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	hartrees
Energy at 0K	-268.197099
Energy at 298.15K	-268.206159
Nuclear repulsion energy	284.245053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3503	3126	0.09
2	A₁	3425	3056	0.51
3	A₁	3342	2982	2.91
4	A₁	1787	1595	0.13
5	A₁	1649	1471	0.14
6	A₁	1368	1221	0.00
7	A₁	1199	1070	0.00
8	A₁	1010	901	1.34
9	A₁	973	868	1.01
10	A₁	831	741	0.31
11	A₁	797	711	27.02
12	A₁	447	399	0.95
13	A₂	3463	3091	0.00
14	A₂	1417	1264	0.00
15	A₂	1347	1202	0.00
16	A₂	1207	1077	0.00
17	A₂	999	891	0.00
18	A₂	980	874	0.00
19	A₂	752	671	0.00
20	A₂	468	418	0.00
21	B₁	3501	3124	0.51
22	B₁	3471	3098	4.75
23	B₁	1747	1559	1.09
24	B₁	1332	1189	0.27
25	B₁	1153	1029	0.16
26	B₁	1101	982	1.04
27	B₁	980	874	0.01
28	B₁	732	653	16.51
29	B₁	505	451	2.88
30	B₂	3465	3092	20.88
31	B₂	3421	3053	3.79
32	B₂	1456	1300	14.67
33	B₂	1369	1222	0.02
34	B₂	1294	1155	0.00
35	B₂	1049	936	0.16
36	B₂	999	892	2.18
37	B₂	954	852	0.04
38	B₂	874	780	2.32
39	B₂	577	515	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.375
C2	0.000	1.136	0.280
C3	0.000	-1.136	0.280
C4	1.255	0.670	-0.531
C5	1.255	-0.670	-0.531
C6	-1.255	0.670	-0.531
C7	-1.255	-0.670	-0.531
H8	-0.906	0.000	2.006
H9	0.906	0.000	2.006
H10	0.000	2.185	0.620
H11	0.000	-2.185	0.620
H12	1.951	1.356	-1.029
H13	1.951	-1.356	-1.029
H14	-1.951	1.356	-1.029
H15	-1.951	-1.356	-1.029

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5783	1.5783	2.3790	2.3790	2.3790	2.3790	1.1036	1.1036	2.3122	2.3122	3.3797	3.3797	3.3797	3.3797
C2	1.5783		2.2721	1.5653	2.3443	1.5653	2.3443	2.2562	2.2562	1.1028	3.3386	2.3592	3.4243	2.3592	3.4243
C3	1.5783	2.2721		2.3443	1.5653	2.3443	1.5653	2.2562	2.2562	3.3386	1.1028	3.4243	2.3592	3.4243	2.3592
C4	2.3790	1.5653	2.3443		1.3405	2.5105	2.8460	3.3993	2.6471	2.2792	3.3247	1.0959	2.1989	3.3161	3.8250
C5	2.3790	2.3443	1.5653	1.3405		2.8460	2.5105	3.3993	2.6471	3.3247	2.2792	2.1989	1.0959	3.8250	3.3161
C6	2.3790	1.5653	2.3443	2.5105	2.8460		1.3405	2.6471	3.3993	2.2792	3.3247	3.3161	3.8250	1.0959	2.1989
C7	2.3790	2.3443	1.5653	2.8460	2.5105	1.3405		2.6471	3.3993	3.3247	2.2792	3.8250	3.3161	2.1989	1.0959
H8	1.1036	2.2562	2.2562	3.3993	3.3993	2.6471	2.6471		1.8115	2.7417	2.7417	4.3824	4.3824	3.4838	3.4838
H9	1.1036	2.2562	2.2562	2.6471	2.6471	3.3993	3.3993	1.8115		2.7417	2.7417	3.4838	3.4838	4.3824	4.3824
H10	2.3122	1.1028	3.3386	2.2792	3.3247	2.2792	3.3247	2.7417	2.7417		4.3704	2.6852	4.3657	2.6852	4.3657
H11	2.3122	3.3386	1.1028	3.3247	2.2792	3.3247	2.2792	2.7417	2.7417	4.3704		4.3657	2.6852	4.3657	2.6852
H12	3.3797	2.3592	3.4243	1.0959	2.1989	3.3161	3.8250	4.3824	3.4838	2.6852	4.3657		2.7112	3.9018	4.7512
H13	3.3797	3.4243	2.3592	2.1989	1.0959	3.8250	3.3161	4.3824	3.4838	4.3657	2.6852	2.7112		4.7512	3.9018
H14	3.3797	2.3592	3.4243	3.3161	3.8250	1.0959	2.1989	3.4838	4.3824	2.6852	4.3657	3.9018	4.7512		2.7112
H15	3.3797	3.4243	2.3592	3.8250	3.3161	2.1989	1.0959	3.4838	4.3824	4.3657	2.6852	4.7512	3.9018	2.7112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.361	C1	C2	C6	98.361
C1	C2	H10	118.086	C1	C3	C5	98.361
C1	C3	C7	98.361	C1	C3	H11	118.086
C2	C1	C3	92.073	C2	C1	H8	113.363
C2	C1	H9	113.363	C2	C4	C5	107.313
C2	C4	H12	123.921	C2	C6	C7	107.313
C2	C6	H14	123.921	C3	C1	H8	113.363
C3	C1	H9	113.363	C3	C5	C4	107.313
C3	C5	H13	123.921	C3	C7	C6	107.313
C3	C7	H15	123.921	C4	C2	C6	106.632
C4	C2	H10	116.279	C4	C5	H13	128.709
C5	C3	C7	106.632	C5	C3	H11	116.279
C5	C4	H12	128.709	C6	C2	H10	116.279
C6	C7	H15	128.709	C7	C3	H11	116.279
C7	C6	H14	128.709	H8	C1	H9	110.326

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/STO-3G

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	-0.114
2	C	-0.063
3	C	-0.063
4	C	-0.087
5	C	-0.087
6	C	-0.087
7	C	-0.087
8	H	0.071
9	H	0.071
10	H	0.072
11	H	0.072
12	H	0.076
13	H	0.076
14	H	0.076
15	H	0.076

<r²>	153.967
(<r²>)^1/2	12.408

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)