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	hartrees
Energy at 0K	-271.433118
Energy at 298.15K	-271.442452
Nuclear repulsion energy	285.101407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3139	10.13
2	A₁	3158	3035	14.10
3	A₁	3078	2958	53.21
4	A₁	1636	1573	0.45
5	A₁	1515	1456	3.72
6	A₁	1260	1211	4.91
7	A₁	1130	1087	1.00
8	A₁	954	917	4.61
9	A₁	888	853	21.20
10	A₁	788	758	0.88
11	A₁	764	734	79.60
12	A₁	428	412	10.05
13	A₂	3229	3104	0.00
14	A₂	1294	1244	0.00
15	A₂	1274	1225	0.00
16	A₂	1134	1090	0.00
17	A₂	949	912	0.00
18	A₂	917	882	0.00
19	A₂	723	695	0.00
20	A₂	453	436	0.00
21	B₁	3261	3135	29.18
22	B₁	3153	3031	45.89
23	B₁	1595	1533	8.69
24	B₁	1238	1190	5.09
25	B₁	1088	1046	3.03
26	B₁	1046	1006	3.74
27	B₁	910	875	2.75
28	B₁	696	669	53.73
29	B₁	507	488	10.63
30	B₂	3231	3106	13.91
31	B₂	3151	3029	73.60
32	B₂	1345	1293	31.37
33	B₂	1296	1246	0.02
34	B₂	1181	1136	1.08
35	B₂	985	947	1.40
36	B₂	959	922	2.69
37	B₂	894	859	2.08
38	B₂	807	776	12.44
39	B₂	553	532	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.368
C2	0.000	1.134	0.275
C3	0.000	-1.134	0.275
C4	1.252	0.677	-0.526
C5	1.252	-0.677	-0.526
C6	-1.252	0.677	-0.526
C7	-1.252	-0.677	-0.526
H8	-0.901	0.000	1.990
H9	0.901	0.000	1.990
H10	0.000	2.171	0.614
H11	0.000	-2.171	0.614
H12	1.943	1.349	-1.022
H13	1.943	-1.349	-1.022
H14	-1.943	1.349	-1.022
H15	-1.943	-1.349	-1.022

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5751	1.5751	2.3688	2.3688	2.3688	2.3688	1.0954	1.0954	2.2987	2.2987	3.3623	3.3623	3.3623	3.3623
C2	1.5751		2.2681	1.5549	2.3423	1.5549	2.3423	2.2454	2.2454	1.0913	3.3228	2.3457	3.4089	2.3457	3.4089
C3	1.5751	2.2681		2.3423	1.5549	2.3423	1.5549	2.2454	2.2454	3.3228	1.0913	3.4089	2.3457	3.4089	2.3457
C4	2.3688	1.5549	2.3423		1.3530	2.5037	2.8459	3.3802	2.6290	2.2584	3.3130	1.0842	2.1967	3.3023	3.8151
C5	2.3688	2.3423	1.5549	1.3530		2.8459	2.5037	3.3802	2.6290	3.3130	2.2584	2.1967	1.0842	3.8151	3.3023
C6	2.3688	1.5549	2.3423	2.5037	2.8459		1.3530	2.6290	3.3802	2.2584	3.3130	3.3023	3.8151	1.0842	2.1967
C7	2.3688	2.3423	1.5549	2.8459	2.5037	1.3530		2.6290	3.3802	3.3130	2.2584	3.8151	3.3023	2.1967	1.0842
H8	1.0954	2.2454	2.2454	3.3802	3.3802	2.6290	2.6290		1.8029	2.7245	2.7245	4.3569	4.3569	3.4607	3.4607
H9	1.0954	2.2454	2.2454	2.6290	2.6290	3.3802	3.3802	1.8029		2.7245	2.7245	3.4607	3.4607	4.3569	4.3569
H10	2.2987	1.0913	3.3228	2.2584	3.3130	2.2584	3.3130	2.7245	2.7245		4.3428	2.6695	4.3407	2.6695	4.3407
H11	2.2987	3.3228	1.0913	3.3130	2.2584	3.3130	2.2584	2.7245	2.7245	4.3428		4.3407	2.6695	4.3407	2.6695
H12	3.3623	2.3457	3.4089	1.0842	2.1967	3.3023	3.8151	4.3569	3.4607	2.6695	4.3407		2.6976	3.8860	4.7305
H13	3.3623	3.4089	2.3457	2.1967	1.0842	3.8151	3.3023	4.3569	3.4607	4.3407	2.6695	2.6976		4.7305	3.8860
H14	3.3623	2.3457	3.4089	3.3023	3.8151	1.0842	2.1967	3.4607	4.3569	2.6695	4.3407	3.8860	4.7305		2.6976
H15	3.3623	3.4089	2.3457	3.8151	3.3023	2.1967	1.0842	3.4607	4.3569	4.3407	2.6695	4.7305	3.8860	2.6976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.365	C1	C2	C6	98.365
C1	C2	H10	117.962	C1	C3	C5	98.365
C1	C3	C7	98.365	C1	C3	H11	117.962
C2	C1	C3	92.107	C2	C1	H8	113.223
C2	C1	H9	113.223	C2	C4	C5	107.114
C2	C4	H12	124.490	C2	C6	C7	107.114
C2	C6	H14	124.490	C3	C1	H8	113.223
C3	C1	H9	113.223	C3	C5	C4	107.114
C3	C5	H13	124.490	C3	C7	C6	107.114
C3	C7	H15	124.490	C4	C2	C6	107.246
C4	C2	H10	116.081	C4	C5	H13	128.321
C5	C3	C7	107.246	C5	C3	H11	116.081
C5	C4	H12	128.321	C6	C2	H10	116.081
C6	C7	H15	128.321	C7	C3	H11	116.081
C7	C6	H14	128.321	H8	C1	H9	110.751

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/LANL2DZ

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	-0.476
2	C	-0.247
3	C	-0.247
4	C	-0.216
5	C	-0.216
6	C	-0.216
7	C	-0.216
8	H	0.221
9	H	0.221
10	H	0.228
11	H	0.228
12	H	0.234
13	H	0.234
14	H	0.234
15	H	0.234

<r²>	154.685
(<r²>)^1/2	12.437

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)