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	hartrees
Energy at 0K	-270.991170
Energy at 298.15K	-271.000591
Nuclear repulsion energy	289.893486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3118	5.09
2	A₁	3172	3011	5.46
3	A₁	3102	2945	34.91
4	A₁	1626	1544	0.16
5	A₁	1501	1425	2.50
6	A₁	1274	1210	5.43
7	A₁	1138	1081	0.36
8	A₁	971	921	2.26
9	A₁	914	867	6.61
10	A₁	792	752	3.42
11	A₁	755	717	55.08
12	A₁	429	407	5.42
13	A₂	3252	3088	0.00
14	A₂	1308	1242	0.00
15	A₂	1280	1215	0.00
16	A₂	1147	1089	0.00
17	A₂	945	897	0.00
18	A₂	918	872	0.00
19	A₂	726	690	0.00
20	A₂	457	434	0.00
21	B₁	3282	3116	11.64
22	B₁	3168	3008	25.31
23	B₁	1586	1506	6.30
24	B₁	1242	1179	3.50
25	B₁	1091	1036	0.23
26	B₁	1037	984	0.37
27	B₁	938	890	1.54
28	B₁	684	650	36.22
29	B₁	508	482	5.69
30	B₂	3254	3090	4.87
31	B₂	3168	3008	42.08
32	B₂	1354	1285	23.84
33	B₂	1285	1220	0.05
34	B₂	1180	1120	1.07
35	B₂	985	936	0.02
36	B₂	933	886	1.64
37	B₂	907	861	3.30
38	B₂	825	783	6.45
39	B₂	554	526	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.342
C2	0.000	1.115	0.272
C3	0.000	-1.115	0.272
C4	1.227	0.668	-0.516
C5	1.227	-0.668	-0.516
C6	-1.227	0.668	-0.516
C7	-1.227	-0.668	-0.516
H8	-0.899	0.000	1.951
H9	0.899	0.000	1.951
H10	0.000	2.141	0.614
H11	0.000	-2.141	0.614
H12	1.910	1.327	-1.019
H13	1.910	-1.327	-1.019
H14	-1.910	1.327	-1.019
H15	-1.910	-1.327	-1.019

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5450	1.5450	2.3242	2.3242	2.3242	2.3242	1.0856	1.0856	2.2618	2.2618	3.3140	3.3140	3.3140	3.3140
C2	1.5450		2.2296	1.5250	2.3031	1.5250	2.3031	2.2065	2.2065	1.0819	3.2741	2.3153	3.3582	2.3153	3.3582
C3	1.5450	2.2296		2.3031	1.5250	2.3031	1.5250	2.2065	2.2065	3.2741	1.0819	3.3582	2.3153	3.3582	2.3153
C4	2.3242	1.5250	2.3031		1.3360	2.4538	2.7939	3.3239	2.5765	2.2253	3.2671	1.0744	2.1679	3.2447	3.7515
C5	2.3242	2.3031	1.5250	1.3360		2.7939	2.4538	3.3239	2.5765	3.2671	2.2253	2.1679	1.0744	3.7515	3.2447
C6	2.3242	1.5250	2.3031	2.4538	2.7939		1.3360	2.5765	3.3239	2.2253	3.2671	3.2447	3.7515	1.0744	2.1679
C7	2.3242	2.3031	1.5250	2.7939	2.4538	1.3360		2.5765	3.3239	3.2671	2.2253	3.7515	3.2447	2.1679	1.0744
H8	1.0856	2.2065	2.2065	3.3239	3.3239	2.5765	2.5765		1.7973	2.6797	2.6797	4.2977	4.2977	3.4065	3.4065
H9	1.0856	2.2065	2.2065	2.5765	2.5765	3.3239	3.3239	1.7973		2.6797	2.6797	3.4065	3.4065	4.2977	4.2977
H10	2.2618	1.0819	3.2741	2.2253	3.2671	2.2253	3.2671	2.6797	2.6797		4.2828	2.6415	4.2830	2.6415	4.2830
H11	2.2618	3.2741	1.0819	3.2671	2.2253	3.2671	2.2253	2.6797	2.6797	4.2828		4.2830	2.6415	4.2830	2.6415
H12	3.3140	2.3153	3.3582	1.0744	2.1679	3.2447	3.7515	4.2977	3.4065	2.6415	4.2830		2.6539	3.8202	4.6516
H13	3.3140	3.3582	2.3153	2.1679	1.0744	3.7515	3.2447	4.2977	3.4065	4.2830	2.6415	2.6539		4.6516	3.8202
H14	3.3140	2.3153	3.3582	3.2447	3.7515	1.0744	2.1679	3.4065	4.2977	2.6415	4.2830	3.8202	4.6516		2.6539
H15	3.3140	3.3582	2.3153	3.7515	3.2447	2.1679	1.0744	3.4065	4.2977	4.2830	2.6415	4.6516	3.8202	2.6539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.412	C1	C2	C6	98.412
C1	C2	H10	117.778	C1	C3	C5	98.412
C1	C3	C7	98.412	C1	C3	H11	117.778
C2	C1	C3	92.368	C2	C1	H8	112.858
C2	C1	H9	112.858	C2	C4	C5	107.037
C2	C4	H12	125.024	C2	C6	C7	107.037
C2	C6	H14	125.024	C3	C1	H8	112.858
C3	C1	H9	112.858	C3	C5	C4	107.037
C3	C5	H13	125.024	C3	C7	C6	107.037
C3	C7	H15	125.024	C4	C2	C6	107.126
C4	C2	H10	116.176	C4	C5	H13	127.831
C5	C3	C7	107.126	C5	C3	H11	116.176
C5	C4	H12	127.831	C6	C2	H10	116.176
C6	C7	H15	127.831	C7	C3	H11	116.176
C7	C6	H14	127.831	H8	C1	H9	111.743

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)