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	hartrees
Energy at 0K	-271.573375
Energy at 298.15K	-271.582730
Nuclear repulsion energy	288.148781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3118	8.15
2	A₁	3117	3013	9.08
3	A₁	3050	2949	47.38
4	A₁	1651	1596	0.29
5	A₁	1496	1446	1.68
6	A₁	1257	1215	3.60
7	A₁	1131	1093	0.24
8	A₁	947	915	3.21
9	A₁	880	850	10.48
10	A₁	784	758	0.00
11	A₁	750	725	53.49
12	A₁	427	413	5.51
13	A₂	3198	3092	0.00
14	A₂	1294	1251	0.00
15	A₂	1272	1229	0.00
16	A₂	1134	1096	0.00
17	A₂	939	907	0.00
18	A₂	897	867	0.00
19	A₂	725	701	0.00
20	A₂	457	441	0.00
21	B₁	3223	3115	18.27
22	B₁	3105	3002	36.72
23	B₁	1610	1556	9.52
24	B₁	1233	1192	2.33
25	B₁	1087	1051	0.30
26	B₁	1039	1004	0.49
27	B₁	891	861	2.26
28	B₁	677	654	34.05
29	B₁	505	488	6.42
30	B₂	3200	3093	12.74
31	B₂	3114	3010	61.89
32	B₂	1345	1300	24.88
33	B₂	1282	1239	0.04
34	B₂	1173	1133	1.09
35	B₂	968	936	1.37
36	B₂	944	913	2.38
37	B₂	887	857	1.69
38	B₂	804	777	7.11
39	B₂	550	532	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.354
C2	0.000	1.120	0.272
C3	0.000	-1.120	0.272
C4	1.240	0.665	-0.520
C5	1.240	-0.665	-0.520
C6	-1.240	0.665	-0.520
C7	-1.240	-0.665	-0.520
H8	-0.897	0.000	1.972
H9	0.897	0.000	1.972
H10	0.000	2.153	0.609
H11	0.000	-2.153	0.609
H12	1.928	1.331	-1.019
H13	1.928	-1.331	-1.019
H14	-1.928	1.331	-1.019
H15	-1.928	-1.331	-1.019

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5570	1.5570	2.3432	2.3432	2.3432	2.3432	1.0895	1.0895	2.2780	2.2780	3.3338	3.3338	3.3338	3.3338
C2	1.5570		2.2405	1.5408	2.3134	1.5408	2.3134	2.2247	2.2247	1.0862	3.2905	2.3295	3.3749	2.3295	3.3749
C3	1.5570	2.2405		2.3134	1.5408	2.3134	1.5408	2.2247	2.2247	3.2905	1.0862	3.3749	2.3295	3.3749	2.3295
C4	2.3432	1.5408	2.3134		1.3291	2.4807	2.8143	3.3498	2.6023	2.2424	3.2789	1.0792	2.1684	3.2754	3.7769
C5	2.3432	2.3134	1.5408	1.3291		2.8143	2.4807	3.3498	2.6023	3.2789	2.2424	2.1684	1.0792	3.7769	3.2754
C6	2.3432	1.5408	2.3134	2.4807	2.8143		1.3291	2.6023	3.3498	2.2424	3.2789	3.2754	3.7769	1.0792	2.1684
C7	2.3432	2.3134	1.5408	2.8143	2.4807	1.3291		2.6023	3.3498	3.2789	2.2424	3.7769	3.2754	2.1684	1.0792
H8	1.0895	2.2247	2.2247	3.3498	3.3498	2.6023	2.6023		1.7935	2.7015	2.7015	4.3237	4.3237	3.4323	3.4323
H9	1.0895	2.2247	2.2247	2.6023	2.6023	3.3498	3.3498	1.7935		2.7015	2.7015	3.4323	3.4323	4.3237	4.3237
H10	2.2780	1.0862	3.2905	2.2424	3.2789	2.2424	3.2789	2.7015	2.7015		4.3059	2.6535	4.3013	2.6535	4.3013
H11	2.2780	3.2905	1.0862	3.2789	2.2424	3.2789	2.2424	2.7015	2.7015	4.3059		4.3013	2.6535	4.3013	2.6535
H12	3.3338	2.3295	3.3749	1.0792	2.1684	3.2754	3.7769	4.3237	3.4323	2.6535	4.3013		2.6615	3.8550	4.6845
H13	3.3338	3.3749	2.3295	2.1684	1.0792	3.7769	3.2754	4.3237	3.4323	4.3013	2.6535	2.6615		4.6845	3.8550
H14	3.3338	2.3295	3.3749	3.2754	3.7769	1.0792	2.1684	3.4323	4.3237	2.6535	4.3013	3.8550	4.6845		2.6615
H15	3.3338	3.3749	2.3295	3.7769	3.2754	2.1684	1.0792	3.4323	4.3237	4.3013	2.6535	4.6845	3.8550	2.6615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.297	C1	C2	C6	98.297
C1	C2	H10	117.956	C1	C3	C5	98.297
C1	C3	C7	98.297	C1	C3	H11	117.956
C2	C1	C3	92.029	C2	C1	H8	113.232
C2	C1	H9	113.232	C2	C4	C5	107.205
C2	C4	H12	124.583	C2	C6	C7	107.205
C2	C6	H14	124.583	C3	C1	H8	113.232
C3	C1	H9	113.232	C3	C5	C4	107.205
C3	C5	H13	124.583	C3	C7	C6	107.205
C3	C7	H15	124.583	C4	C2	C6	107.226
C4	C2	H10	116.143	C4	C5	H13	128.120
C5	C3	C7	107.226	C5	C3	H11	116.143
C5	C4	H12	128.120	C6	C2	H10	116.143
C6	C7	H15	128.120	C7	C3	H11	116.143
C7	C6	H14	128.120	H8	C1	H9	110.781

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.134
2	C	0.016
3	C	0.016
4	C	-0.164
5	C	-0.164
6	C	-0.164
7	C	-0.164
8	H	0.080
9	H	0.080
10	H	0.070
11	H	0.070
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.115

<r²>	152.537
(<r²>)^1/2	12.351

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)