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	hartrees
Energy at 0K	-271.581145
Energy at 298.15K	-271.590480
HF Energy	-271.581145
Nuclear repulsion energy	288.116714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3108	7.05
2	A₁	3120	3004	8.73
3	A₁	3053	2939	46.84
4	A₁	1650	1588	0.39
5	A₁	1497	1441	1.66
6	A₁	1257	1210	3.72
7	A₁	1131	1088	0.28
8	A₁	948	912	3.21
9	A₁	881	848	10.73
10	A₁	785	756	0.01
11	A₁	750	722	56.25
12	A₁	427	411	5.96
13	A₂	3203	3083	0.00
14	A₂	1294	1246	0.00
15	A₂	1271	1224	0.00
16	A₂	1133	1091	0.00
17	A₂	940	905	0.00
18	A₂	898	865	0.00
19	A₂	725	698	0.00
20	A₂	457	440	0.00
21	B₁	3227	3106	16.48
22	B₁	3109	2993	35.27
23	B₁	1608	1548	11.36
24	B₁	1233	1187	2.44
25	B₁	1087	1046	0.37
26	B₁	1038	1000	0.61
27	B₁	892	859	2.20
28	B₁	677	652	35.94
29	B₁	506	487	7.13
30	B₂	3204	3084	11.92
31	B₂	3118	3001	60.45
32	B₂	1345	1295	25.55
33	B₂	1282	1234	0.06
34	B₂	1174	1130	1.18
35	B₂	970	934	1.48
36	B₂	945	910	2.31
37	B₂	887	854	1.76
38	B₂	805	775	7.25
39	B₂	550	530	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	1.115	0.263
C3	0.000	-1.115	0.263
C4	1.249	0.663	-0.518
C5	1.249	-0.663	-0.518
C6	-1.249	0.663	-0.518
C7	-1.249	-0.663	-0.518
H8	-0.898	0.000	1.975
H9	0.898	0.000	1.975
H10	0.000	2.147	0.600
H11	0.000	-2.147	0.600
H12	1.941	1.338	-0.998
H13	1.941	-1.338	-0.998
H14	-1.941	1.338	-0.998
H15	-1.941	-1.338	-0.998

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5602	1.5602	2.3469	2.3469	2.3469	2.3469	1.0908	1.0908	2.2753	2.2753	3.3306	3.3306	3.3306	3.3306
C2	1.5602		2.2291	1.5408	2.3087	1.5408	2.3087	2.2310	2.2310	1.0857	3.2785	2.3256	3.3723	2.3256	3.3723
C3	1.5602	2.2291		2.3087	1.5408	2.3087	1.5408	2.2310	2.2310	3.2785	1.0857	3.3723	2.3256	3.3723	2.3256
C4	2.3469	1.5408	2.3087		1.3261	2.4975	2.8277	3.3559	2.6036	2.2387	3.2718	1.0792	2.1709	3.2957	3.7960
C5	2.3469	2.3087	1.5408	1.3261		2.8277	2.4975	3.3559	2.6036	3.2718	2.2387	2.1709	1.0792	3.7960	3.2957
C6	2.3469	1.5408	2.3087	2.4975	2.8277		1.3261	2.6036	3.3559	2.2387	3.2718	3.2957	3.7960	1.0792	2.1709
C7	2.3469	2.3087	1.5408	2.8277	2.4975	1.3261		2.6036	3.3559	3.2718	2.2387	3.7960	3.2957	2.1709	1.0792
H8	1.0908	2.2310	2.2310	3.3559	3.3559	2.6036	2.6036		1.7952	2.7023	2.7023	4.3225	4.3225	3.4226	3.4226
H9	1.0908	2.2310	2.2310	2.6036	2.6036	3.3559	3.3559	1.7952		2.7023	2.7023	3.4226	3.4226	4.3225	4.3225
H10	2.2753	1.0857	3.2785	2.2387	3.2718	2.2387	3.2718	2.7023	2.7023		4.2931	2.6413	4.2968	2.6413	4.2968
H11	2.2753	3.2785	1.0857	3.2718	2.2387	3.2718	2.2387	2.7023	2.7023	4.2931		4.2968	2.6413	4.2968	2.6413
H12	3.3306	2.3256	3.3723	1.0792	2.1709	3.2957	3.7960	4.3225	3.4226	2.6413	4.2968		2.6755	3.8828	4.7154
H13	3.3306	3.3723	2.3256	2.1709	1.0792	3.7960	3.2957	4.3225	3.4226	4.2968	2.6413	2.6755		4.7154	3.8828
H14	3.3306	2.3256	3.3723	3.2957	3.7960	1.0792	2.1709	3.4226	4.3225	2.6413	4.2968	3.8828	4.7154		2.6755
H15	3.3306	3.3723	2.3256	3.7960	3.2957	2.1709	1.0792	3.4226	4.3225	4.2968	2.6413	4.7154	3.8828	2.6755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.372	C1	C2	C6	98.372
C1	C2	H10	117.500	C1	C3	C5	98.372
C1	C3	C7	98.372	C1	C3	H11	117.500
C2	C1	C3	91.185	C2	C1	H8	113.430
C2	C1	H9	113.430	C2	C4	C5	107.040
C2	C4	H12	124.208	C2	C6	C7	107.040
C2	C6	H14	124.208	C3	C1	H8	113.430
C3	C1	H9	113.430	C3	C5	C4	107.040
C3	C5	H13	124.208	C3	C7	C6	107.040
C3	C7	H15	124.208	C4	C2	C6	108.281
C4	C2	H10	115.854	C4	C5	H13	128.697
C5	C3	C7	108.281	C5	C3	H11	115.854
C5	C4	H12	128.697	C6	C2	H10	115.854
C6	C7	H15	128.697	C7	C3	H11	115.854
C7	C6	H14	128.697	H8	C1	H9	110.745

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/Def2TZVPP

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	0.041
3	C	0.041
4	C	-0.191
5	C	-0.191
6	C	-0.191
7	C	-0.191
8	H	0.079
9	H	0.079
10	H	0.083
11	H	0.083
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124

<r²>	152.643
(<r²>)^1/2	12.355

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)