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	hartrees
Energy at 0K	-271.169725
Energy at 298.15K	-271.178835
Nuclear repulsion energy	286.737395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3125	11.64
2	A₁	3053	3021	11.04
3	A₁	2984	2953	52.79
4	A₁	1608	1591	0.15
5	A₁	1449	1434	1.84
6	A₁	1217	1204	5.37
7	A₁	1095	1084	0.32
8	A₁	929	920	1.81
9	A₁	870	861	7.40
10	A₁	764	756	0.82
11	A₁	718	711	59.85
12	A₁	414	409	6.03
13	A₂	3129	3097	0.00
14	A₂	1250	1237	0.00
15	A₂	1224	1211	0.00
16	A₂	1105	1093	0.00
17	A₂	891	881	0.00
18	A₂	861	852	0.00
19	A₂	702	695	0.00
20	A₂	442	437	0.00
21	B₁	3155	3122	28.25
22	B₁	3046	3014	41.35
23	B₁	1567	1550	7.77
24	B₁	1190	1178	3.60
25	B₁	1048	1037	0.59
26	B₁	1004	993	0.34
27	B₁	882	872	1.56
28	B₁	642	635	38.73
29	B₁	488	482	8.90
30	B₂	3131	3098	20.69
31	B₂	3051	3019	66.49
32	B₂	1298	1285	25.66
33	B₂	1232	1219	0.06
34	B₂	1136	1124	1.02
35	B₂	942	932	0.01
36	B₂	891	882	1.34
37	B₂	860	851	4.88
38	B₂	793	784	7.93
39	B₂	531	525	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	1.125	0.274
C3	0.000	-1.125	0.274
C4	1.244	0.671	-0.521
C5	1.244	-0.671	-0.521
C6	-1.244	0.671	-0.521
C7	-1.244	-0.671	-0.521
H8	-0.907	0.000	1.981
H9	0.907	0.000	1.981
H10	0.000	2.167	0.620
H11	0.000	-2.167	0.620
H12	1.933	1.345	-1.031
H13	1.933	-1.345	-1.031
H14	-1.933	1.345	-1.031
H15	-1.933	-1.345	-1.031

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5601	1.5601	2.3489	2.3489	2.3489	2.3489	1.1013	1.1013	2.2886	2.2886	3.3528	3.3528	3.3528	3.3528
C2	1.5601		2.2498	1.5445	2.3246	1.5445	2.3246	2.2358	2.2358	1.0980	3.3101	2.3428	3.3974	2.3428	3.3974
C3	1.5601	2.2498		2.3246	1.5445	2.3246	1.5445	2.2358	2.2358	3.3101	1.0980	3.3974	2.3428	3.3974	2.3428
C4	2.3489	1.5445	2.3246		1.3416	2.4875	2.8263	3.3663	2.6119	2.2555	3.3018	1.0909	2.1909	3.2871	3.7968
C5	2.3489	2.3246	1.5445	1.3416		2.8263	2.4875	3.3663	2.6119	3.3018	2.2555	2.1909	1.0909	3.7968	3.2871
C6	2.3489	1.5445	2.3246	2.4875	2.8263		1.3416	2.6119	3.3663	2.2555	3.3018	3.2871	3.7968	1.0909	2.1909
C7	2.3489	2.3246	1.5445	2.8263	2.4875	1.3416		2.6119	3.3663	3.3018	2.2555	3.7968	3.2871	2.1909	1.0909
H8	1.1013	2.2358	2.2358	3.3663	3.3663	2.6119	2.6119		1.8130	2.7149	2.7149	4.3524	4.3524	3.4548	3.4548
H9	1.1013	2.2358	2.2358	2.6119	2.6119	3.3663	3.3663	1.8130		2.7149	2.7149	3.4548	3.4548	4.3524	4.3524
H10	2.2886	1.0980	3.3101	2.2555	3.3018	2.2555	3.3018	2.7149	2.7149		4.3343	2.6714	4.3358	2.6714	4.3358
H11	2.2886	3.3101	1.0980	3.3018	2.2555	3.3018	2.2555	2.7149	2.7149	4.3343		4.3358	2.6714	4.3358	2.6714
H12	3.3528	2.3428	3.3974	1.0909	2.1909	3.2871	3.7968	4.3524	3.4548	2.6714	4.3358		2.6908	3.8653	4.7097
H13	3.3528	3.3974	2.3428	2.1909	1.0909	3.7968	3.2871	4.3524	3.4548	4.3358	2.6714	2.6908		4.7097	3.8653
H14	3.3528	2.3428	3.3974	3.2871	3.7968	1.0909	2.1909	3.4548	4.3524	2.6714	4.3358	3.8653	4.7097		2.6908
H15	3.3528	3.3974	2.3428	3.7968	3.2871	2.1909	1.0909	3.4548	4.3524	4.3358	2.6714	4.7097	3.8653	2.6908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.326	C1	C2	C6	98.326
C1	C2	H10	117.805	C1	C3	C5	98.326
C1	C3	C7	98.326	C1	C3	H11	117.805
C2	C1	C3	92.278	C2	C1	H8	113.170
C2	C1	H9	113.170	C2	C4	C5	107.097
C2	C4	H12	124.582	C2	C6	C7	107.097
C2	C6	H14	124.582	C3	C1	H8	113.170
C3	C1	H9	113.170	C3	C5	C4	107.097
C3	C5	H13	124.582	C3	C7	C6	107.097
C3	C7	H15	124.582	C4	C2	C6	107.272
C4	C2	H10	116.170	C4	C5	H13	128.198
C5	C3	C7	107.272	C5	C3	H11	116.170
C5	C4	H12	128.198	C6	C2	H10	116.170
C6	C7	H15	128.198	C7	C3	H11	116.170
C7	C6	H14	128.198	H8	C1	H9	110.802

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: PBEPBE/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	-0.348
2	C	-0.348
3	C	-0.348
4	C	-0.125
5	C	-0.125
6	C	-0.125
7	C	-0.125
8	H	0.214
9	H	0.214
10	H	0.190
11	H	0.190
12	H	0.184
13	H	0.184
14	H	0.184
15	H	0.184

<r²>	153.564
(<r²>)^1/2	12.392

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)