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	hartrees
Energy at 0K	-44.201667
Energy at 298.15K	-44.210956
Nuclear repulsion energy	145.383867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3141	10.65
2	A₁	3138	3039	18.68
3	A₁	3066	2970	67.83
4	A₁	1627	1576	0.59
5	A₁	1516	1468	2.50
6	A₁	1255	1216	2.93
7	A₁	1124	1088	0.70
8	A₁	943	913	6.64
9	A₁	884	856	25.32
10	A₁	778	754	0.68
11	A₁	762	738	90.24
12	A₁	426	413	8.76
13	A₂	3203	3101	0.00
14	A₂	1290	1249	0.00
15	A₂	1264	1224	0.00
16	A₂	1128	1093	0.00
17	A₂	933	904	0.00
18	A₂	912	883	0.00
19	A₂	710	688	0.00
20	A₂	440	426	0.00
21	B₁	3239	3136	33.96
22	B₁	3141	3041	60.89
23	B₁	1585	1535	11.50
24	B₁	1233	1194	2.71
25	B₁	1084	1050	3.50
26	B₁	1042	1009	2.49
27	B₁	905	877	4.06
28	B₁	697	675	64.29
29	B₁	506	490	9.45
30	B₂	3205	3104	19.20
31	B₂	3130	3031	88.64
32	B₂	1345	1303	29.47
33	B₂	1289	1249	0.67
34	B₂	1181	1144	0.99
35	B₂	975	944	1.00
36	B₂	944	914	3.72
37	B₂	886	858	1.92
38	B₂	800	775	11.66
39	B₂	544	527	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.375
C2	0.000	1.142	0.276
C3	0.000	-1.142	0.276
C4	1.262	0.684	-0.529
C5	1.262	-0.684	-0.529
C6	-1.262	0.684	-0.529
C7	-1.262	-0.684	-0.529
H8	-0.908	0.000	2.001
H9	0.908	0.000	2.001
H10	0.000	2.185	0.618
H11	0.000	-2.185	0.618
H12	1.956	1.359	-1.030
H13	1.956	-1.359	-1.030
H14	-1.956	1.359	-1.030
H15	-1.956	-1.359	-1.030

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5850	1.5850	2.3841	2.3841	2.3841	2.3841	1.1022	1.1022	2.3121	2.3121	3.3843	3.3843	3.3843	3.3843
C2	1.5850		2.2848	1.5654	2.3614	1.5654	2.3614	2.2587	2.2587	1.0970	3.3446	2.3617	3.4331	2.3617	3.4331
C3	1.5850	2.2848		2.3614	1.5654	2.3614	1.5654	2.2587	2.2587	3.3446	1.0970	3.4331	2.3617	3.4331	2.3617
C4	2.3841	1.5654	2.3614		1.3680	2.5238	2.8707	3.4016	2.6438	2.2715	3.3373	1.0898	2.2147	3.3256	3.8441
C5	2.3841	2.3614	1.5654	1.3680		2.8707	2.5238	3.4016	2.6438	3.3373	2.2715	2.2147	1.0898	3.8441	3.3256
C6	2.3841	1.5654	2.3614	2.5238	2.8707		1.3680	2.6438	3.4016	2.2715	3.3373	3.3256	3.8441	1.0898	2.2147
C7	2.3841	2.3614	1.5654	2.8707	2.5238	1.3680		2.6438	3.4016	3.3373	2.2715	3.8441	3.3256	2.2147	1.0898
H8	1.1022	2.2587	2.2587	3.4016	3.4016	2.6438	2.6438		1.8152	2.7399	2.7399	4.3848	4.3848	3.4823	3.4823
H9	1.1022	2.2587	2.2587	2.6438	2.6438	3.4016	3.4016	1.8152		2.7399	2.7399	3.4823	3.4823	4.3848	4.3848
H10	2.3121	1.0970	3.3446	2.2715	3.3373	2.2715	3.3373	2.7399	2.7399		4.3694	2.6876	4.3699	2.6876	4.3699
H11	2.3121	3.3446	1.0970	3.3373	2.2715	3.3373	2.2715	2.7399	2.7399	4.3694		4.3699	2.6876	4.3699	2.6876
H12	3.3843	2.3617	3.4331	1.0898	2.2147	3.3256	3.8441	4.3848	3.4823	2.6876	4.3699		2.7173	3.9116	4.7628
H13	3.3843	3.4331	2.3617	2.2147	1.0898	3.8441	3.3256	4.3848	3.4823	4.3699	2.6876	2.7173		4.7628	3.9116
H14	3.3843	2.3617	3.4331	3.3256	3.8441	1.0898	2.2147	3.4823	4.3848	2.6876	4.3699	3.9116	4.7628		2.7173
H15	3.3843	3.4331	2.3617	3.8441	3.3256	2.2147	1.0898	3.4823	4.3848	4.3699	2.6876	4.7628	3.9116	2.7173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.359	C1	C2	C6	98.359
C1	C2	H10	117.955	C1	C3	C5	98.359
C1	C3	C7	98.359	C1	C3	H11	117.955
C2	C1	C3	92.236	C2	C1	H8	113.163
C2	C1	H9	113.163	C2	C4	C5	107.028
C2	C4	H12	124.640	C2	C6	C7	107.028
C2	C6	H14	124.640	C3	C1	H8	113.163
C3	C1	H9	113.163	C3	C5	C4	107.028
C3	C5	H13	124.640	C3	C7	C6	107.028
C3	C7	H15	124.640	C4	C2	C6	107.439
C4	C2	H10	116.010	C4	C5	H13	128.246
C5	C3	C7	107.439	C5	C3	H11	116.010
C5	C4	H12	128.246	C6	C2	H10	116.010
C6	C7	H15	128.246	C7	C3	H11	116.010
C7	C6	H14	128.246	H8	C1	H9	110.853

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/CEP-31G

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	-0.500
2	C	-0.116
3	C	-0.116
4	C	-0.320
5	C	-0.320
6	C	-0.320
7	C	-0.320
8	H	0.184
9	H	0.184
10	H	0.234
11	H	0.234
12	H	0.294
13	H	0.294
14	H	0.294
15	H	0.294

<r²>	128.602
(<r²>)^1/2	11.340

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)