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	hartrees
Energy at 0K	-271.393729
Energy at 298.15K	-271.403063
Nuclear repulsion energy	288.016144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3120	8.14
2	A₁	3141	3010	9.77
3	A₁	3071	2944	45.95
4	A₁	1678	1608	0.19
5	A₁	1497	1435	0.37
6	A₁	1270	1217	2.86
7	A₁	1134	1087	0.23
8	A₁	956	916	2.68
9	A₁	903	866	6.47
10	A₁	786	753	1.23
11	A₁	753	722	50.46
12	A₁	429	411	3.82
13	A₂	3227	3093	0.00
14	A₂	1307	1253	0.00
15	A₂	1268	1216	0.00
16	A₂	1138	1091	0.00
17	A₂	929	891	0.00
18	A₂	914	876	0.00
19	A₂	720	690	0.00
20	A₂	453	434	0.00
21	B₁	3253	3117	22.30
22	B₁	3137	3007	36.72
23	B₁	1635	1567	6.25
24	B₁	1244	1192	1.41
25	B₁	1088	1043	0.31
26	B₁	1037	994	0.39
27	B₁	919	881	1.45
28	B₁	680	652	31.48
29	B₁	506	485	5.78
30	B₂	3229	3094	11.89
31	B₂	3139	3008	58.57
32	B₂	1350	1294	22.23
33	B₂	1280	1226	0.00
34	B₂	1187	1138	0.81
35	B₂	976	935	0.20
36	B₂	936	897	3.14
37	B₂	895	857	2.00
38	B₂	818	784	7.77
39	B₂	549	526	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.349
C2	0.000	1.119	0.272
C3	0.000	-1.119	0.272
C4	1.240	0.668	-0.519
C5	1.240	-0.668	-0.519
C6	-1.240	0.668	-0.519
C7	-1.240	-0.668	-0.519
H8	-0.901	0.000	1.971
H9	0.901	0.000	1.971
H10	0.000	2.155	0.615
H11	0.000	-2.155	0.615
H12	1.930	1.337	-1.020
H13	1.930	-1.337	-1.020
H14	-1.930	1.337	-1.020
H15	-1.930	-1.337	-1.020

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5527	1.5527	2.3390	2.3390	2.3390	2.3390	1.0949	1.0949	2.2765	2.2765	3.3350	3.3350	3.3350	3.3350
C2	1.5527		2.2379	1.5387	2.3143	1.5387	2.3143	2.2249	2.2249	1.0916	3.2921	2.3326	3.3803	2.3326	3.3803
C3	1.5527	2.2379		2.3143	1.5387	2.3143	1.5387	2.2249	2.2249	3.2921	1.0916	3.3803	2.3326	3.3803	2.3326
C4	2.3390	1.5387	2.3143		1.3352	2.4807	2.8172	3.3510	2.6002	2.2444	3.2852	1.0839	2.1785	3.2785	3.7841
C5	2.3390	2.3143	1.5387	1.3352		2.8172	2.4807	3.3510	2.6002	3.2852	2.2444	2.1785	1.0839	3.7841	3.2785
C6	2.3390	1.5387	2.3143	2.4807	2.8172		1.3352	2.6002	3.3510	2.2444	3.2852	3.2785	3.7841	1.0839	2.1785
C7	2.3390	2.3143	1.5387	2.8172	2.4807	1.3352		2.6002	3.3510	3.2852	2.2444	3.7841	3.2785	2.1785	1.0839
H8	1.0949	2.2249	2.2249	3.3510	3.3510	2.6002	2.6002		1.8011	2.7009	2.7009	4.3297	4.3297	3.4344	3.4344
H9	1.0949	2.2249	2.2249	2.6002	2.6002	3.3510	3.3510	1.8011		2.7009	2.7009	3.4344	3.4344	4.3297	4.3297
H10	2.2765	1.0916	3.2921	2.2444	3.2852	2.2444	3.2852	2.7009	2.7009		4.3104	2.6584	4.3122	2.6584	4.3122
H11	2.2765	3.2921	1.0916	3.2852	2.2444	3.2852	2.2444	2.7009	2.7009	4.3104		4.3122	2.6584	4.3122	2.6584
H12	3.3350	2.3326	3.3803	1.0839	2.1785	3.2785	3.7841	4.3297	3.4344	2.6584	4.3122		2.6744	3.8593	4.6954
H13	3.3350	3.3803	2.3326	2.1785	1.0839	3.7841	3.2785	4.3297	3.4344	4.3122	2.6584	2.6744		4.6954	3.8593
H14	3.3350	2.3326	3.3803	3.2785	3.7841	1.0839	2.1785	3.4344	4.3297	2.6584	4.3122	3.8593	4.6954		2.6744
H15	3.3350	3.3803	2.3326	3.7841	3.2785	2.1785	1.0839	3.4344	4.3297	4.3122	2.6584	4.6954	3.8593	2.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.332	C1	C2	C6	98.332
C1	C2	H10	117.788	C1	C3	C5	98.332
C1	C3	C7	98.332	C1	C3	H11	117.788
C2	C1	C3	92.221	C2	C1	H8	113.224
C2	C1	H9	113.224	C2	C4	C5	107.058
C2	C4	H12	124.691	C2	C6	C7	107.058
C2	C6	H14	124.691	C3	C1	H8	113.224
C3	C1	H9	113.224	C3	C5	C4	107.058
C3	C5	H13	124.691	C3	C7	C6	107.058
C3	C7	H15	124.691	C4	C2	C6	107.434
C4	C2	H10	116.106	C4	C5	H13	128.153
C5	C3	C7	107.434	C5	C3	H11	116.106
C5	C4	H12	128.153	C6	C2	H10	116.106
C6	C7	H15	128.153	C7	C3	H11	116.106
C7	C6	H14	128.153	H8	C1	H9	110.669

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3PW91/6-31G**

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	-0.199
2	C	-0.219
3	C	-0.219
4	C	-0.076
5	C	-0.076
6	C	-0.076
7	C	-0.076
8	H	0.125
9	H	0.125
10	H	0.110
11	H	0.110
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118

<r²>	151.844
(<r²>)^1/2	12.322

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)