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	hartrees
Energy at 0K	-271.135513
Energy at 298.15K	-271.144644
Nuclear repulsion energy	286.713634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3142	7.80
2	A₁	3060	3028	8.52
3	A₁	2988	2957	43.69
4	A₁	1611	1594	0.18
5	A₁	1430	1415	0.61
6	A₁	1219	1207	2.53
7	A₁	1096	1085	0.26
8	A₁	929	920	1.93
9	A₁	876	867	4.68
10	A₁	760	752	2.45
11	A₁	730	722	39.90
12	A₁	417	412	2.75
13	A₂	3146	3113	0.00
14	A₂	1245	1232	0.00
15	A₂	1214	1202	0.00
16	A₂	1097	1086	0.00
17	A₂	896	887	0.00
18	A₂	873	864	0.00
19	A₂	698	691	0.00
20	A₂	440	435	0.00
21	B₁	3172	3139	20.13
22	B₁	3055	3024	34.03
23	B₁	1570	1554	7.25
24	B₁	1189	1177	1.68
25	B₁	1048	1037	0.08
26	B₁	997	986	0.14
27	B₁	887	878	0.94
28	B₁	660	653	27.77
29	B₁	485	480	4.94
30	B₂	3147	3115	10.79
31	B₂	3058	3026	55.40
32	B₂	1296	1283	20.53
33	B₂	1225	1212	0.06
34	B₂	1132	1121	1.03
35	B₂	941	931	0.00
36	B₂	893	884	1.90
37	B₂	865	856	2.83
38	B₂	792	784	6.75
39	B₂	530	524	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	1.124	0.273
C3	0.000	-1.124	0.273
C4	1.245	0.671	-0.521
C5	1.245	-0.671	-0.521
C6	-1.245	0.671	-0.521
C7	-1.245	-0.671	-0.521
H8	-0.908	0.000	1.979
H9	0.908	0.000	1.979
H10	0.000	2.167	0.616
H11	0.000	-2.167	0.616
H12	1.935	1.349	-1.023
H13	1.935	-1.349	-1.023
H14	-1.935	1.349	-1.023
H15	-1.935	-1.349	-1.023

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5601	1.5601	2.3493	2.3493	2.3493	2.3493	1.1020	1.1020	2.2894	2.2894	3.3493	3.3493	3.3493	3.3493
C2	1.5601		2.2481	1.5447	2.3244	1.5447	2.3244	2.2358	2.2358	1.0978	3.3087	2.3396	3.3971	2.3396	3.3971
C3	1.5601	2.2481		2.3244	1.5447	2.3244	1.5447	2.2358	2.2358	3.3087	1.0978	3.3971	2.3396	3.3971	2.3396
C4	2.3493	1.5447	2.3244		1.3420	2.4906	2.8291	3.3670	2.6101	2.2540	3.3009	1.0898	2.1930	3.2903	3.8010
C5	2.3493	2.3244	1.5447	1.3420		2.8291	2.4906	3.3670	2.6101	3.3009	2.2540	2.1930	1.0898	3.8010	3.2903
C6	2.3493	1.5447	2.3244	2.4906	2.8291		1.3420	2.6101	3.3670	2.2540	3.3009	3.2903	3.8010	1.0898	2.1930
C7	2.3493	2.3244	1.5447	2.8291	2.4906	1.3420		2.6101	3.3670	3.3009	2.2540	3.8010	3.2903	2.1930	1.0898
H8	1.1020	2.2358	2.2358	3.3670	3.3670	2.6101	2.6101		1.8166	2.7163	2.7163	4.3492	4.3492	3.4475	3.4475
H9	1.1020	2.2358	2.2358	2.6101	2.6101	3.3670	3.3670	1.8166		2.7163	2.7163	3.4475	3.4475	4.3492	4.3492
H10	2.2894	1.0978	3.3087	2.2540	3.3009	2.2540	3.3009	2.7163	2.7163		4.3337	2.6642	4.3350	2.6642	4.3350
H11	2.2894	3.3087	1.0978	3.3009	2.2540	3.3009	2.2540	2.7163	2.7163	4.3337		4.3350	2.6642	4.3350	2.6642
H12	3.3493	2.3396	3.3971	1.0898	2.1930	3.2903	3.8010	4.3492	3.4475	2.6642	4.3350		2.6986	3.8699	4.7179
H13	3.3493	3.3971	2.3396	2.1930	1.0898	3.8010	3.2903	4.3492	3.4475	4.3350	2.6642	2.6986		4.7179	3.8699
H14	3.3493	2.3396	3.3971	3.2903	3.8010	1.0898	2.1930	3.4475	4.3492	2.6642	4.3350	3.8699	4.7179		2.6986
H15	3.3493	3.3971	2.3396	3.8010	3.2903	2.1930	1.0898	3.4475	4.3492	4.3350	2.6642	4.7179	3.8699	2.6986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.339	C1	C2	C6	98.339
C1	C2	H10	117.888	C1	C3	C5	98.339
C1	C3	C7	98.339	C1	C3	H11	117.888
C2	C1	C3	92.188	C2	C1	H8	113.124
C2	C1	H9	113.124	C2	C4	C5	107.055
C2	C4	H12	124.356	C2	C6	C7	107.055
C2	C6	H14	124.356	C3	C1	H8	113.124
C3	C1	H9	113.124	C3	C5	C4	107.055
C3	C5	H13	124.356	C3	C7	C6	107.055
C3	C7	H15	124.356	C4	C2	C6	107.450
C4	C2	H10	116.050	C4	C5	H13	128.490
C5	C3	C7	107.450	C5	C3	H11	116.050
C5	C4	H12	128.490	C6	C2	H10	116.050
C6	C7	H15	128.490	C7	C3	H11	116.050
C7	C6	H14	128.490	H8	C1	H9	111.014

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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Number	Element	Mulliken
1	C	-0.211
2	C	-0.124
3	C	-0.124
4	C	-0.074
5	C	-0.074
6	C	-0.074
7	C	-0.074
8	H	0.106
9	H	0.106
10	H	0.068
11	H	0.068
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.102

<r²>	153.119
(<r²>)^1/2	12.374

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)