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	hartrees
Energy at 0K	-271.443222
Energy at 298.15K	-271.452610
Nuclear repulsion energy	288.754966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3119	6.99
2	A₁	3151	3008	8.88
3	A₁	3078	2939	42.71
4	A₁	1681	1605	0.14
5	A₁	1487	1420	0.73
6	A₁	1273	1215	2.68
7	A₁	1138	1086	0.28
8	A₁	962	918	2.66
9	A₁	912	871	6.30
10	A₁	788	753	3.40
11	A₁	764	729	42.98
12	A₁	431	412	3.34
13	A₂	3237	3091	0.00
14	A₂	1306	1246	0.00
15	A₂	1266	1209	0.00
16	A₂	1139	1087	0.00
17	A₂	940	898	0.00
18	A₂	924	882	0.00
19	A₂	724	691	0.00
20	A₂	455	434	0.00
21	B₁	3264	3116	18.40
22	B₁	3146	3003	33.51
23	B₁	1639	1565	6.19
24	B₁	1244	1187	1.33
25	B₁	1089	1040	0.21
26	B₁	1035	988	0.32
27	B₁	927	885	1.38
28	B₁	692	661	29.08
29	B₁	505	482	4.75
30	B₂	3239	3092	9.64
31	B₂	3148	3006	56.73
32	B₂	1350	1289	23.40
33	B₂	1278	1220	0.01
34	B₂	1187	1133	0.92
35	B₂	981	937	0.29
36	B₂	945	903	3.00
37	B₂	901	860	1.68
38	B₂	823	786	7.92
39	B₂	552	527	1.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.346
C2	0.000	1.116	0.272
C3	0.000	-1.116	0.272
C4	1.237	0.665	-0.518
C5	1.237	-0.665	-0.518
C6	-1.237	0.665	-0.518
C7	-1.237	-0.665	-0.518
H8	-0.900	0.000	1.966
H9	0.900	0.000	1.966
H10	0.000	2.150	0.612
H11	0.000	-2.150	0.612
H12	1.924	1.335	-1.016
H13	1.924	-1.335	-1.016
H14	-1.924	1.335	-1.016
H15	-1.924	-1.335	-1.016

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5491	1.5491	2.3340	2.3340	2.3340	2.3340	1.0928	1.0928	2.2718	2.2718	3.3260	3.3260	3.3260	3.3260
C2	1.5491		2.2320	1.5355	2.3079	1.5355	2.3079	2.2194	2.2194	1.0888	3.2838	2.3253	3.3717	2.3253	3.3717
C3	1.5491	2.2320		2.3079	1.5355	2.3079	1.5355	2.2194	2.2194	3.2838	1.0888	3.3717	2.3253	3.3717	2.3253
C4	2.3340	1.5355	2.3079		1.3300	2.4746	2.8093	3.3436	2.5933	2.2392	3.2762	1.0811	2.1728	3.2696	3.7740
C5	2.3340	2.3079	1.5355	1.3300		2.8093	2.4746	3.3436	2.5933	3.2762	2.2392	2.1728	1.0811	3.7740	3.2696
C6	2.3340	1.5355	2.3079	2.4746	2.8093		1.3300	2.5933	3.3436	2.2392	3.2762	3.2696	3.7740	1.0811	2.1728
C7	2.3340	2.3079	1.5355	2.8093	2.4746	1.3300		2.5933	3.3436	3.2762	2.2392	3.7740	3.2696	2.1728	1.0811
H8	1.0928	2.2194	2.2194	3.3436	3.3436	2.5933	2.5933		1.8003	2.6954	2.6954	4.3183	4.3183	3.4235	3.4235
H9	1.0928	2.2194	2.2194	2.5933	2.5933	3.3436	3.3436	1.8003		2.6954	2.6954	3.4235	3.4235	4.3183	4.3183
H10	2.2718	1.0888	3.2838	2.2392	3.2762	2.2392	3.2762	2.6954	2.6954		4.3002	2.6487	4.3013	2.6487	4.3013
H11	2.2718	3.2838	1.0888	3.2762	2.2392	3.2762	2.2392	2.6954	2.6954	4.3002		4.3013	2.6487	4.3013	2.6487
H12	3.3260	2.3253	3.3717	1.0811	2.1728	3.2696	3.7740	4.3183	3.4235	2.6487	4.3013		2.6710	3.8479	4.6840
H13	3.3260	3.3717	2.3253	2.1728	1.0811	3.7740	3.2696	4.3183	3.4235	4.3013	2.6487	2.6710		4.6840	3.8479
H14	3.3260	2.3253	3.3717	3.2696	3.7740	1.0811	2.1728	3.4235	4.3183	2.6487	4.3013	3.8479	4.6840		2.6710
H15	3.3260	3.3717	2.3253	3.7740	3.2696	2.1728	1.0811	3.4235	4.3183	4.3013	2.6487	4.6840	3.8479	2.6710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.340	C1	C2	C6	98.340
C1	C2	H10	117.854	C1	C3	C5	98.340
C1	C3	C7	98.340	C1	C3	H11	117.854
C2	C1	C3	92.178	C2	C1	H8	113.160
C2	C1	H9	113.160	C2	C4	C5	107.081
C2	C4	H12	124.496	C2	C6	C7	107.081
C2	C6	H14	124.496	C3	C1	H8	113.160
C3	C1	H9	113.160	C3	C5	C4	107.081
C3	C5	H13	124.496	C3	C7	C6	107.081
C3	C7	H15	124.496	C4	C2	C6	107.370
C4	C2	H10	116.097	C4	C5	H13	128.332
C5	C3	C7	107.370	C5	C3	H11	116.097
C5	C4	H12	128.332	C6	C2	H10	116.097
C6	C7	H15	128.332	C7	C3	H11	116.097
C7	C6	H14	128.332	H8	C1	H9	110.905

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: mPW1PW91/6-31G(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	-0.243
2	C	-0.146
3	C	-0.146
4	C	-0.105
5	C	-0.105
6	C	-0.105
7	C	-0.105
8	H	0.126
9	H	0.126
10	H	0.096
11	H	0.096
12	H	0.128
13	H	0.128
14	H	0.128
15	H	0.128

<r²>	151.149
(<r²>)^1/2	12.294

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)