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	hartrees
Energy at 0K	-271.115249
Energy at 298.15K	-271.124352
Nuclear repulsion energy	286.338334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3124	9.36
2	A₁	3065	3015	9.97
3	A₁	2999	2950	46.10
4	A₁	1623	1597	0.18
5	A₁	1467	1443	0.29
6	A₁	1231	1210	2.93
7	A₁	1102	1084	0.24
8	A₁	932	916	1.93
9	A₁	878	864	4.71
10	A₁	763	750	1.02
11	A₁	723	711	47.52
12	A₁	416	409	3.65
13	A₂	3149	3097	0.00
14	A₂	1265	1244	0.00
15	A₂	1232	1212	0.00
16	A₂	1108	1090	0.00
17	A₂	900	885	0.00
18	A₂	863	849	0.00
19	A₂	699	688	0.00
20	A₂	441	434	0.00
21	B₁	3174	3122	26.04
22	B₁	3061	3010	37.60
23	B₁	1582	1556	6.96
24	B₁	1206	1186	1.68
25	B₁	1058	1041	0.26
26	B₁	1013	996	0.17
27	B₁	892	877	1.00
28	B₁	650	639	30.58
29	B₁	492	484	6.62
30	B₂	3151	3099	15.14
31	B₂	3064	3013	58.82
32	B₂	1312	1290	20.01
33	B₂	1242	1221	0.00
34	B₂	1145	1126	0.96
35	B₂	946	930	0.00
36	B₂	891	876	1.27
37	B₂	864	850	4.18
38	B₂	794	781	6.75
39	B₂	532	523	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	1.125	0.272
C3	0.000	-1.125	0.272
C4	1.247	0.673	-0.520
C5	1.247	-0.673	-0.520
C6	-1.247	0.673	-0.520
C7	-1.247	-0.673	-0.520
H8	-0.909	0.000	1.982
H9	0.909	0.000	1.982
H10	0.000	2.170	0.618
H11	0.000	-2.170	0.618
H12	1.939	1.350	-1.027
H13	1.939	-1.350	-1.027
H14	-1.939	1.350	-1.027
H15	-1.939	-1.350	-1.027

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5620	1.5620	2.3508	2.3508	2.3508	2.3508	1.1037	1.1037	2.2914	2.2914	3.3550	3.3550	3.3550	3.3550
C2	1.5620		2.2508	1.5454	2.3273	1.5454	2.3273	2.2395	2.2395	1.1001	3.3132	2.3444	3.4019	2.3444	3.4019
C3	1.5620	2.2508		2.3273	1.5454	2.3273	1.5454	2.2395	2.2395	3.3132	1.1001	3.4019	2.3444	3.4019	2.3444
C4	2.3508	1.5454	2.3273		1.3453	2.4940	2.8337	3.3707	2.6133	2.2568	3.3062	1.0925	2.1967	3.2959	3.8072
C5	2.3508	2.3273	1.5454	1.3453		2.8337	2.4940	3.3707	2.6133	3.3062	2.2568	2.1967	1.0925	3.8072	3.2959
C6	2.3508	1.5454	2.3273	2.4940	2.8337		1.3453	2.6133	3.3707	2.2568	3.3062	3.2959	3.8072	1.0925	2.1967
C7	2.3508	2.3273	1.5454	2.8337	2.4940	1.3453		2.6133	3.3707	3.3062	2.2568	3.8072	3.2959	2.1967	1.0925
H8	1.1037	2.2395	2.2395	3.3707	3.3707	2.6133	2.6133		1.8172	2.7189	2.7189	4.3569	4.3569	3.4550	3.4550
H9	1.1037	2.2395	2.2395	2.6133	2.6133	3.3707	3.3707	1.8172		2.7189	2.7189	3.4550	3.4550	4.3569	4.3569
H10	2.2914	1.1001	3.3132	2.2568	3.3062	2.2568	3.3062	2.7189	2.7189		4.3393	2.6716	4.3419	2.6716	4.3419
H11	2.2914	3.3132	1.1001	3.3062	2.2568	3.3062	2.2568	2.7189	2.7189	4.3393		4.3419	2.6716	4.3419	2.6716
H12	3.3550	2.3444	3.4019	1.0925	2.1967	3.2959	3.8072	4.3569	3.4550	2.6716	4.3419		2.6997	3.8771	4.7245
H13	3.3550	3.4019	2.3444	2.1967	1.0925	3.8072	3.2959	4.3569	3.4550	4.3419	2.6716	2.6997		4.7245	3.8771
H14	3.3550	2.3444	3.4019	3.2959	3.8072	1.0925	2.1967	3.4550	4.3569	2.6716	4.3419	3.8771	4.7245		2.6997
H15	3.3550	3.4019	2.3444	3.8072	3.2959	2.1967	1.0925	3.4550	4.3569	4.3419	2.6716	4.7245	3.8771	2.6997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.313	C1	C2	C6	98.313
C1	C2	H10	117.754	C1	C3	C5	98.313
C1	C3	C7	98.313	C1	C3	H11	117.754
C2	C1	C3	92.193	C2	C1	H8	113.185
C2	C1	H9	113.185	C2	C4	C5	107.037
C2	C4	H12	124.542	C2	C6	C7	107.037
C2	C6	H14	124.542	C3	C1	H8	113.185
C3	C1	H9	113.185	C3	C5	C4	107.037
C3	C5	H13	124.542	C3	C7	C6	107.037
C3	C7	H15	124.542	C4	C2	C6	107.589
C4	C2	H10	116.072	C4	C5	H13	128.308
C5	C3	C7	107.589	C5	C3	H11	116.072
C5	C4	H12	128.308	C6	C2	H10	116.072
C6	C7	H15	128.308	C7	C3	H11	116.072
C7	C6	H14	128.308	H8	C1	H9	110.812

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: PBEPBEultrafine/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	-0.268
2	C	-0.231
3	C	-0.231
4	C	-0.096
5	C	-0.096
6	C	-0.096
7	C	-0.096
8	H	0.151
9	H	0.151
10	H	0.131
11	H	0.131
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.137

<r²>	153.439
(<r²>)^1/2	12.387

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)