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	hartrees
Energy at 0K	-271.345360
Energy at 298.15K	-271.354448
Nuclear repulsion energy	284.628428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3153	10.21
2	A₁	3037	3042	11.01
3	A₁	2968	2972	50.19
4	A₁	1596	1598	0.40
5	A₁	1424	1426	0.33
6	A₁	1208	1210	1.51
7	A₁	1083	1084	0.25
8	A₁	913	914	1.91
9	A₁	849	851	5.63
10	A₁	756	757	0.01
11	A₁	719	720	39.79
12	A₁	415	416	2.84
13	A₂	3119	3124	0.00
14	A₂	1237	1239	0.00
15	A₂	1213	1215	0.00
16	A₂	1087	1089	0.00
17	A₂	880	882	0.00
18	A₂	861	863	0.00
19	A₂	697	698	0.00
20	A₂	438	439	0.00
21	B₁	3145	3150	25.36
22	B₁	3028	3033	43.14
23	B₁	1556	1558	9.15
24	B₁	1181	1183	1.06
25	B₁	1039	1041	0.11
26	B₁	997	999	0.08
27	B₁	860	861	1.39
28	B₁	648	649	25.06
29	B₁	489	490	4.71
30	B₂	3121	3126	16.08
31	B₂	3034	3039	68.24
32	B₂	1289	1291	16.19
33	B₂	1224	1226	0.18
34	B₂	1127	1129	0.86
35	B₂	922	924	0.01
36	B₂	895	897	2.53
37	B₂	852	854	2.13
38	B₂	775	776	5.72
39	B₂	529	529	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.367
C2	0.000	1.133	0.275
C3	0.000	-1.133	0.275
C4	1.254	0.675	-0.525
C5	1.254	-0.675	-0.525
C6	-1.254	0.675	-0.525
C7	-1.254	-0.675	-0.525
H8	-0.912	0.000	1.996
H9	0.912	0.000	1.996
H10	0.000	2.183	0.617
H11	0.000	-2.183	0.617
H12	1.953	1.353	-1.031
H13	1.953	-1.353	-1.031
H14	-1.953	1.353	-1.031
H15	-1.953	-1.353	-1.031

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5740	1.5740	2.3686	2.3686	2.3686	2.3686	1.1078	1.1078	2.3080	2.3080	3.3755	3.3755	3.3755	3.3755
C2	1.5740		2.2659	1.5566	2.3411	1.5566	2.3411	2.2537	2.2537	1.1040	3.3331	2.3591	3.4201	2.3591	3.4201
C3	1.5740	2.2659		2.3411	1.5566	2.3411	1.5566	2.2537	2.2537	3.3331	1.1040	3.4201	2.3591	3.4201	2.3591
C4	2.3686	1.5566	2.3411		1.3495	2.5088	2.8487	3.3920	2.6325	2.2696	3.3229	1.0969	2.2034	3.3168	3.8280
C5	2.3686	2.3411	1.5566	1.3495		2.8487	2.5088	3.3920	2.6325	3.3229	2.2696	2.2034	1.0969	3.8280	3.3168
C6	2.3686	1.5566	2.3411	2.5088	2.8487		1.3495	2.6325	3.3920	2.2696	3.3229	3.3168	3.8280	1.0969	2.2034
C7	2.3686	2.3411	1.5566	2.8487	2.5088	1.3495		2.6325	3.3920	3.3229	2.2696	3.8280	3.3168	2.2034	1.0969
H8	1.1078	2.2537	2.2537	3.3920	3.3920	2.6325	2.6325		1.8239	2.7383	2.7383	4.3817	4.3817	3.4750	3.4750
H9	1.1078	2.2537	2.2537	2.6325	2.6325	3.3920	3.3920	1.8239		2.7383	2.7383	3.4750	3.4750	4.3817	4.3817
H10	2.3080	1.1040	3.3331	2.2696	3.3229	2.2696	3.3229	2.7383	2.7383		4.3652	2.6862	4.3621	2.6862	4.3621
H11	2.3080	3.3331	1.1040	3.3229	2.2696	3.3229	2.2696	2.7383	2.7383	4.3652		4.3621	2.6862	4.3621	2.6862
H12	3.3755	2.3591	3.4201	1.0969	2.2034	3.3168	3.8280	4.3817	3.4750	2.6862	4.3621		2.7060	3.9055	4.7514
H13	3.3755	3.4201	2.3591	2.2034	1.0969	3.8280	3.3168	4.3817	3.4750	4.3621	2.6862	2.7060		4.7514	3.9055
H14	3.3755	2.3591	3.4201	3.3168	3.8280	1.0969	2.2034	3.4750	4.3817	2.6862	4.3621	3.9055	4.7514		2.7060
H15	3.3755	3.4201	2.3591	3.8280	3.3168	2.2034	1.0969	3.4750	4.3817	4.3621	2.6862	4.7514	3.9055	2.7060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.326	C1	C2	C6	98.326
C1	C2	H10	117.977	C1	C3	C5	98.326
C1	C3	C7	98.326	C1	C3	H11	117.977
C2	C1	C3	92.071	C2	C1	H8	113.212
C2	C1	H9	113.212	C2	C4	C5	107.118
C2	C4	H12	124.596	C2	C6	C7	107.118
C2	C6	H14	124.596	C3	C1	H8	113.212
C3	C1	H9	113.212	C3	C5	C4	107.118
C3	C5	H13	124.596	C3	C7	C6	107.118
C3	C7	H15	124.596	C4	C2	C6	107.387
C4	C2	H10	116.047	C4	C5	H13	128.195
C5	C3	C7	107.387	C5	C3	H11	116.047
C5	C4	H12	128.195	C6	C2	H10	116.047
C6	C7	H15	128.195	C7	C3	H11	116.047
C7	C6	H14	128.195	H8	C1	H9	110.814

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: BLYP/cc-pVDZ

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	0.162
2	C	-0.010
3	C	-0.010
4	C	0.065
5	C	0.065
6	C	0.065
7	C	0.065
8	H	-0.020
9	H	-0.020
10	H	-0.070
11	H	-0.070
12	H	-0.056
13	H	-0.056
14	H	-0.056
15	H	-0.056

<r²>	155.702
(<r²>)^1/2	12.478

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)