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	hartrees
Energy at 0K	-271.499991
Energy at 298.15K	-271.509295
Nuclear repulsion energy	287.014008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3124	8.60
2	A₁	3126	3014	9.45
3	A₁	3060	2951	48.55
4	A₁	1652	1593	0.40
5	A₁	1503	1449	1.28
6	A₁	1259	1214	3.57
7	A₁	1130	1089	0.46
8	A₁	945	911	3.34
9	A₁	883	851	10.88
10	A₁	782	754	0.01
11	A₁	748	721	65.94
12	A₁	425	410	7.39
13	A₂	3213	3098	0.00
14	A₂	1296	1250	0.00
15	A₂	1270	1224	0.00
16	A₂	1131	1091	0.00
17	A₂	925	892	0.00
18	A₂	903	871	0.00
19	A₂	719	693	0.00
20	A₂	452	436	0.00
21	B₁	3237	3121	19.78
22	B₁	3119	3007	37.41
23	B₁	1609	1552	14.86
24	B₁	1238	1193	1.82
25	B₁	1087	1048	0.84
26	B₁	1040	1002	0.41
27	B₁	898	866	2.10
28	B₁	675	650	41.41
29	B₁	505	487	8.93
30	B₂	3214	3099	13.59
31	B₂	3124	3012	65.78
32	B₂	1345	1297	24.84
33	B₂	1279	1233	0.03
34	B₂	1176	1134	1.16
35	B₂	965	930	0.66
36	B₂	938	904	3.05
37	B₂	885	853	2.03
38	B₂	805	776	7.37
39	B₂	548	529	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.357
C2	0.000	1.124	0.272
C3	0.000	-1.124	0.272
C4	1.245	0.669	-0.521
C5	1.245	-0.669	-0.521
C6	-1.245	0.669	-0.521
C7	-1.245	-0.669	-0.521
H8	-0.900	0.000	1.979
H9	0.900	0.000	1.979
H10	0.000	2.161	0.612
H11	0.000	-2.161	0.612
H12	1.936	1.339	-1.021
H13	1.936	-1.339	-1.021
H14	-1.936	1.339	-1.021
H15	-1.936	-1.339	-1.021

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5618	1.5618	2.3502	2.3502	2.3502	2.3502	1.0945	1.0945	2.2859	2.2859	3.3454	3.3454	3.3454	3.3454
C2	1.5618		2.2484	1.5448	2.3231	1.5448	2.3231	2.2333	2.2333	1.0913	3.3030	2.3379	3.3890	2.3379	3.3890
C3	1.5618	2.2484		2.3231	1.5448	2.3231	1.5448	2.2333	2.2333	3.3030	1.0913	3.3890	2.3379	3.3890	2.3379
C4	2.3502	1.5448	2.3231		1.3389	2.4898	2.8270	3.3617	2.6114	2.2494	3.2935	1.0839	2.1816	3.2884	3.7945
C5	2.3502	2.3231	1.5448	1.3389		2.8270	2.4898	3.3617	2.6114	3.2935	2.2494	2.1816	1.0839	3.7945	3.2884
C6	2.3502	1.5448	2.3231	2.4898	2.8270		1.3389	2.6114	3.3617	2.2494	3.2935	3.2884	3.7945	1.0839	2.1816
C7	2.3502	2.3231	1.5448	2.8270	2.4898	1.3389		2.6114	3.3617	3.2935	2.2494	3.7945	3.2884	2.1816	1.0839
H8	1.0945	2.2333	2.2333	3.3617	3.3617	2.6114	2.6114		1.7999	2.7111	2.7111	4.3400	4.3400	3.4449	3.4449
H9	1.0945	2.2333	2.2333	2.6114	2.6114	3.3617	3.3617	1.7999		2.7111	2.7111	3.4449	3.4449	4.3400	4.3400
H10	2.2859	1.0913	3.3030	2.2494	3.2935	2.2494	3.2935	2.7111	2.7111		4.3226	2.6629	4.3201	2.6629	4.3201
H11	2.2859	3.3030	1.0913	3.2935	2.2494	3.2935	2.2494	2.7111	2.7111	4.3226		4.3201	2.6629	4.3201	2.6629
H12	3.3454	2.3379	3.3890	1.0839	2.1816	3.2884	3.7945	4.3400	3.4449	2.6629	4.3201		2.6772	3.8712	4.7068
H13	3.3454	3.3890	2.3379	2.1816	1.0839	3.7945	3.2884	4.3400	3.4449	4.3201	2.6629	2.6772		4.7068	3.8712
H14	3.3454	2.3379	3.3890	3.2884	3.7945	1.0839	2.1816	3.4449	4.3400	2.6629	4.3201	3.8712	4.7068		2.6772
H15	3.3454	3.3890	2.3379	3.7945	3.2884	2.1816	1.0839	3.4449	4.3400	4.3201	2.6629	4.7068	3.8712	2.6772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.317	C1	C2	C6	98.317
C1	C2	H10	117.900	C1	C3	C5	98.317
C1	C3	C7	98.317	C1	C3	H11	117.900
C2	C1	C3	92.079	C2	C1	H8	113.269
C2	C1	H9	113.269	C2	C4	C5	107.122
C2	C4	H12	124.662	C2	C6	C7	107.122
C2	C6	H14	124.662	C3	C1	H8	113.269
C3	C1	H9	113.269	C3	C5	C4	107.122
C3	C5	H13	124.662	C3	C7	C6	107.122
C3	C7	H15	124.662	C4	C2	C6	107.394
C4	C2	H10	116.084	C4	C5	H13	128.124
C5	C3	C7	107.394	C5	C3	H11	116.084
C5	C4	H12	128.124	C6	C2	H10	116.084
C6	C7	H15	128.124	C7	C3	H11	116.084
C7	C6	H14	128.124	H8	C1	H9	110.624

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/6-31+G**

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	-0.410
2	C	0.044
3	C	0.044
4	C	-0.173
5	C	-0.173
6	C	-0.173
7	C	-0.173
8	H	0.144
9	H	0.144
10	H	0.113
11	H	0.113
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125

<r²>	153.740
(<r²>)^1/2	12.399

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)