CCCBDB listing of experimental data page 2

Experimental data for C₇H₈ (Norbornadiene)

Other names
2,5-Norbornadiene; Bicyclo[2.2.1]hepta-2,5-diene; Bicyclo[2.2.1]heptadiene; 3,6-Methano-1,4-cyclohexadiene; Dicycloheptadiene; Bicyclo[2.2.1]-2,5-heptadiene; Bicyclo[2,2,1]-2,5-heptadiene;

Other names

2,5-Norbornadiene; Bicyclo[2.2.1]hepta-2,5-diene; Bicyclo[2.2.1]heptadiene; 3,6-Methano-1,4-cyclohexadiene; Dicycloheptadiene; Bicyclo[2.2.1]-2,5-heptadiene; Bicyclo[2,2,1]-2,5-heptadiene;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2	SJYNFBVQFBRSIB-UHFFFAOYSA-N	C1C2C=CC1C=C2	Bicyclo[2.2.1]hepta-2,5-diene

INChI

INChIKey

SMILES

IUPAC name

InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2

SJYNFBVQFBRSIB-UHFFFAOYSA-N

C1C2C=CC1C=C2

Bicyclo[2.2.1]hepta-2,5-diene

State	Conformation
¹A₁	C2V

State

Conformation

¹A₁

C2V

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	240.00	20.00	kJ mol^-1	webbook
Hfg(0K)		20.00	kJ mol^-1	webbook
Heat Capacity (298.15K)	105.60		J K^-1 mol^-1	webbook

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	3103		2005Jen:7
2	A₁	2991
3	A₁	2939
4	A₁	1574
5	A₁	1450
6	A₁	1226
7	A₁	1102
8	A₁	937
9	A₁	873
10	A₁	774
11	A₁	726
12	A₁	421
13	A₂	3070
14	A₂	1269
15	A₂	1240
16	A₂	1108
17	A₂	911
18	A₂	891
19	A₂	710
20	A₂	444
21	B₁	3103
22	B₁	2991
23	B₁	1544
24	B₁	1204
25	B₁	1062
26	B₁	1015
27	B₁	891
28	B₁	665
29	B₁	501
30	B₂	3070
31	B₂	2991
32	B₂	1311
33	B₂	1249
34	B₂	1149
35	B₂	956
36	B₂	891
37	B₂	873
38	B₂	797
39	B₂	541

vibrational zero-point energy: 27281.5 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for C₇H₈ (Norbornadiene).

Rotational Constants (cm^-1)

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

A	B	C	reference	comment
0.14255	0.12043	0.10629	1993Knu/Gra:10845

Calculated rotational constants for C₇H₈ (Norbornadiene).

Product of moments of inertia
2625466	amu³Å⁶		1.2021933011466E-113	gm³ cm⁶

Geometric Data
picture of Norbornadiene

Point Group C_2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.530	0.003	2	4			1993Knu/Gra:10845
rCC	1.557	0.003	1	2			1993Knu/Gra:10845
rCC	1.336	0.003	4	5			1993Knu/Gra:10845
rHC	1.090	0.001	2	10			1993Knu/Gra:10845
rHC	1.081	0.001	4	12			1993Knu/Gra:10845
rHC	1.095	0.001	1	8			1993Knu/Gra:10845
aCCC	107.13	0.09	2	4	5		1993Knu/Gra:10845
aCCC	91.9	0.17	2	1	3		1993Knu/Gra:10845
aCCC	107.58	0.25	4	2	6		1993Knu/Gra:10845
aCCC	98.3	0.14	1	2	4		1993Knu/Gra:10845
aHCC	117.66	0.26	1	2	10		1993Knu/Gra:10845
aHCC	127.84	0.1	4	5	13		1993Knu/Gra:10845
aHCH	111.99	0.14	8	1	9		1993Knu/Gra:10845

Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	1.3618
C2	0.0000	1.1189	0.2794
C3	0.0000	-1.1189	0.2794
C4	1.2348	0.6681	-0.5042
C5	1.2348	-0.6681	-0.5042
C6	-1.2348	0.6681	-0.5042
C7	-1.2348	-0.6681	-0.5042
H8	-0.9081	0.0000	1.9744
H9	0.9081	0.0000	1.9744
H10	0.0000	2.1541	0.6216
H11	0.0000	-2.1541	0.6216
H12	1.9214	1.3312	-1.0115
H13	1.9214	-1.3312	-1.0115
H14	-1.9214	1.3312	-1.0115
H15	-1.9214	-1.3312	-1.0115

Atom - Atom Distances bond lengths

Distances in Å

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5568	1.5568	2.3352	2.3352	2.3352	2.3352	1.0954	1.0954	2.2777	2.2777	3.3311	3.3311	3.3311	3.3311
C2	1.5568		2.2378	1.5304	2.3091	1.5304	2.3091	2.2248	2.2248	1.0903	3.2908	2.3245	3.3706	2.3245	3.3706
C3	1.5568	2.2378		2.3091	1.5304	2.3091	1.5304	2.2248	2.2248	3.2908	1.0903	3.3706	2.3245	3.3706	2.3245
C4	2.3352	1.5304	2.3091		1.3362	2.4696	2.8079	3.3439	2.5878	2.2361	3.2798	1.0810	2.1739	3.2648	3.7704
C5	2.3352	2.3091	1.5304	1.3362		2.8079	2.4696	3.3439	2.5878	3.2798	2.2361	2.1739	1.0810	3.7704	3.2648
C6	2.3352	1.5304	2.3091	2.4696	2.8079		1.3362	2.5878	3.3439	2.2361	3.2798	3.2648	3.7704	1.0810	2.1739
C7	2.3352	2.3091	1.5304	2.8079	2.4696	1.3362		2.5878	3.3439	3.2798	2.2361	3.7704	3.2648	2.1739	1.0810
H8	1.0954	2.2248	2.2248	3.3439	3.3439	2.5878	2.5878		1.8162	2.7009	2.7009	4.3236	4.3236	3.4226	3.4226
H9	1.0954	2.2248	2.2248	2.5878	2.5878	3.3439	3.3439	1.8162		2.7009	2.7009	3.4226	3.4226	4.3236	4.3236
H10	2.2777	1.0903	3.2908	2.2361	3.2798	2.2361	3.2798	2.7009	2.7009		4.3082	2.6525	4.3019	2.6525	4.3019
H11	2.2777	3.2908	1.0903	3.2798	2.2361	3.2798	2.2361	2.7009	2.7009	4.3082		4.3019	2.6525	4.3019	2.6525
H12	3.3311	2.3245	3.3706	1.0810	2.1739	3.2648	3.7704	4.3236	3.4226	2.6525	4.3019		2.6624	3.8428	4.6750
H13	3.3311	3.3706	2.3245	2.1739	1.0810	3.7704	3.2648	4.3236	3.4226	4.3019	2.6525	2.6624		4.6750	3.8428
H14	3.3311	2.3245	3.3706	3.2648	3.7704	1.0810	2.1739	3.4226	4.3236	2.6525	4.3019	3.8428	4.6750		2.6624
H15	3.3311	3.3706	2.3245	3.7704	3.2648	2.1739	1.0810	3.4226	4.3236	4.3019	2.6525	4.6750	3.8428	2.6624

Calculated geometries for C₇H₈ (Norbornadiene).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.296	C1	C2	C6	98.296
C1	C2	H10	117.658	C1	C3	C5	98.296
C1	C3	C7	98.296	C1	C3	H11	117.658
C2	C1	C3	91.900	C2	C1	H8	112.882
C2	C1	H9	112.882	C2	C4	C5	107.132
C2	C4	H12	124.897	C2	C6	C7	107.132
C2	C6	H14	124.897	C3	C1	H8	112.882
C3	C1	H9	112.882	C3	C5	C4	107.132
C3	C5	H13	124.897	C3	C7	C6	107.132
C3	C7	H15	124.897	C4	C2	C6	107.583
C4	C2	H10	116.129	C4	C5	H13	127.838
C5	C3	C7	107.583	C5	C3	H11	116.129
C5	C4	H12	127.838	C6	C2	H10	116.129
C6	C7	H15	127.838	C7	C3	H11	116.129
C7	C6	H14	127.838	H8	C1	H9	111.993

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
C-C	6
C=C	2
H-C	8

Connectivity

Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	C6
C2	H10
C3	C5
C3	C7
C3	H11
C4	C5
C4	H12
C5	H13
C6	C7
C6	H14
C7	H15

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A₁

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
8.380	0.040			webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True							C_2v	1	2

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₇H₈ (Norbornadiene).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True						C_2v	1	2

Calculated electric quadrupole moments for C₇H₈ (Norbornadiene).

References
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squib	reference	DOI
1993Knu/Gra:10845	G Knuchel, G Grassi, B Vogelsanger, A Bauder "Molecular Structure of Norbornadiene as Determined by Microwave Fourier Transform Spectroscopy" J. Am. Chem. Soc. 1993, 115, 10845-10848	10.1021/ja00076a047
2005Jen:7	JO Jensen "Vibrational frequencies and structural determination of norbornadiene" J. Mol. Struct. Theochem 715 (2005) 7-13	10.1016/j.theochem.2004.09.056
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	C6
C2	H10
C3	C5
C3	C7
C3	H11
C4	C5
C4	H12
C5	H13
C6	C7
C6	H14
C7	H15

Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	C6
C2	H10
C3	C5
C3	C7
C3	H11
C4	C5
C4	H12
C5	H13
C6	C7
C6	H14
C7	H15

Experimental data for C7H8 (Norbornadiene)

Experimental data for C₇H₈ (Norbornadiene)

Atom 1	Atom 2
C1	C2
C1	C3
C1	H8
C1	H9
C2	C4
C2	C6
C2	H10
C3	C5
C3	C7
C3	H11
C4	C5
C4	H12
C5	H13
C6	C7
C6	H14
C7	H15