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	hartrees
Energy at 0K	-271.127032
Energy at 298.15K	-271.136150
Nuclear repulsion energy	286.405137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3136	8.32
2	A₁	3067	3025	9.11
3	A₁	2998	2957	45.41
4	A₁	1621	1599	0.21
5	A₁	1448	1428	0.35
6	A₁	1225	1209	2.76
7	A₁	1098	1083	0.21
8	A₁	929	917	1.96
9	A₁	875	863	4.73
10	A₁	761	751	1.23
11	A₁	724	714	45.98
12	A₁	417	411	3.25
13	A₂	3152	3109	0.00
14	A₂	1257	1240	0.00
15	A₂	1225	1208	0.00
16	A₂	1103	1088	0.00
17	A₂	897	885	0.00
18	A₂	868	856	0.00
19	A₂	698	689	0.00
20	A₂	440	434	0.00
21	B₁	3177	3134	22.60
22	B₁	3064	3022	35.97
23	B₁	1579	1558	7.11
24	B₁	1198	1181	1.67
25	B₁	1053	1039	0.19
26	B₁	1005	991	0.21
27	B₁	888	876	1.00
28	B₁	651	643	29.98
29	B₁	489	482	6.06
30	B₂	3154	3110	11.93
31	B₂	3065	3023	55.72
32	B₂	1304	1287	19.74
33	B₂	1235	1219	0.00
34	B₂	1142	1126	0.92
35	B₂	944	931	0.01
36	B₂	893	880	1.84
37	B₂	864	852	3.40
38	B₂	793	782	6.79
39	B₂	531	523	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	1.125	0.273
C3	0.000	-1.125	0.273
C4	1.247	0.673	-0.521
C5	1.247	-0.673	-0.521
C6	-1.247	0.673	-0.521
C7	-1.247	-0.673	-0.521
H8	-0.908	0.000	1.981
H9	0.908	0.000	1.981
H10	0.000	2.169	0.619
H11	0.000	-2.169	0.619
H12	1.937	1.349	-1.027
H13	1.937	-1.349	-1.027
H14	-1.937	1.349	-1.027
H15	-1.937	-1.349	-1.027

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5610	1.5610	2.3506	2.3506	2.3506	2.3506	1.1027	1.1027	2.2903	2.2903	3.3540	3.3540	3.3540	3.3540
C2	1.5610		2.2505	1.5457	2.3273	1.5457	2.3273	2.2376	2.2376	1.0992	3.3120	2.3442	3.4009	2.3442	3.4009
C3	1.5610	2.2505		2.3273	1.5457	2.3273	1.5457	2.2376	2.2376	3.3120	1.0992	3.4009	2.3442	3.4009	2.3442
C4	2.3506	1.5457	2.3273		1.3452	2.4931	2.8328	3.3694	2.6128	2.2563	3.3054	1.0914	2.1954	3.2942	3.8053
C5	2.3506	2.3273	1.5457	1.3452		2.8328	2.4931	3.3694	2.6128	3.3054	2.2563	2.1954	1.0914	3.8053	3.2942
C6	2.3506	1.5457	2.3273	2.4931	2.8328		1.3452	2.6128	3.3694	2.2563	3.3054	3.2942	3.8053	1.0914	2.1954
C7	2.3506	2.3273	1.5457	2.8328	2.4931	1.3452		2.6128	3.3694	3.3054	2.2563	3.8053	3.2942	2.1954	1.0914
H8	1.1027	2.2376	2.2376	3.3694	3.3694	2.6128	2.6128		1.8155	2.7172	2.7172	4.3549	4.3549	3.4541	3.4541
H9	1.1027	2.2376	2.2376	2.6128	2.6128	3.3694	3.3694	1.8155		2.7172	2.7172	3.4541	3.4541	4.3549	4.3549
H10	2.2903	1.0992	3.3120	2.2563	3.3054	2.2563	3.3054	2.7172	2.7172		4.3374	2.6713	4.3401	2.6713	4.3401
H11	2.2903	3.3120	1.0992	3.3054	2.2563	3.3054	2.2563	2.7172	2.7172	4.3374		4.3401	2.6713	4.3401	2.6713
H12	3.3540	2.3442	3.4009	1.0914	2.1954	3.2942	3.8053	4.3549	3.4541	2.6713	4.3401		2.6975	3.8748	4.7213
H13	3.3540	3.4009	2.3442	2.1954	1.0914	3.8053	3.2942	4.3549	3.4541	4.3401	2.6713	2.6975		4.7213	3.8748
H14	3.3540	2.3442	3.4009	3.2942	3.8053	1.0914	2.1954	3.4541	4.3549	2.6713	4.3401	3.8748	4.7213		2.6975
H15	3.3540	3.4009	2.3442	3.8053	3.2942	2.1954	1.0914	3.4541	4.3549	4.3401	2.6713	4.7213	3.8748	2.6975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.333	C1	C2	C6	98.333
C1	C2	H10	117.802	C1	C3	C5	98.333
C1	C3	C7	98.333	C1	C3	H11	117.802
C2	C1	C3	92.250	C2	C1	H8	113.170
C2	C1	H9	113.170	C2	C4	C5	107.028
C2	C4	H12	124.578	C2	C6	C7	107.028
C2	C6	H14	124.578	C3	C1	H8	113.170
C3	C1	H9	113.170	C3	C5	C4	107.028
C3	C5	H13	124.578	C3	C7	C6	107.028
C3	C7	H15	124.578	C4	C2	C6	107.502
C4	C2	H10	116.071	C4	C5	H13	128.281
C5	C3	C7	107.502	C5	C3	H11	116.071
C5	C4	H12	128.281	C6	C2	H10	116.071
C6	C7	H15	128.281	C7	C3	H11	116.071
C7	C6	H14	128.281	H8	C1	H9	110.820

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: PBEPBE/6-31G**

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	-0.177
2	C	-0.200
3	C	-0.200
4	C	-0.052
5	C	-0.052
6	C	-0.052
7	C	-0.052
8	H	0.112
9	H	0.112
10	H	0.089
11	H	0.089
12	H	0.096
13	H	0.096
14	H	0.096
15	H	0.096

<r²>	153.387
(<r²>)^1/2	12.385

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)