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	hartrees
Energy at 0K	-44.217603
Energy at 298.15K	-44.226950
Nuclear repulsion energy	145.834268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3125	14.83
2	A₁	3100	3021	17.35
3	A₁	3020	2943	63.29
4	A₁	1609	1568	0.68
5	A₁	1512	1473	1.39
6	A₁	1247	1216	3.32
7	A₁	1125	1096	0.48
8	A₁	940	916	4.88
9	A₁	875	852	19.20
10	A₁	779	759	1.46
11	A₁	752	733	70.66
12	A₁	425	414	6.95
13	A₂	3170	3089	0.00
14	A₂	1287	1254	0.00
15	A₂	1264	1232	0.00
16	A₂	1127	1098	0.00
17	A₂	926	903	0.00
18	A₂	901	878	0.00
19	A₂	717	699	0.00
20	A₂	449	437	0.00
21	B₁	3202	3120	40.33
22	B₁	3094	3015	52.63
23	B₁	1567	1527	10.80
24	B₁	1229	1197	2.83
25	B₁	1086	1058	1.51
26	B₁	1039	1012	1.18
27	B₁	893	870	3.04
28	B₁	690	672	48.00
29	B₁	502	490	7.82
30	B₂	3172	3092	26.24
31	B₂	3094	3016	88.65
32	B₂	1336	1302	24.81
33	B₂	1284	1251	0.15
34	B₂	1169	1139	0.91
35	B₂	966	941	0.63
36	B₂	941	917	3.07
37	B₂	881	858	1.52
38	B₂	797	776	8.59
39	B₂	550	536	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.374
C2	0.000	1.139	0.275
C3	0.000	-1.139	0.275
C4	1.260	0.678	-0.528
C5	1.260	-0.678	-0.528
C6	-1.260	0.678	-0.528
C7	-1.260	-0.678	-0.528
H8	-0.902	0.000	1.997
H9	0.902	0.000	1.997
H10	0.000	2.178	0.611
H11	0.000	-2.178	0.611
H12	1.954	1.351	-1.022
H13	1.954	-1.351	-1.022
H14	-1.954	1.351	-1.022
H15	-1.954	-1.351	-1.022

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5830	1.5830	2.3800	2.3800	2.3800	2.3800	1.0964	1.0964	2.3081	2.3081	3.3744	3.3744	3.3744	3.3744
C2	1.5830		2.2782	1.5634	2.3526	1.5634	2.3526	2.2533	2.2533	1.0925	3.3346	2.3552	3.4207	2.3552	3.4207
C3	1.5830	2.2782		2.3526	1.5634	2.3526	1.5634	2.2533	2.2533	3.3346	1.0925	3.4207	2.3552	3.4207	2.3552
C4	2.3800	1.5634	2.3526		1.3566	2.5201	2.8620	3.3926	2.6385	2.2663	3.3236	1.0857	2.2008	3.3211	3.8333
C5	2.3800	2.3526	1.5634	1.3566		2.8620	2.5201	3.3926	2.6385	3.3236	2.2663	2.2008	1.0857	3.8333	3.3211
C6	2.3800	1.5634	2.3526	2.5201	2.8620		1.3566	2.6385	3.3926	2.2663	3.3236	3.3211	3.8333	1.0857	2.2008
C7	2.3800	2.3526	1.5634	2.8620	2.5201	1.3566		2.6385	3.3926	3.3236	2.2663	3.8333	3.3211	2.2008	1.0857
H8	1.0964	2.2533	2.2533	3.3926	3.3926	2.6385	2.6385		1.8046	2.7349	2.7349	4.3704	4.3704	3.4708	3.4708
H9	1.0964	2.2533	2.2533	2.6385	2.6385	3.3926	3.3926	1.8046		2.7349	2.7349	3.4708	3.4708	4.3704	4.3704
H10	2.3081	1.0925	3.3346	2.2663	3.3236	2.2663	3.3236	2.7349	2.7349		4.3570	2.6784	4.3524	2.6784	4.3524
H11	2.3081	3.3346	1.0925	3.3236	2.2663	3.3236	2.2663	2.7349	2.7349	4.3570		4.3524	2.6784	4.3524	2.6784
H12	3.3744	2.3552	3.4207	1.0857	2.2008	3.3211	3.8333	4.3704	3.4708	2.6784	4.3524		2.7013	3.9089	4.7515
H13	3.3744	3.4207	2.3552	2.2008	1.0857	3.8333	3.3211	4.3704	3.4708	4.3524	2.6784	2.7013		4.7515	3.9089
H14	3.3744	2.3552	3.4207	3.3211	3.8333	1.0857	2.2008	3.4708	4.3704	2.6784	4.3524	3.9089	4.7515		2.7013
H15	3.3744	3.4207	2.3552	3.8333	3.3211	2.2008	1.0857	3.4708	4.3704	4.3524	2.6784	4.7515	3.9089	2.7013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.301	C1	C2	C6	98.301
C1	C2	H10	118.077	C1	C3	C5	98.301
C1	C3	C7	98.301	C1	C3	H11	118.077
C2	C1	C3	92.039	C2	C1	H8	113.234
C2	C1	H9	113.234	C2	C4	C5	107.143
C2	C4	H12	124.523	C2	C6	C7	107.143
C2	C6	H14	124.523	C3	C1	H8	113.234
C3	C1	H9	113.234	C3	C5	C4	107.143
C3	C5	H13	124.523	C3	C7	C6	107.143
C3	C7	H15	124.523	C4	C2	C6	107.411
C4	C2	H10	116.012	C4	C5	H13	128.264
C5	C3	C7	107.411	C5	C3	H11	116.012
C5	C4	H12	128.264	C6	C2	H10	116.012
C6	C7	H15	128.264	C7	C3	H11	116.012
C7	C6	H14	128.264	H8	C1	H9	110.765

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/CEP-121G

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	-0.408
2	C	-0.101
3	C	-0.101
4	C	-0.161
5	C	-0.161
6	C	-0.161
7	C	-0.161
8	H	0.144
9	H	0.144
10	H	0.149
11	H	0.149
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.167

<r²>	128.425
(<r²>)^1/2	11.332

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)