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	hartrees
Energy at 0K	-271.382008
Energy at 298.15K	-271.391324
Nuclear repulsion energy	287.957190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3115	9.04
2	A₁	3143	3007	10.58
3	A₁	3076	2943	46.57
4	A₁	1680	1607	0.15
5	A₁	1513	1448	0.28
6	A₁	1275	1220	3.01
7	A₁	1138	1089	0.25
8	A₁	958	916	2.58
9	A₁	905	866	6.51
10	A₁	786	752	1.08
11	A₁	753	720	51.93
12	A₁	429	410	4.23
13	A₂	3228	3088	0.00
14	A₂	1314	1257	0.00
15	A₂	1275	1220	0.00
16	A₂	1144	1094	0.00
17	A₂	930	889	0.00
18	A₂	912	872	0.00
19	A₂	721	690	0.00
20	A₂	453	434	0.00
21	B₁	3254	3113	25.32
22	B₁	3137	3001	38.36
23	B₁	1638	1567	6.15
24	B₁	1251	1197	1.38
25	B₁	1093	1046	0.39
26	B₁	1044	999	0.35
27	B₁	921	882	1.47
28	B₁	678	649	32.22
29	B₁	507	485	6.26
30	B₂	3230	3090	15.00
31	B₂	3141	3005	61.27
32	B₂	1357	1298	22.43
33	B₂	1286	1231	0.00
34	B₂	1191	1140	0.81
35	B₂	977	935	0.15
36	B₂	934	893	3.04
37	B₂	895	857	2.27
38	B₂	819	784	7.72
39	B₂	549	526	1.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.348
C2	0.000	1.119	0.272
C3	0.000	-1.119	0.272
C4	1.241	0.668	-0.519
C5	1.241	-0.668	-0.519
C6	-1.241	0.668	-0.519
C7	-1.241	-0.668	-0.519
H8	-0.901	0.000	1.972
H9	0.901	0.000	1.972
H10	0.000	2.156	0.616
H11	0.000	-2.156	0.616
H12	1.930	1.338	-1.020
H13	1.930	-1.338	-1.020
H14	-1.930	1.338	-1.020
H15	-1.930	-1.338	-1.020

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5529	1.5529	2.3390	2.3390	2.3390	2.3390	1.0958	1.0958	2.2770	2.2770	3.3357	3.3357	3.3357	3.3357
C2	1.5529		2.2383	1.5388	2.3145	1.5388	2.3145	2.2260	2.2260	1.0923	3.2930	2.3329	3.3814	2.3329	3.3814
C3	1.5529	2.2383		2.3145	1.5388	2.3145	1.5388	2.2260	2.2260	3.2930	1.0923	3.3814	2.3329	3.3814	2.3329
C4	2.3390	1.5388	2.3145		1.3354	2.4813	2.8178	3.3520	2.6010	2.2451	3.2861	1.0848	2.1798	3.2795	3.7855
C5	2.3390	2.3145	1.5388	1.3354		2.8178	2.4813	3.3520	2.6010	3.2861	2.2451	2.1798	1.0848	3.7855	3.2795
C6	2.3390	1.5388	2.3145	2.4813	2.8178		1.3354	2.6010	3.3520	2.2451	3.2861	3.2795	3.7855	1.0848	2.1798
C7	2.3390	2.3145	1.5388	2.8178	2.4813	1.3354		2.6010	3.3520	3.2861	2.2451	3.7855	3.2795	2.1798	1.0848
H8	1.0958	2.2260	2.2260	3.3520	3.3520	2.6010	2.6010		1.8018	2.7018	2.7018	4.3313	4.3313	3.4358	3.4358
H9	1.0958	2.2260	2.2260	2.6010	2.6010	3.3520	3.3520	1.8018		2.7018	2.7018	3.4358	3.4358	4.3313	4.3313
H10	2.2770	1.0923	3.2930	2.2451	3.2861	2.2451	3.2861	2.7018	2.7018		4.3118	2.6588	4.3141	2.6588	4.3141
H11	2.2770	3.2930	1.0923	3.2861	2.2451	3.2861	2.2451	2.7018	2.7018	4.3118		4.3141	2.6588	4.3141	2.6588
H12	3.3357	2.3329	3.3814	1.0848	2.1798	3.2795	3.7855	4.3313	3.4358	2.6588	4.3141		2.6769	3.8602	4.6975
H13	3.3357	3.3814	2.3329	2.1798	1.0848	3.7855	3.2795	4.3313	3.4358	4.3141	2.6588	2.6769		4.6975	3.8602
H14	3.3357	2.3329	3.3814	3.2795	3.7855	1.0848	2.1798	3.4358	4.3313	2.6588	4.3141	3.8602	4.6975		2.6769
H15	3.3357	3.3814	2.3329	3.7855	3.2795	2.1798	1.0848	3.4358	4.3313	4.3141	2.6588	4.6975	3.8602	2.6769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.321	C1	C2	C6	98.321
C1	C2	H10	117.762	C1	C3	C5	98.321
C1	C3	C7	98.321	C1	C3	H11	117.762
C2	C1	C3	92.220	C2	C1	H8	113.243
C2	C1	H9	113.243	C2	C4	C5	107.059
C2	C4	H12	124.647	C2	C6	C7	107.059
C2	C6	H14	124.647	C3	C1	H8	113.243
C3	C1	H9	113.243	C3	C5	C4	107.059
C3	C5	H13	124.647	C3	C7	C6	107.059
C3	C7	H15	124.647	C4	C2	C6	107.465
C4	C2	H10	116.113	C4	C5	H13	128.194
C5	C3	C7	107.465	C5	C3	H11	116.113
C5	C4	H12	128.194	C6	C2	H10	116.113
C6	C7	H15	128.194	C7	C3	H11	116.113
C7	C6	H14	128.194	H8	C1	H9	110.607

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	-0.292
2	C	-0.251
3	C	-0.251
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	C	-0.121
8	H	0.165
9	H	0.165
10	H	0.153
11	H	0.153
12	H	0.160
13	H	0.160
14	H	0.160
15	H	0.160

<r²>	151.885
(<r²>)^1/2	12.324

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)