.2482	3.3440	1.1030	3.4132	2.3455	3.2188	2.2242	3.2473	2.2418
C4	2.3864	1.5481	2.3371		1.3424	2.5079	2.8995	2.6885	3.3970	2.2632	3.3136	1.0964	2.1946	3.4807	3.9111	2.7145	3.2577
C5	2.3864	2.3371	1.5481	1.3424		2.8995	2.5079	2.6885	3.3970	3.3136	2.2632	2.1946	1.0964	3.9111	3.4807	3.2577	2.7145
C6	2.4243	1.5852	2.4729	2.5079	2.8995		1.5774	3.4404	2.6648	2.2743	3.4721	3.2640	3.8601	1.1027	2.2259	1.1019	2.2419
C7	2.4243	2.4729	1.5852	2.8995	2.5079	1.5774		3.4404	2.6648	3.4721	2.2743	3.8601	3.2640	2.2259	1.1027	2.2419	1.1019
H8	1.1020	2.2410	2.2410	2.6885	2.6885	3.4404	3.4404		1.8064	2.6993	2.6993	3.5608	3.5608	3.8698	3.8698	4.3312	4.3312
H9	1.1030	2.2482	2.2482	3.3970	3.3970	2.6648	2.6648	1.8064		2.7361	2.7361	4.3960	4.3960	2.6529	2.6529	3.7528	3.7528
H10	2.2958	1.1030	3.3440	2.2632	3.3136	2.2743	3.4721	2.6993	2.7361		4.3638	2.6797	4.3509	2.5462	4.1021	2.7482	4.2543
H11	2.2958	3.3440	1.1030	3.3136	2.2632	3.4721	2.2743	2.6993	2.7361	4.3638		4.3509	2.6797	4.1021	2.5462	4.2543	2.7482
H12	3.4040	2.3455	3.4132	1.0964	2.1946	3.2640	3.8601	3.5608	4.3960	2.6797	4.3509		2.6925	4.2058	4.9062	3.1584	4.0599
H13	3.4040	3.4132	2.3455	2.1946	1.0964	3.8601	3.2640	3.5608	4.3960	4.3509	2.6797	2.6925		4.9062	4.2058	4.0599	3.1584
H14	2.8420	2.2242	3.2188	3.4807	3.9111	1.1027	2.2259	3.8698	2.6529	2.5462	4.1021	4.2058	4.9062		2.3703	1.7865	2.9866
H15	2.8420	3.2188	2.2242	3.9111	3.4807	2.2259	1.1027	3.8698	2.6529	4.1021	2.5462	4.9062	4.2058	2.3703		2.9866	1.7865
H16	3.3973	2.2418	3.2473	2.7145	3.2577	1.1019	2.2419	4.3312	3.7528	2.7482	4.2543	3.1584	4.0599	1.7865	2.9866		2.4168
H17	3.3973	3.2473	2.2418	3.2577	2.7145	2.2419	1.1019	4.3312	3.7528	4.2543	2.7482	4.0599	3.1584	2.9866	1.7865	2.4168

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	99.913	C1	C2	C6	100.449
C1	C2	H10	117.383	C1	C3	C5	99.913
C1	C3	C7	100.449	C1	C3	H11	117.383
C2	C1	C3	93.389	C2	C1	H8	112.899
C2	C1	H9	113.423	C2	C4	C5	107.701
C2	C4	H12	124.095	C2	C6	C7	102.873
C2	C6	H14	110.395	C2	C6	H16	111.822
C3	C1	H8	112.899	C3	C1	H9	113.423
C3	C5	C4	107.701	C3	C5	H13	124.095
C3	C7	C6	102.873	C3	C7	H15	110.395
C3	C7	H17	111.822	C4	C2	C6	106.333
C4	C2	H10	116.230	C4	C5	H13	128.004
C5	C3	C7	106.333	C5	C3	H11	116.230
C5	C4	H12	128.004	C6	C2	H10	114.369
C6	C7	H15	111.074	C6	C7	H17	112.390
C7	C3	H11	114.369	C7	C6	H14	111.074
C7	C6	H16	112.390	H8	C1	H9	110.018
H14	C6	H16	108.257	H15	C7	H17	108.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.057
3	C	-0.057
4	C	-0.091
5	C	-0.091
6	C	-0.134
7	C	-0.134
8	H	0.071
9	H	0.065
10	H	0.069
11	H	0.069
12	H	0.072
13	H	0.072
14	H	0.068
15	H	0.068
16	H	0.069
17	H	0.069

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

	x	y	z	Total
	0.139	-0.213	0.000	0.255
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.691	-0.306	0.000
y	-0.306	-41.252	0.000
z	0.000	0.000	-39.761

Traceless
	x	y	z
x	0.816	-0.306	0.000
y	-0.306	-1.526	0.000
z	0.000	0.000	0.711

Polar
3z²-r²	1.421
x²-y²	1.561
xy	-0.306
xz	0.000
yz	0.000

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

	x	y	z
x	5.395	-0.542	0.000
y	-0.542	4.740	0.000
z	0.000	0.000	6.147

<r²> (average value of r²) Å²

<r²>	166.981
(<r²>)^1/2	12.922

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)