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	hartrees
Energy at 0K	-271.411057
Energy at 298.15K	-271.420432
HF Energy	-271.411057
Nuclear repulsion energy	288.018965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3280	3124	8.24
2	A₁	3160	3011	8.51
3	A₁	3084	2938	46.19
4	A₁	1690	1610	0.39
5	A₁	1501	1430	2.19
6	A₁	1269	1209	4.09
7	A₁	1141	1087	0.28
8	A₁	958	912	3.69
9	A₁	902	859	9.76
10	A₁	789	752	1.87
11	A₁	748	713	68.38
12	A₁	424	403	9.45
13	A₂	3252	3098	0.00
14	A₂	1317	1254	0.00
15	A₂	1274	1214	0.00
16	A₂	1142	1088	0.00
17	A₂	939	895	0.00
18	A₂	920	876	0.00
19	A₂	722	688	0.00
20	A₂	455	433	0.00
21	B₁	3277	3122	19.46
22	B₁	3149	3000	33.37
23	B₁	1646	1568	13.19
24	B₁	1246	1187	2.04
25	B₁	1096	1044	1.23
26	B₁	1039	990	0.70
27	B₁	922	878	1.72
28	B₁	671	639	42.53
29	B₁	500	476	10.45
30	B₂	3253	3099	12.28
31	B₂	3158	3008	63.45
32	B₂	1359	1295	27.75
33	B₂	1289	1227	0.22
34	B₂	1193	1136	0.78
35	B₂	981	935	0.86
36	B₂	947	902	2.76
37	B₂	897	854	2.33
38	B₂	818	780	9.52
39	B₂	553	527	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.352
C2	0.000	1.113	0.264
C3	0.000	-1.113	0.264
C4	1.249	0.665	-0.518
C5	1.249	-0.665	-0.518
C6	-1.249	0.665	-0.518
C7	-1.249	-0.665	-0.518
H8	-0.901	0.000	1.974
H9	0.901	0.000	1.974
H10	0.000	2.147	0.605
H11	0.000	-2.147	0.605
H12	1.943	1.342	-1.000
H13	1.943	-1.342	-1.000
H14	-1.943	1.342	-1.000
H15	-1.943	-1.342	-1.000

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5569	1.5569	2.3453	2.3453	2.3453	2.3453	1.0943	1.0943	2.2738	2.2738	3.3329	3.3329	3.3329	3.3329
C2	1.5569		2.2264	1.5403	2.3091	1.5403	2.3091	2.2302	2.2302	1.0889	3.2783	2.3290	3.3763	2.3290	3.3763
C3	1.5569	2.2264		2.3091	1.5403	2.3091	1.5403	2.2302	2.2302	3.2783	1.0889	3.3763	2.3290	3.3763	2.3290
C4	2.3453	1.5403	2.3091		1.3293	2.4977	2.8294	3.3574	2.6023	2.2403	3.2754	1.0828	2.1772	3.2983	3.8009
C5	2.3453	2.3091	1.5403	1.3293		2.8294	2.4977	3.3574	2.6023	3.2754	2.2403	2.1772	1.0828	3.8009	3.2983
C6	2.3453	1.5403	2.3091	2.4977	2.8294		1.3293	2.6023	3.3574	2.2403	3.2754	3.2983	3.8009	1.0828	2.1772
C7	2.3453	2.3091	1.5403	2.8294	2.4977	1.3293		2.6023	3.3574	3.2754	2.2403	3.8009	3.2983	2.1772	1.0828
H8	1.0943	2.2302	2.2302	3.3574	3.3574	2.6023	2.6023		1.8017	2.7012	2.7012	4.3276	4.3276	3.4244	3.4244
H9	1.0943	2.2302	2.2302	2.6023	2.6023	3.3574	3.3574	1.8017		2.7012	2.7012	3.4244	3.4244	4.3276	4.3276
H10	2.2738	1.0889	3.2783	2.2403	3.2754	2.2403	3.2754	2.7012	2.7012		4.2947	2.6454	4.3041	2.6454	4.3041
H11	2.2738	3.2783	1.0889	3.2754	2.2403	3.2754	2.2403	2.7012	2.7012	4.2947		4.3041	2.6454	4.3041	2.6454
H12	3.3329	2.3290	3.3763	1.0828	2.1772	3.2983	3.8009	4.3276	3.4244	2.6454	4.3041		2.6839	3.8862	4.7229
H13	3.3329	3.3763	2.3290	2.1772	1.0828	3.8009	3.2983	4.3276	3.4244	4.3041	2.6454	2.6839		4.7229	3.8862
H14	3.3329	2.3290	3.3763	3.2983	3.8009	1.0828	2.1772	3.4244	4.3276	2.6454	4.3041	3.8862	4.7229		2.6839
H15	3.3329	3.3763	2.3290	3.8009	3.2983	2.1772	1.0828	3.4244	4.3276	4.3041	2.6454	4.7229	3.8862	2.6839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.442	C1	C2	C6	98.442
C1	C2	H10	117.400	C1	C3	C5	98.442
C1	C3	C7	98.442	C1	C3	H11	117.400
C2	C1	C3	91.287	C2	C1	H8	113.383
C2	C1	H9	113.383	C2	C4	C5	106.929
C2	C4	H12	124.296	C2	C6	C7	106.929
C2	C6	H14	124.296	C3	C1	H8	113.383
C3	C1	H9	113.383	C3	C5	C4	106.929
C3	C5	H13	124.296	C3	C7	C6	106.929
C3	C7	H15	124.296	C4	C2	C6	108.344
C4	C2	H10	115.818	C4	C5	H13	128.718
C5	C3	C7	108.344	C5	C3	H11	115.818
C5	C4	H12	128.718	C6	C2	H10	115.818
C6	C7	H15	128.718	C7	C3	H11	115.818
C7	C6	H14	128.718	H8	C1	H9	110.825

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: wB97X-D/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	-0.433
2	C	0.059
3	C	0.059
4	C	-0.222
5	C	-0.222
6	C	-0.222
7	C	-0.222
8	H	0.158
9	H	0.158
10	H	0.138
11	H	0.138
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153

<r²>	152.450
(<r²>)^1/2	12.347

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)