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	hartrees
Energy at 0K	-271.472328
Energy at 298.15K	-271.481706
Nuclear repulsion energy	288.761327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3105	10.67
2	A₁	3147	3003	11.33
3	A₁	3077	2937	50.81
4	A₁	1678	1601	0.12
5	A₁	1506	1438	1.68
6	A₁	1273	1215	5.19
7	A₁	1138	1086	0.36
8	A₁	963	919	2.64
9	A₁	908	866	9.51
10	A₁	793	757	1.07
11	A₁	755	721	64.11
12	A₁	429	410	6.59
13	A₂	3225	3078	0.00
14	A₂	1312	1252	0.00
15	A₂	1275	1217	0.00
16	A₂	1147	1095	0.00
17	A₂	934	891	0.00
18	A₂	919	877	0.00
19	A₂	727	694	0.00
20	A₂	457	436	0.00
21	B₁	3251	3103	25.92
22	B₁	3139	2996	40.57
23	B₁	1635	1560	7.16
24	B₁	1247	1190	2.72
25	B₁	1091	1041	0.91
26	B₁	1043	995	0.64
27	B₁	924	882	2.04
28	B₁	678	647	40.06
29	B₁	508	485	8.12
30	B₂	3226	3079	19.05
31	B₂	3144	3001	67.34
32	B₂	1355	1293	27.58
33	B₂	1285	1226	0.12
34	B₂	1193	1138	0.85
35	B₂	982	937	0.35
36	B₂	943	900	3.20
37	B₂	901	860	2.74
38	B₂	824	787	9.16
39	B₂	553	528	1.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.347
C2	0.000	1.117	0.273
C3	0.000	-1.117	0.273
C4	1.236	0.665	-0.518
C5	1.236	-0.665	-0.518
C6	-1.236	0.665	-0.518
C7	-1.236	-0.665	-0.518
H8	-0.899	0.000	1.968
H9	0.899	0.000	1.968
H10	0.000	2.151	0.615
H11	0.000	-2.151	0.615
H12	1.922	1.332	-1.023
H13	1.922	-1.332	-1.023
H14	-1.922	1.332	-1.023
H15	-1.922	-1.332	-1.023

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5491	1.5491	2.3338	2.3338	2.3338	2.3338	1.0921	1.0921	2.2716	2.2716	3.3291	3.3291	3.3291	3.3291
C2	1.5491		2.2336	1.5354	2.3084	1.5354	2.3084	2.2193	2.2193	1.0889	3.2853	2.3280	3.3722	2.3280	3.3722
C3	1.5491	2.2336		2.3084	1.5354	2.3084	1.5354	2.2193	2.2193	3.2853	1.0889	3.3722	2.3280	3.3722	2.3280
C4	2.3338	1.5354	2.3084		1.3302	2.4716	2.8068	3.3430	2.5950	2.2402	3.2772	1.0820	2.1715	3.2667	3.7704
C5	2.3338	2.3084	1.5354	1.3302		2.8068	2.4716	3.3430	2.5950	3.2772	2.2402	2.1715	1.0820	3.7704	3.2667
C6	2.3338	1.5354	2.3084	2.4716	2.8068		1.3302	2.5950	3.3430	2.2402	3.2772	3.2667	3.7704	1.0820	2.1715
C7	2.3338	2.3084	1.5354	2.8068	2.4716	1.3302		2.5950	3.3430	3.2772	2.2402	3.7704	3.2667	2.1715	1.0820
H8	1.0921	2.2193	2.2193	3.3430	3.3430	2.5950	2.5950		1.7970	2.6946	2.6946	4.3210	4.3210	3.4298	3.4298
H9	1.0921	2.2193	2.2193	2.5950	2.5950	3.3430	3.3430	1.7970		2.6946	2.6946	3.4298	3.4298	4.3210	4.3210
H10	2.2716	1.0889	3.2853	2.2402	3.2772	2.2402	3.2772	2.6946	2.6946		4.3013	2.6545	4.3021	2.6545	4.3021
H11	2.2716	3.2853	1.0889	3.2772	2.2402	3.2772	2.2402	2.6946	2.6946	4.3013		4.3021	2.6545	4.3021	2.6545
H12	3.3291	2.3280	3.3722	1.0820	2.1715	3.2667	3.7704	4.3210	3.4298	2.6545	4.3021		2.6647	3.8440	4.6773
H13	3.3291	3.3722	2.3280	2.1715	1.0820	3.7704	3.2667	4.3210	3.4298	4.3021	2.6545	2.6647		4.6773	3.8440
H14	3.3291	2.3280	3.3722	3.2667	3.7704	1.0820	2.1715	3.4298	4.3210	2.6545	4.3021	3.8440	4.6773		2.6647
H15	3.3291	3.3722	2.3280	3.7704	3.2667	2.1715	1.0820	3.4298	4.3210	4.3021	2.6545	4.6773	3.8440	2.6647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.339	C1	C2	C6	98.339
C1	C2	H10	117.826	C1	C3	C5	98.339
C1	C3	C7	98.339	C1	C3	H11	117.826
C2	C1	C3	92.269	C2	C1	H8	113.199
C2	C1	H9	113.199	C2	C4	C5	107.110
C2	C4	H12	124.707	C2	C6	C7	107.110
C2	C6	H14	124.707	C3	C1	H8	113.199
C3	C1	H9	113.199	C3	C5	C4	107.110
C3	C5	H13	124.707	C3	C7	C6	107.110
C3	C7	H15	124.707	C4	C2	C6	107.198
C4	C2	H10	116.181	C4	C5	H13	128.074
C5	C3	C7	107.198	C5	C3	H11	116.181
C5	C4	H12	128.074	C6	C2	H10	116.181
C6	C7	H15	128.074	C7	C3	H11	116.181
C7	C6	H14	128.074	H8	C1	H9	110.714

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: mPW1PW91/6-311G*

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	-0.361
2	C	-0.363
3	C	-0.363
4	C	-0.141
5	C	-0.141
6	C	-0.141
7	C	-0.141
8	H	0.224
9	H	0.224
10	H	0.204
11	H	0.204
12	H	0.199
13	H	0.199
14	H	0.199
15	H	0.199

<r²>	151.567
(<r²>)^1/2	12.311

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)