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	hartrees
Energy at 0K	-271.157011
Energy at 298.15K	-271.166356
HF Energy	-270.856347
Nuclear repulsion energy	287.659062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3106	8.67
2	A₁	3160	2999	10.14
3	A₁	3099	2941	42.72
4	A₁	1660	1576	0.12
5	A₁	1540	1461	0.10
6	A₁	1284	1219	2.33
7	A₁	1148	1089	0.21
8	A₁	962	914	2.68
9	A₁	904	859	6.09
10	A₁	794	754	0.33
11	A₁	751	713	48.89
12	A₁	432	410	4.16
13	A₂	3245	3081	0.00
14	A₂	1326	1259	0.00
15	A₂	1292	1227	0.00
16	A₂	1155	1096	0.00
17	A₂	932	884	0.00
18	A₂	904	858	0.00
19	A₂	726	689	0.00
20	A₂	456	432	0.00
21	B₁	3269	3103	24.39
22	B₁	3159	2998	38.00
23	B₁	1622	1539	4.98
24	B₁	1264	1200	0.78
25	B₁	1106	1049	0.28
26	B₁	1058	1004	0.26
27	B₁	923	876	1.67
28	B₁	679	645	30.01
29	B₁	513	487	5.90
30	B₂	3247	3082	13.40
31	B₂	3158	2997	60.41
32	B₂	1371	1301	19.70
33	B₂	1301	1235	0.01
34	B₂	1198	1137	0.78
35	B₂	978	928	0.02
36	B₂	925	878	2.01
37	B₂	898	852	2.67
38	B₂	821	779	6.58
39	B₂	555	526	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.351
C2	0.000	1.121	0.272
C3	0.000	-1.121	0.272
C4	1.241	0.670	-0.519
C5	1.241	-0.670	-0.519
C6	-1.241	0.670	-0.519
C7	-1.241	-0.670	-0.519
H8	-0.899	0.000	1.973
H9	0.899	0.000	1.973
H10	0.000	2.157	0.614
H11	0.000	-2.157	0.614
H12	1.930	1.339	-1.020
H13	1.930	-1.339	-1.020
H14	-1.930	1.339	-1.020
H15	-1.930	-1.339	-1.020

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5562	1.5562	2.3428	2.3428	2.3428	2.3428	1.0935	1.0935	2.2796	2.2796	3.3379	3.3379	3.3379	3.3379
C2	1.5562		2.2422	1.5399	2.3182	1.5399	2.3182	2.2272	2.2272	1.0907	3.2958	2.3330	3.3832	2.3330	3.3832
C3	1.5562	2.2422		2.3182	1.5399	2.3182	1.5399	2.2272	2.2272	3.2958	1.0907	3.3832	2.3330	3.3832	2.3330
C4	2.3428	1.5399	2.3182		1.3392	2.4828	2.8209	3.3534	2.6037	2.2443	3.2884	1.0830	2.1814	3.2799	3.7872
C5	2.3428	2.3182	1.5399	1.3392		2.8209	2.4828	3.3534	2.6037	3.2884	2.2443	2.1814	1.0830	3.7872	3.2799
C6	2.3428	1.5399	2.3182	2.4828	2.8209		1.3392	2.6037	3.3534	2.2443	3.2884	3.2799	3.7872	1.0830	2.1814
C7	2.3428	2.3182	1.5399	2.8209	2.4828	1.3392		2.6037	3.3534	3.2884	2.2443	3.7872	3.2799	2.1814	1.0830
H8	1.0935	2.2272	2.2272	3.3534	3.3534	2.6037	2.6037		1.7987	2.7037	2.7037	4.3313	4.3313	3.4375	3.4375
H9	1.0935	2.2272	2.2272	2.6037	2.6037	3.3534	3.3534	1.7987		2.7037	2.7037	3.4375	3.4375	4.3313	4.3313
H10	2.2796	1.0907	3.2958	2.2443	3.2884	2.2443	3.2884	2.7037	2.7037		4.3138	2.6579	4.3144	2.6579	4.3144
H11	2.2796	3.2958	1.0907	3.2884	2.2443	3.2884	2.2443	2.7037	2.7037	4.3138		4.3144	2.6579	4.3144	2.6579
H12	3.3379	2.3330	3.3832	1.0830	2.1814	3.2799	3.7872	4.3313	3.4375	2.6579	4.3144		2.6774	3.8604	4.6979
H13	3.3379	3.3832	2.3330	2.1814	1.0830	3.7872	3.2799	4.3313	3.4375	4.3144	2.6579	2.6774		4.6979	3.8604
H14	3.3379	2.3330	3.3832	3.2799	3.7872	1.0830	2.1814	3.4375	4.3313	2.6579	4.3144	3.8604	4.6979		2.6774
H15	3.3379	3.3832	2.3330	3.7872	3.2799	2.1814	1.0830	3.4375	4.3313	4.3144	2.6579	4.6979	3.8604	2.6774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.349	C1	C2	C6	98.349
C1	C2	H10	117.837	C1	C3	C5	98.349
C1	C3	C7	98.349	C1	C3	H11	117.837
C2	C1	C3	92.177	C2	C1	H8	113.239
C2	C1	H9	113.239	C2	C4	C5	107.050
C2	C4	H12	124.696	C2	C6	C7	107.050
C2	C6	H14	124.696	C3	C1	H8	113.239
C3	C1	H9	113.239	C3	C5	C4	107.050
C3	C5	H13	124.696	C3	C7	C6	107.050
C3	C7	H15	124.696	C4	C2	C6	107.447
C4	C2	H10	116.066	C4	C5	H13	128.155
C5	C3	C7	107.447	C5	C3	H11	116.066
C5	C4	H12	128.155	C6	C2	H10	116.066
C6	C7	H15	128.155	C7	C3	H11	116.066
C7	C6	H14	128.155	H8	C1	H9	110.652

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B2PLYP/6-31G*

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	-0.258
2	C	-0.227
3	C	-0.227
4	C	-0.128
5	C	-0.128
6	C	-0.128
7	C	-0.128
8	H	0.151
9	H	0.151
10	H	0.146
11	H	0.146
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157

<r²>	152.450
(<r²>)^1/2	12.347

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)