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	hartrees
Energy at 0K	-271.547363
Energy at 298.15K	-271.556702
Nuclear repulsion energy	287.526589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3116	9.03
2	A₁	3113	3010	10.13
3	A₁	3048	2946	48.43
4	A₁	1650	1595	0.20
5	A₁	1495	1446	1.52
6	A₁	1255	1214	3.89
7	A₁	1128	1091	0.25
8	A₁	946	915	3.08
9	A₁	882	853	10.48
10	A₁	784	758	0.00
11	A₁	749	725	55.79
12	A₁	428	413	5.51
13	A₂	3195	3089	0.00
14	A₂	1290	1248	0.00
15	A₂	1266	1224	0.00
16	A₂	1133	1095	0.00
17	A₂	931	900	0.00
18	A₂	898	869	0.00
19	A₂	723	699	0.00
20	A₂	455	440	0.00
21	B₁	3221	3114	21.55
22	B₁	3105	3002	40.01
23	B₁	1609	1555	7.19
24	B₁	1231	1190	2.25
25	B₁	1084	1048	0.45
26	B₁	1036	1002	0.46
27	B₁	892	862	2.51
28	B₁	675	653	35.83
29	B₁	506	489	6.68
30	B₂	3197	3091	13.82
31	B₂	3111	3008	64.83
32	B₂	1340	1295	24.88
33	B₂	1276	1234	0.02
34	B₂	1174	1135	0.90
35	B₂	966	934	0.94
36	B₂	941	910	2.97
37	B₂	887	857	1.73
38	B₂	806	779	7.46
39	B₂	549	531	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.356
C2	0.000	1.122	0.273
C3	0.000	-1.122	0.273
C4	1.243	0.666	-0.521
C5	1.243	-0.666	-0.521
C6	-1.243	0.666	-0.521
C7	-1.243	-0.666	-0.521
H8	-0.899	0.000	1.977
H9	0.899	0.000	1.977
H10	0.000	2.157	0.611
H11	0.000	-2.157	0.611
H12	1.931	1.334	-1.022
H13	1.931	-1.334	-1.022
H14	-1.931	1.334	-1.022
H15	-1.931	-1.334	-1.022

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5597	1.5597	2.3482	2.3482	2.3482	2.3482	1.0923	1.0923	2.2824	2.2824	3.3412	3.3412	3.3412	3.3412
C2	1.5597		2.2446	1.5442	2.3184	1.5442	2.3184	2.2292	2.2292	1.0889	3.2971	2.3345	3.3822	2.3345	3.3822
C3	1.5597	2.2446		2.3184	1.5442	2.3184	1.5442	2.2292	2.2292	3.2971	1.0889	3.3822	2.3345	3.3822	2.3345
C4	2.3482	1.5442	2.3184		1.3323	2.4860	2.8205	3.3573	2.6081	2.2476	3.2864	1.0816	2.1737	3.2817	3.7848
C5	2.3482	2.3184	1.5442	1.3323		2.8205	2.4860	3.3573	2.6081	3.2864	2.2476	2.1737	1.0816	3.7848	3.2817
C6	2.3482	1.5442	2.3184	2.4860	2.8205		1.3323	2.6081	3.3573	2.2476	3.2864	3.2817	3.7848	1.0816	2.1737
C7	2.3482	2.3184	1.5442	2.8205	2.4860	1.3323		2.6081	3.3573	3.2864	2.2476	3.7848	3.2817	2.1737	1.0816
H8	1.0923	2.2292	2.2292	3.3573	3.3573	2.6081	2.6081		1.7980	2.7068	2.7068	4.3334	4.3334	3.4403	3.4403
H9	1.0923	2.2292	2.2292	2.6081	2.6081	3.3573	3.3573	1.7980		2.7068	2.7068	3.4403	3.4403	4.3334	4.3334
H10	2.2824	1.0889	3.2971	2.2476	3.2864	2.2476	3.2864	2.7068	2.7068		4.3148	2.6595	4.3112	2.6595	4.3112
H11	2.2824	3.2971	1.0889	3.2864	2.2476	3.2864	2.2476	2.7068	2.7068	4.3148		4.3112	2.6595	4.3112	2.6595
H12	3.3412	2.3345	3.3822	1.0816	2.1737	3.2817	3.7848	4.3334	3.4403	2.6595	4.3112		2.6684	3.8616	4.6938
H13	3.3412	3.3822	2.3345	2.1737	1.0816	3.7848	3.2817	4.3334	3.4403	4.3112	2.6595	2.6684		4.6938	3.8616
H14	3.3412	2.3345	3.3822	3.2817	3.7848	1.0816	2.1737	3.4403	4.3334	2.6595	4.3112	3.8616	4.6938		2.6684
H15	3.3412	3.3822	2.3345	3.7848	3.2817	2.1737	1.0816	3.4403	4.3334	4.3112	2.6595	4.6938	3.8616	2.6684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.322	C1	C2	C6	98.322
C1	C2	H10	117.932	C1	C3	C5	98.322
C1	C3	C7	98.322	C1	C3	H11	117.932
C2	C1	C3	92.041	C2	C1	H8	113.229
C2	C1	H9	113.229	C2	C4	C5	107.183
C2	C4	H12	124.578	C2	C6	C7	107.183
C2	C6	H14	124.578	C3	C1	H8	113.229
C3	C1	H9	113.229	C3	C5	C4	107.183
C3	C5	H13	124.578	C3	C7	C6	107.183
C3	C7	H15	124.578	C4	C2	C6	107.212
C4	C2	H10	116.141	C4	C5	H13	128.144
C5	C3	C7	107.212	C5	C3	H11	116.141
C5	C4	H12	128.144	C6	C2	H10	116.141
C6	C7	H15	128.144	C7	C3	H11	116.141
C7	C6	H14	128.144	H8	C1	H9	110.780

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/6-311G**

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	-0.123
2	C	-0.211
3	C	-0.211
4	C	-0.064
5	C	-0.064
6	C	-0.064
7	C	-0.064
8	H	0.111
9	H	0.111
10	H	0.107
11	H	0.107
12	H	0.091
13	H	0.091
14	H	0.091
15	H	0.091

<r²>	152.981
(<r²>)^1/2	12.369

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)