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	hartrees
Energy at 0K	-270.003883
Energy at 298.15K	-270.013277
Nuclear repulsion energy	285.989699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3147	6.51
2	A₁	3166	3055	7.97
3	A₁	3086	2978	32.60
4	A₁	1649	1591	0.09
5	A₁	1530	1477	0.80
6	A₁	1264	1220	4.15
7	A₁	1153	1113	0.25
8	A₁	958	924	3.73
9	A₁	882	851	13.85
10	A₁	800	772	6.04
11	A₁	766	739	52.02
12	A₁	438	423	6.44
13	A₂	3229	3116	0.00
14	A₂	1315	1269	0.00
15	A₂	1288	1243	0.00
16	A₂	1167	1126	0.00
17	A₂	956	922	0.00
18	A₂	890	859	0.00
19	A₂	741	715	0.00
20	A₂	458	442	0.00
21	B₁	3258	3143	20.41
22	B₁	3152	3042	28.74
23	B₁	1612	1556	3.28
24	B₁	1245	1202	3.32
25	B₁	1113	1074	0.14
26	B₁	1047	1011	1.26
27	B₁	877	846	3.35
28	B₁	689	664	38.01
29	B₁	508	490	7.28
30	B₂	3231	3118	8.68
31	B₂	3162	3051	40.62
32	B₂	1358	1311	24.89
33	B₂	1309	1263	0.75
34	B₂	1183	1141	0.80
35	B₂	989	955	2.02
36	B₂	967	933	2.09
37	B₂	890	859	0.49
38	B₂	802	774	6.78
39	B₂	554	534	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.372
C2	0.000	1.134	0.280
C3	0.000	-1.134	0.280
C4	1.245	0.668	-0.529
C5	1.245	-0.668	-0.529
C6	-1.245	0.668	-0.529
C7	-1.245	-0.668	-0.529
H8	-0.906	0.000	1.983
H9	0.906	0.000	1.983
H10	0.000	2.167	0.619
H11	0.000	-2.167	0.619
H12	1.931	1.337	-1.028
H13	1.931	-1.337	-1.028
H14	-1.931	1.337	-1.028
H15	-1.931	-1.337	-1.028

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5738	1.5738	2.3683	2.3683	2.3683	2.3683	1.0929	1.0929	2.2946	2.2946	3.3581	3.3581	3.3581	3.3581
C2	1.5738		2.2676	1.5560	2.3348	1.5560	2.3348	2.2373	2.2373	1.0876	3.3185	2.3415	3.3979	2.3415	3.3979
C3	1.5738	2.2676		2.3348	1.5560	2.3348	1.5560	2.2373	2.2373	3.3185	1.0876	3.3979	2.3415	3.3979	2.3415
C4	2.3683	1.5560	2.3348		1.3363	2.4898	2.8257	3.3738	2.6212	2.2615	3.3026	1.0805	2.1773	3.2839	3.7891
C5	2.3683	2.3348	1.5560	1.3363		2.8257	2.4898	3.3738	2.6212	3.3026	2.2615	2.1773	1.0805	3.7891	3.2839
C6	2.3683	1.5560	2.3348	2.4898	2.8257		1.3363	2.6212	3.3738	2.2615	3.3026	3.2839	3.7891	1.0805	2.1773
C7	2.3683	2.3348	1.5560	2.8257	2.4898	1.3363		2.6212	3.3738	3.3026	2.2615	3.7891	3.2839	2.1773	1.0805
H8	1.0929	2.2373	2.2373	3.3738	3.3738	2.6212	2.6212		1.8121	2.7167	2.7167	4.3479	4.3479	3.4505	3.4505
H9	1.0929	2.2373	2.2373	2.6212	2.6212	3.3738	3.3738	1.8121		2.7167	2.7167	3.4505	3.4505	4.3479	4.3479
H10	2.2946	1.0876	3.3185	2.2615	3.3026	2.2615	3.3026	2.7167	2.7167		4.3349	2.6704	4.3269	2.6704	4.3269
H11	2.2946	3.3185	1.0876	3.3026	2.2615	3.3026	2.2615	2.7167	2.7167	4.3349		4.3269	2.6704	4.3269	2.6704
H12	3.3581	2.3415	3.3979	1.0805	2.1773	3.2839	3.7891	4.3479	3.4505	2.6704	4.3269		2.6738	3.8623	4.6976
H13	3.3581	3.3979	2.3415	2.1773	1.0805	3.7891	3.2839	4.3479	3.4505	4.3269	2.6704	2.6738		4.6976	3.8623
H14	3.3581	2.3415	3.3979	3.2839	3.7891	1.0805	2.1773	3.4505	4.3479	2.6704	4.3269	3.8623	4.6976		2.6738
H15	3.3581	3.3979	2.3415	3.7891	3.2839	2.1773	1.0805	3.4505	4.3479	4.3269	2.6704	4.6976	3.8623	2.6738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.342	C1	C2	C6	98.342
C1	C2	H10	117.962	C1	C3	C5	98.342
C1	C3	C7	98.342	C1	C3	H11	117.962
C2	C1	C3	92.175	C2	C1	H8	112.822
C2	C1	H9	112.822	C2	C4	C5	107.411
C2	C4	H12	124.281	C2	C6	C7	107.411
C2	C6	H14	124.281	C3	C1	H8	112.822
C3	C1	H9	112.822	C3	C5	C4	107.411
C3	C5	H13	124.281	C3	C7	C6	107.411
C3	C7	H15	124.281	C4	C2	C6	106.268
C4	C2	H10	116.497	C4	C5	H13	128.235
C5	C3	C7	106.268	C5	C3	H11	116.497
C5	C4	H12	128.235	C6	C2	H10	116.497
C6	C7	H15	128.235	C7	C3	H11	116.497
C7	C6	H14	128.235	H8	C1	H9	111.993

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/3-21G

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	-0.251
2	C	-0.391
3	C	-0.391
4	C	-0.101
5	C	-0.101
6	C	-0.101
7	C	-0.101
8	H	0.193
9	H	0.193
10	H	0.168
11	H	0.168
12	H	0.179
13	H	0.179
14	H	0.179
15	H	0.179

<r²>	153.926
(<r²>)^1/2	12.407

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)