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	hartrees
Energy at 0K	-271.317223
Energy at 298.15K	-271.326650
Nuclear repulsion energy	286.677215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3139	9.43
2	A₁	3166	3032	10.98
3	A₁	3085	2954	42.81
4	A₁	1668	1598	0.16
5	A₁	1524	1460	1.16
6	A₁	1275	1221	4.15
7	A₁	1153	1104	0.32
8	A₁	967	926	3.42
9	A₁	899	861	12.43
10	A₁	802	768	0.29
11	A₁	773	740	65.06
12	A₁	439	420	5.50
13	A₂	3244	3107	0.00
14	A₂	1313	1258	0.00
15	A₂	1297	1242	0.00
16	A₂	1154	1105	0.00
17	A₂	950	909	0.00
18	A₂	921	882	0.00
19	A₂	734	703	0.00
20	A₂	460	440	0.00
21	B₁	3274	3136	28.12
22	B₁	3156	3023	37.03
23	B₁	1629	1560	4.81
24	B₁	1257	1204	3.47
25	B₁	1109	1062	0.56
26	B₁	1056	1012	0.83
27	B₁	914	875	1.71
28	B₁	701	671	41.89
29	B₁	511	490	7.07
30	B₂	3246	3109	13.49
31	B₂	3162	3028	57.04
32	B₂	1363	1306	25.05
33	B₂	1311	1256	0.11
34	B₂	1190	1140	0.78
35	B₂	991	949	0.80
36	B₂	966	925	3.34
37	B₂	900	862	1.25
38	B₂	821	787	7.89
39	B₂	561	538	1.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.359
C2	0.000	1.127	0.273
C3	0.000	-1.127	0.273
C4	1.245	0.671	-0.523
C5	1.245	-0.671	-0.523
C6	-1.245	0.671	-0.523
C7	-1.245	-0.671	-0.523
H8	-0.902	0.000	1.980
H9	0.902	0.000	1.980
H10	0.000	2.163	0.613
H11	0.000	-2.163	0.613
H12	1.933	1.343	-1.020
H13	1.933	-1.343	-1.020
H14	-1.933	1.343	-1.020
H15	-1.933	-1.343	-1.020

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5650	1.5650	2.3543	2.3543	2.3543	2.3543	1.0946	1.0946	2.2875	2.2875	3.3469	3.3469	3.3469	3.3469
C2	1.5650		2.2537	1.5466	2.3272	1.5466	2.3272	2.2352	2.2352	1.0901	3.3069	2.3360	3.3927	2.3360	3.3927
C3	1.5650	2.2537		2.3272	1.5466	2.3272	1.5466	2.2352	2.2352	3.3069	1.0901	3.3927	2.3360	3.3927	2.3360
C4	2.3543	1.5466	2.3272		1.3417	2.4904	2.8288	3.3649	2.6138	2.2509	3.2969	1.0828	2.1855	3.2868	3.7956
C5	2.3543	2.3272	1.5466	1.3417		2.8288	2.4904	3.3649	2.6138	3.2969	2.2509	2.1855	1.0828	3.7956	3.2868
C6	2.3543	1.5466	2.3272	2.4904	2.8288		1.3417	2.6138	3.3649	2.2509	3.2969	3.2868	3.7956	1.0828	2.1855
C7	2.3543	2.3272	1.5466	2.8288	2.4904	1.3417		2.6138	3.3649	3.2969	2.2509	3.7956	3.2868	2.1855	1.0828
H8	1.0946	2.2352	2.2352	3.3649	3.3649	2.6138	2.6138		1.8032	2.7124	2.7124	4.3405	4.3405	3.4449	3.4449
H9	1.0946	2.2352	2.2352	2.6138	2.6138	3.3649	3.3649	1.8032		2.7124	2.7124	3.4449	3.4449	4.3405	4.3405
H10	2.2875	1.0901	3.3069	2.2509	3.2969	2.2509	3.2969	2.7124	2.7124		4.3251	2.6603	4.3237	2.6603	4.3237
H11	2.2875	3.3069	1.0901	3.2969	2.2509	3.2969	2.2509	2.7124	2.7124	4.3251		4.3237	2.6603	4.3237	2.6603
H12	3.3469	2.3360	3.3927	1.0828	2.1855	3.2868	3.7956	4.3405	3.4449	2.6603	4.3237		2.6860	3.8670	4.7083
H13	3.3469	3.3927	2.3360	2.1855	1.0828	3.7956	3.2868	4.3405	3.4449	4.3237	2.6603	2.6860		4.7083	3.8670
H14	3.3469	2.3360	3.3927	3.2868	3.7956	1.0828	2.1855	3.4449	4.3405	2.6603	4.3237	3.8670	4.7083		2.6860
H15	3.3469	3.3927	2.3360	3.7956	3.2868	2.1855	1.0828	3.4449	4.3405	4.3237	2.6603	4.7083	3.8670	2.6860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.329	C1	C2	C6	98.329
C1	C2	H10	117.870	C1	C3	C5	98.329
C1	C3	C7	98.329	C1	C3	H11	117.870
C2	C1	C3	92.111	C2	C1	H8	113.176
C2	C1	H9	113.176	C2	C4	C5	107.148
C2	C4	H12	124.399	C2	C6	C7	107.148
C2	C6	H14	124.399	C3	C1	H8	113.176
C3	C1	H9	113.176	C3	C5	C4	107.148
C3	C5	H13	124.399	C3	C7	C6	107.148
C3	C7	H15	124.399	C4	C2	C6	107.244
C4	C2	H10	116.150	C4	C5	H13	128.370
C5	C3	C7	107.244	C5	C3	H11	116.150
C5	C4	H12	128.370	C6	C2	H10	116.150
C6	C7	H15	128.370	C7	C3	H11	116.150
C7	C6	H14	128.370	H8	C1	H9	110.901

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3PW91/6-31G

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	-0.250
2	C	-0.325
3	C	-0.325
4	C	-0.091
5	C	-0.091
6	C	-0.091
7	C	-0.091
8	H	0.162
9	H	0.162
10	H	0.146
11	H	0.146
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162

<r²>	153.110
(<r²>)^1/2	12.374

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)