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	hartrees
Energy at 0K	-271.483616
Energy at 298.15K	-271.492993
HF Energy	-271.483616
Nuclear repulsion energy	289.112220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3119	7.09
2	A₁	3149	3013	8.09
3	A₁	3073	2940	43.54
4	A₁	1682	1609	0.44
5	A₁	1489	1425	2.63
6	A₁	1261	1206	4.05
7	A₁	1141	1091	0.11
8	A₁	961	919	3.87
9	A₁	896	857	9.38
10	A₁	789	755	1.99
11	A₁	747	714	57.67
12	A₁	421	403	7.90
13	A₂	3232	3092	0.00
14	A₂	1311	1254	0.00
15	A₂	1272	1217	0.00
16	A₂	1142	1093	0.00
17	A₂	947	906	0.00
18	A₂	915	875	0.00
19	A₂	726	695	0.00
20	A₂	456	436	0.00
21	B₁	3258	3116	15.84
22	B₁	3135	2999	32.29
23	B₁	1639	1568	13.33
24	B₁	1236	1182	2.50
25	B₁	1094	1046	0.53
26	B₁	1031	986	0.97
27	B₁	914	875	1.74
28	B₁	668	639	37.10
29	B₁	492	471	8.66
30	B₂	3234	3094	11.16
31	B₂	3146	3009	58.76
32	B₂	1357	1298	27.96
33	B₂	1287	1231	0.27
34	B₂	1183	1132	0.81
35	B₂	983	940	1.31
36	B₂	950	909	2.45
37	B₂	896	857	2.05
38	B₂	818	782	8.99
39	B₂	553	529	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.349
C2	0.000	1.109	0.264
C3	0.000	-1.109	0.264
C4	1.243	0.660	-0.517
C5	1.243	-0.660	-0.517
C6	-1.243	0.660	-0.517
C7	-1.243	-0.660	-0.517
H8	-0.898	0.000	1.967
H9	0.898	0.000	1.967
H10	0.000	2.140	0.602
H11	0.000	-2.140	0.602
H12	1.935	1.335	-0.996
H13	1.935	-1.335	-0.996
H14	-1.935	1.335	-0.996
H15	-1.935	-1.335	-0.996

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5521	1.5521	2.3378	2.3378	2.3378	2.3378	1.0902	1.0902	2.2666	2.2666	3.3205	3.3205	3.3205	3.3205
C2	1.5521		2.2188	1.5349	2.2993	1.5349	2.2993	2.2225	2.2225	1.0844	3.2667	2.3200	3.3624	2.3200	3.3624
C3	1.5521	2.2188		2.2993	1.5349	2.2993	1.5349	2.2225	2.2225	3.2667	1.0844	3.3624	2.3200	3.3624	2.3200
C4	2.3378	1.5349	2.2993		1.3208	2.4851	2.8143	3.3456	2.5942	2.2328	3.2616	1.0785	2.1655	3.2836	3.7826
C5	2.3378	2.2993	1.5349	1.3208		2.8143	2.4851	3.3456	2.5942	3.2616	2.2328	2.1655	1.0785	3.7826	3.2836
C6	2.3378	1.5349	2.2993	2.4851	2.8143		1.3208	2.5942	3.3456	2.2328	3.2616	3.2836	3.7826	1.0785	2.1655
C7	2.3378	2.2993	1.5349	2.8143	2.4851	1.3208		2.5942	3.3456	3.2616	2.2328	3.7826	3.2836	2.1655	1.0785
H8	1.0902	2.2225	2.2225	3.3456	3.3456	2.5942	2.5942		1.7961	2.6926	2.6926	4.3115	4.3115	3.4113	3.4113
H9	1.0902	2.2225	2.2225	2.5942	2.5942	3.3456	3.3456	1.7961		2.6926	2.6926	3.4113	3.4113	4.3115	4.3115
H10	2.2666	1.0844	3.2667	2.2328	3.2616	2.2328	3.2616	2.6926	2.6926		4.2796	2.6354	4.2860	2.6354	4.2860
H11	2.2666	3.2667	1.0844	3.2616	2.2328	3.2616	2.2328	2.6926	2.6926	4.2796		4.2860	2.6354	4.2860	2.6354
H12	3.3205	2.3200	3.3624	1.0785	2.1655	3.2836	3.7826	4.3115	3.4113	2.6354	4.2860		2.6695	3.8706	4.7019
H13	3.3205	3.3624	2.3200	2.1655	1.0785	3.7826	3.2836	4.3115	3.4113	4.2860	2.6354	2.6695		4.7019	3.8706
H14	3.3205	2.3200	3.3624	3.2836	3.7826	1.0785	2.1655	3.4113	4.3115	2.6354	4.2860	3.8706	4.7019		2.6695
H15	3.3205	3.3624	2.3200	3.7826	3.2836	2.1655	1.0785	3.4113	4.3115	4.2860	2.6354	4.7019	3.8706	2.6695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.448	C1	C2	C6	98.448
C1	C2	H10	117.462	C1	C3	C5	98.448
C1	C3	C7	98.448	C1	C3	H11	117.462
C2	C1	C3	91.247	C2	C1	H8	113.360
C2	C1	H9	113.360	C2	C4	C5	107.009
C2	C4	H12	124.243	C2	C6	C7	107.009
C2	C6	H14	124.243	C3	C1	H8	113.360
C3	C1	H9	113.360	C3	C5	C4	107.009
C3	C5	H13	124.243	C3	C7	C6	107.009
C3	C7	H15	124.243	C4	C2	C6	108.100
C4	C2	H10	115.887	C4	C5	H13	128.701
C5	C3	C7	108.100	C5	C3	H11	115.887
C5	C4	H12	128.701	C6	C2	H10	115.887
C6	C7	H15	128.701	C7	C3	H11	115.887
C7	C6	H14	128.701	H8	C1	H9	110.925

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.629
2	C	-0.268
3	C	-0.268
4	C	-0.616
5	C	-0.616
6	C	-0.616
7	C	-0.616
8	H	0.332
9	H	0.332
10	H	0.563
11	H	0.563
12	H	0.460
13	H	0.460
14	H	0.460
15	H	0.460

<r²>	151.434
(<r²>)^1/2	12.306

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)