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	hartrees
Energy at 0K	-271.207014
Energy at 298.15K	-271.216165
Nuclear repulsion energy	287.295749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3138	7.86
2	A₁	3053	3032	8.11
3	A₁	2984	2963	46.59
4	A₁	1604	1593	0.27
5	A₁	1432	1422	2.20
6	A₁	1213	1204	4.70
7	A₁	1093	1085	0.28
8	A₁	927	921	1.99
9	A₁	866	860	7.20
10	A₁	761	756	1.21
11	A₁	723	718	53.00
12	A₁	414	411	4.86
13	A₂	3132	3111	0.00
14	A₂	1243	1234	0.00
15	A₂	1220	1212	0.00
16	A₂	1096	1088	0.00
17	A₂	894	888	0.00
18	A₂	877	871	0.00
19	A₂	702	697	0.00
20	A₂	442	439	0.00
21	B₁	3157	3135	17.82
22	B₁	3044	3023	34.01
23	B₁	1563	1552	10.06
24	B₁	1184	1176	3.77
25	B₁	1045	1038	0.28
26	B₁	997	990	0.30
27	B₁	878	872	1.29
28	B₁	650	646	34.95
29	B₁	485	481	6.91
30	B₂	3134	3112	12.16
31	B₂	3051	3030	55.20
32	B₂	1295	1286	24.93
33	B₂	1230	1222	0.04
34	B₂	1129	1121	1.15
35	B₂	938	932	0.06
36	B₂	905	899	2.55
37	B₂	864	858	3.04
38	B₂	790	784	7.47
39	B₂	530	527	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.354
C2	0.000	1.123	0.274
C3	0.000	-1.123	0.274
C4	1.241	0.669	-0.520
C5	1.241	-0.669	-0.520
C6	-1.241	0.669	-0.520
C7	-1.241	-0.669	-0.520
H8	-0.906	0.000	1.975
H9	0.906	0.000	1.975
H10	0.000	2.163	0.616
H11	0.000	-2.163	0.616
H12	1.930	1.343	-1.027
H13	1.930	-1.343	-1.027
H14	-1.930	1.343	-1.027
H15	-1.930	-1.343	-1.027

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5580	1.5580	2.3453	2.3453	2.3453	2.3453	1.0986	1.0986	2.2854	2.2854	3.3455	3.3455	3.3455	3.3455
C2	1.5580		2.2460	1.5419	2.3203	1.5419	2.3203	2.2309	2.2309	1.0949	3.3039	2.3374	3.3903	2.3374	3.3903
C3	1.5580	2.2460		2.3203	1.5419	2.3203	1.5419	2.2309	2.2309	3.3039	1.0949	3.3903	2.3374	3.3903	2.3374
C4	2.3453	1.5419	2.3203		1.3385	2.4827	2.8206	3.3595	2.6055	2.2502	3.2946	1.0879	2.1858	3.2810	3.7893
C5	2.3453	2.3203	1.5419	1.3385		2.8206	2.4827	3.3595	2.6055	3.2946	2.2502	2.1858	1.0879	3.7893	3.2810
C6	2.3453	1.5419	2.3203	2.4827	2.8206		1.3385	2.6055	3.3595	2.2502	3.2946	3.2810	3.7893	1.0879	2.1858
C7	2.3453	2.3203	1.5419	2.8206	2.4827	1.3385		2.6055	3.3595	3.2946	2.2502	3.7893	3.2810	2.1858	1.0879
H8	1.0986	2.2309	2.2309	3.3595	3.3595	2.6055	2.6055		1.8115	2.7106	2.7106	4.3422	4.3422	3.4444	3.4444
H9	1.0986	2.2309	2.2309	2.6055	2.6055	3.3595	3.3595	1.8115		2.7106	2.7106	3.4444	3.4444	4.3422	4.3422
H10	2.2854	1.0949	3.3039	2.2502	3.2946	2.2502	3.2946	2.7106	2.7106		4.3262	2.6637	4.3257	2.6637	4.3257
H11	2.2854	3.3039	1.0949	3.2946	2.2502	3.2946	2.2502	2.7106	2.7106	4.3262		4.3257	2.6637	4.3257	2.6637
H12	3.3455	2.3374	3.3903	1.0879	2.1858	3.2810	3.7893	4.3422	3.4444	2.6637	4.3257		2.6851	3.8592	4.7014
H13	3.3455	3.3903	2.3374	2.1858	1.0879	3.7893	3.2810	4.3422	3.4444	4.3257	2.6637	2.6851		4.7014	3.8592
H14	3.3455	2.3374	3.3903	3.2810	3.7893	1.0879	2.1858	3.4444	4.3422	2.6637	4.3257	3.8592	4.7014		2.6851
H15	3.3455	3.3903	2.3374	3.7893	3.2810	2.1858	1.0879	3.4444	4.3422	4.3257	2.6637	4.7014	3.8592	2.6851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.327	C1	C2	C6	98.327
C1	C2	H10	117.912	C1	C3	C5	98.327
C1	C3	C7	98.327	C1	C3	H11	117.912
C2	C1	C3	92.242	C2	C1	H8	113.095
C2	C1	H9	113.095	C2	C4	C5	107.115
C2	C4	H12	124.540	C2	C6	C7	107.115
C2	C6	H14	124.540	C3	C1	H8	113.095
C3	C1	H9	113.095	C3	C5	C4	107.115
C3	C5	H13	124.540	C3	C7	C6	107.115
C3	C7	H15	124.540	C4	C2	C6	107.240
C4	C2	H10	116.134	C4	C5	H13	128.234
C5	C3	C7	107.240	C5	C3	H11	116.134
C5	C4	H12	128.234	C6	C2	H10	116.134
C6	C7	H15	128.234	C7	C3	H11	116.134
C7	C6	H14	128.234	H8	C1	H9	111.069

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.091
2	C	0.002
3	C	0.002
4	C	-0.137
5	C	-0.137
6	C	-0.137
7	C	-0.137
8	H	0.068
9	H	0.068
10	H	0.051
11	H	0.051
12	H	0.099
13	H	0.099
14	H	0.099
15	H	0.099

<r²>	153.174
(<r²>)^1/2	12.376

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)