CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-271.126457
Energy at 298.15K	-271.138734
HF Energy	-271.126457
Nuclear repulsion energy	306.516209

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3112	8.62
2	A'	3181	3050	5.07
3	A'	3136	3007	14.55
4	A'	3133	3003	19.05
5	A'	3077	2950	28.07
6	A'	3049	2923	19.59
7	A'	1656	1588	0.51
8	A'	1555	1491	2.46
9	A'	1527	1464	5.50
10	A'	1352	1296	1.36
11	A'	1324	1269	2.09
12	A'	1209	1159	0.51
13	A'	1183	1134	7.89
14	A'	1142	1095	0.56
15	A'	1056	1013	3.26
16	A'	989	948	0.65
17	A'	956	916	2.74
18	A'	919	881	1.38
19	A'	895	858	9.13
20	A'	829	795	1.69
21	A'	794	761	8.39
22	A'	766	734	43.04
23	A'	480	460	1.45
24	A'	399	383	3.02
25	A"	3218	3085	2.82
26	A"	3176	3045	30.90
27	A"	3116	2987	0.57
28	A"	3066	2940	17.84
29	A"	1534	1470	2.79
30	A"	1382	1325	14.16
31	A"	1332	1277	1.07
32	A"	1323	1269	0.01
33	A"	1310	1256	4.07
34	A"	1268	1215	0.57
35	A"	1198	1149	0.10
36	A"	1164	1116	0.59
37	A"	1077	1032	0.92
38	A"	1011	969	1.49
39	A"	987	947	0.00
40	A"	939	901	0.68
41	A"	852	816	3.61
42	A"	817	783	2.36
43	A"	692	664	0.23
44	A"	493	472	0.13
45	A"	243	233	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34025.5 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 32620.2 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 M06-2X/3-21G

A	B	C
0.12938	0.11359	0.09999

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.137	0.805	0.000
C2	0.227	0.257	1.137
C3	0.227	0.257	-1.137
C4	-1.138	0.772	0.669
C5	-1.138	0.772	-0.669
C6	0.227	-1.277	0.785
C7	0.227	-1.277	-0.785
H8	1.189	1.896	0.000
H9	2.137	0.359	0.000
H10	0.511	0.490	2.162
H11	0.511	0.490	-2.162
H12	-1.968	0.990	1.327
H13	-1.968	0.990	-1.327
H14	1.131	-1.754	1.175
H15	1.131	-1.754	-1.175
H16	-0.648	-1.779	1.202
H17	-0.648	-1.779	-1.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5564	1.5564	2.3720	2.3720	2.4044	2.4044	1.0920	1.0949	2.2727	2.2727	3.3819	3.3819	2.8163	2.8163	3.3634	3.3634
C2	1.5564		2.2741	1.5324	2.3222	1.5733	2.4589	2.2152	2.2252	1.0885	3.3191	2.3220	3.3807	2.2050	3.1944	2.2169	3.2219
C3	1.5564	2.2741		2.3222	1.5324	2.4589	1.5733	2.2152	2.2252	3.3191	1.0885	3.3807	2.3220	3.1944	2.2050	3.2219	2.2169
C4	2.3720	1.5324	2.3222		1.3387	2.4648	2.8597	2.6698	3.3682	2.2416	3.2883	1.0811	2.1732	3.4333	3.8642	2.6519	3.2016
C5	2.3720	2.3222	1.5324	1.3387		2.8597	2.4648	2.6698	3.3682	3.2883	2.2416	2.1732	1.0811	3.8642	3.4333	3.2016	2.6519
C6	2.4044	1.5733	2.4589	2.4648	2.8597		1.5703	3.4075	2.6347	2.2578	3.4477	3.2015	3.7972	1.0941	2.2104	1.0918	2.2285
C7	2.4044	2.4589	1.5733	2.8597	2.4648	1.5703		3.4075	2.6347	3.4477	2.2578	3.7972	3.2015	2.2104	1.0941	2.2285	1.0918
H8	1.0920	2.2152	2.2152	2.6698	2.6698	3.4075	3.4075		1.8058	2.6666	2.6666	3.5425	3.5425	3.8352	3.8352	4.2812	4.2812
H9	1.0949	2.2252	2.2252	3.3682	3.3682	2.6347	2.6347	1.8058		2.7084	2.7084	4.3600	4.3600	2.6187	2.6187	3.7115	3.7115
H10	2.2727	1.0885	3.3191	2.2416	3.2883	2.2578	3.4477	2.6666	2.7084		4.3234	2.6623	4.3089	2.5291	4.0685	2.7229	4.2196
H11	2.2727	3.3191	1.0885	3.2883	2.2416	3.4477	2.2578	2.6666	2.7084	4.3234		4.3089	2.6623	4.0685	2.5291	4.2196	2.7229
H12	3.3819	2.3220	3.3807	1.0811	2.1732	3.2015	3.7972	3.5425	4.3600	2.6623	4.3089		2.6549	4.1422	4.8368	3.0700	3.9757
H13	3.3819	3.3807	2.3220	2.1732	1.0811	3.7972	3.2015	3.5425	4.3600	4.3089	2.6623	2.6549		4.8368	4.1422	3.9757	3.0700
H14	2.8163	2.2050	3.1944	3.4333	3.8642	1.0941	2.2104	3.8352	2.6187	2.5291	4.0685	4.1422	4.8368		2.3491	1.7800	2.9689
H15	2.8163	3.1944	2.2050	3.8642	3.4333	2.2104	1.0941	3.8352	2.6187	4.0685	2.5291	4.8368	4.1422	2.3491		2.9689	1.7800
H16	3.3634	2.2169	3.2219	2.6519	3.2016	1.0918	2.2285	4.2812	3.7115	2.7229	4.2196	3.0700	3.9757	1.7800	2.9689		2.4035
H17	3.3634	3.2219	2.2169	3.2016	2.6519	2.2285	1.0918	4.2812	3.7115	4.2196	2.7229	3.9757	3.0700	2.9689	1.7800	2.4035

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.331	C1	C2	C6	100.393
C1	C2	H10	117.371	C1	C3	C5	100.331
C1	C3	C7	100.393	C1	C3	H11	117.371
C2	C1	C3	93.863	C2	C1	H8	112.339
C2	C1	H9	112.969	C2	C4	C5	107.770
C2	C4	H12	124.450	C2	C6	C7	102.923
C2	C6	H14	110.217	C2	C6	H16	111.290
C3	C1	H8	112.339	C3	C1	H9	112.969
C3	C5	C4	107.770	C3	C5	H13	124.450
C3	C7	C6	102.923	C3	C7	H15	110.217
C3	C7	H17	111.290	C4	C2	C6	105.048
C4	C2	H10	116.561	C4	C5	H13	127.495
C5	C3	C7	105.048	C5	C3	H11	116.561
C5	C4	H12	127.495	C6	C2	H10	114.811
C6	C7	H15	110.846	C6	C7	H17	112.430
C7	C3	H11	114.811	C7	C6	H14	110.846
C7	C6	H16	112.430	H8	C1	H9	111.326
H14	C6	H16	109.035	H15	C7	H17	109.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.292
2	C	-0.362
3	C	-0.362
4	C	-0.141
5	C	-0.141
6	C	-0.343
7	C	-0.343
8	H	0.209
9	H	0.189
10	H	0.193
11	H	0.193
12	H	0.197
13	H	0.197
14	H	0.200
15	H	0.200
16	H	0.203
17	H	0.203

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

	x	y	z	Total
	0.085	-0.280	0.000	0.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.297	-0.448	0.000
y	-0.448	-45.260	0.000
z	0.000	0.000	-42.046

Traceless
	x	y	z
x	1.356	-0.448	0.000
y	-0.448	-3.089	0.000
z	0.000	0.000	1.732

Polar
3z²-r²	3.465
x²-y²	2.963
xy	-0.448
xz	0.000
yz	0.000

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

	x	y	z
x	8.899	-0.623	0.000
y	-0.623	8.189	0.000
z	0.000	0.000	9.803

<r²> (average value of r²) Å²

<r²>	166.029
(<r²>)^1/2	12.885

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: M06-2X/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: M06-2X/3-21G

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)