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	hartrees
Energy at 0K	-271.568116
Energy at 298.15K	-271.577460
HF Energy	-271.568116
Nuclear repulsion energy	287.827155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3119	6.78
2	A₁	3123	3015	8.69
3	A₁	3055	2950	46.90
4	A₁	1650	1593	0.35
5	A₁	1499	1447	1.72
6	A₁	1258	1215	4.56
7	A₁	1133	1094	0.24
8	A₁	948	915	3.08
9	A₁	879	849	11.60
10	A₁	787	760	0.06
11	A₁	749	723	59.20
12	A₁	426	412	6.41
13	A₂	3204	3093	0.00
14	A₂	1294	1249	0.00
15	A₂	1273	1229	0.00
16	A₂	1135	1095	0.00
17	A₂	932	900	0.00
18	A₂	897	866	0.00
19	A₂	725	700	0.00
20	A₂	456	441	0.00
21	B₁	3228	3116	16.25
22	B₁	3111	3004	34.62
23	B₁	1609	1553	10.79
24	B₁	1234	1191	2.59
25	B₁	1089	1051	0.60
26	B₁	1039	1003	0.64
27	B₁	889	859	2.31
28	B₁	675	652	38.04
29	B₁	505	488	7.62
30	B₂	3206	3095	11.06
31	B₂	3120	3013	59.46
32	B₂	1344	1298	26.17
33	B₂	1282	1237	0.06
34	B₂	1174	1134	1.11
35	B₂	966	932	0.90
36	B₂	944	911	2.91
37	B₂	885	855	1.93
38	B₂	805	777	7.58
39	B₂	551	532	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	1.122	0.273
C3	0.000	-1.122	0.273
C4	1.242	0.665	-0.521
C5	1.242	-0.665	-0.521
C6	-1.242	0.665	-0.521
C7	-1.242	-0.665	-0.521
H8	-0.898	0.000	1.975
H9	0.898	0.000	1.975
H10	0.000	2.156	0.609
H11	0.000	-2.156	0.609
H12	1.929	1.333	-1.020
H13	1.929	-1.333	-1.020
H14	-1.929	1.333	-1.020
H15	-1.929	-1.333	-1.020

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5588	1.5588	2.3458	2.3458	2.3458	2.3458	1.0908	1.0908	2.2811	2.2811	3.3375	3.3375	3.3375	3.3375
C2	1.5588		2.2431	1.5423	2.3160	1.5423	2.3160	2.2275	2.2275	1.0875	3.2944	2.3317	3.3788	2.3317	3.3788
C3	1.5588	2.2431		2.3160	1.5423	2.3160	1.5423	2.2275	2.2275	3.2944	1.0875	3.3788	2.3317	3.3788	2.3317
C4	2.3458	1.5423	2.3160		1.3308	2.4831	2.8172	3.3536	2.6057	2.2447	3.2827	1.0806	2.1715	3.2784	3.7809
C5	2.3458	2.3160	1.5423	1.3308		2.8172	2.4831	3.3536	2.6057	3.2827	2.2447	2.1715	1.0806	3.7809	3.2784
C6	2.3458	1.5423	2.3160	2.4831	2.8172		1.3308	2.6057	3.3536	2.2447	3.2827	3.2784	3.7809	1.0806	2.1715
C7	2.3458	2.3160	1.5423	2.8172	2.4831	1.3308		2.6057	3.3536	3.2827	2.2447	3.7809	3.2784	2.1715	1.0806
H8	1.0908	2.2275	2.2275	3.3536	3.3536	2.6057	2.6057		1.7950	2.7052	2.7052	4.3286	4.3286	3.4367	3.4367
H9	1.0908	2.2275	2.2275	2.6057	2.6057	3.3536	3.3536	1.7950		2.7052	2.7052	3.4367	3.4367	4.3286	4.3286
H10	2.2811	1.0875	3.2944	2.2447	3.2827	2.2447	3.2827	2.7052	2.7052		4.3113	2.6556	4.3064	2.6556	4.3064
H11	2.2811	3.2944	1.0875	3.2827	2.2447	3.2827	2.2447	2.7052	2.7052	4.3113		4.3064	2.6556	4.3064	2.6556
H12	3.3375	2.3317	3.3788	1.0806	2.1715	3.2784	3.7809	4.3286	3.4367	2.6556	4.3064		2.6658	3.8582	4.6896
H13	3.3375	3.3788	2.3317	2.1715	1.0806	3.7809	3.2784	4.3286	3.4367	4.3064	2.6556	2.6658		4.6896	3.8582
H14	3.3375	2.3317	3.3788	3.2784	3.7809	1.0806	2.1715	3.4367	4.3286	2.6556	4.3064	3.8582	4.6896		2.6658
H15	3.3375	3.3788	2.3317	3.7809	3.2784	2.1715	1.0806	3.4367	4.3286	4.3064	2.6556	4.6896	3.8582	2.6658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.301	C1	C2	C6	98.301
C1	C2	H10	117.985	C1	C3	C5	98.301
C1	C3	C7	98.301	C1	C3	H11	117.985
C2	C1	C3	92.025	C2	C1	H8	113.247
C2	C1	H9	113.247	C2	C4	C5	107.204
C2	C4	H12	124.552	C2	C6	C7	107.204
C2	C6	H14	124.552	C3	C1	H8	113.247
C3	C1	H9	113.247	C3	C5	C4	107.204
C3	C5	H13	124.552	C3	C7	C6	107.204
C3	C7	H15	124.552	C4	C2	C6	107.220
C4	C2	H10	116.130	C4	C5	H13	128.152
C5	C3	C7	107.220	C5	C3	H11	116.130
C5	C4	H12	128.152	C6	C2	H10	116.130
C6	C7	H15	128.152	C7	C3	H11	116.130
C7	C6	H14	128.152	H8	C1	H9	110.734

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/TZVP

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	-0.391
2	C	0.032
3	C	0.032
4	C	-0.186
5	C	-0.186
6	C	-0.186
7	C	-0.186
8	H	0.128
9	H	0.128
10	H	0.177
11	H	0.177
12	H	0.115
13	H	0.115
14	H	0.115
15	H	0.115

<r²>	152.896
(<r²>)^1/2	12.365

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)