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	hartrees
Energy at 0K	-269.910677
Energy at 298.15K	-269.920078
Nuclear repulsion energy	286.625570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3139	5.53
2	A₁	3176	3047	7.04
3	A₁	3090	2964	31.03
4	A₁	1655	1588	0.04
5	A₁	1518	1456	1.53
6	A₁	1266	1215	6.01
7	A₁	1151	1105	0.38
8	A₁	965	925	3.56
9	A₁	896	860	13.87
10	A₁	803	770	3.33
11	A₁	772	741	64.47
12	A₁	440	422	7.35
13	A₂	3238	3106	0.00
14	A₂	1311	1257	0.00
15	A₂	1287	1235	0.00
16	A₂	1168	1120	0.00
17	A₂	956	918	0.00
18	A₂	905	868	0.00
19	A₂	742	712	0.00
20	A₂	457	439	0.00
21	B₁	3267	3135	17.71
22	B₁	3162	3033	25.27
23	B₁	1617	1551	2.79
24	B₁	1245	1194	5.06
25	B₁	1109	1064	0.33
26	B₁	1043	1001	1.68
27	B₁	896	860	2.97
28	B₁	692	664	43.84
29	B₁	506	486	8.18
30	B₂	3240	3109	7.08
31	B₂	3171	3043	35.65
32	B₂	1355	1300	29.60
33	B₂	1305	1252	0.87
34	B₂	1186	1138	0.82
35	B₂	996	955	1.53
36	B₂	970	931	2.66
37	B₂	899	863	0.66
38	B₂	814	781	8.11
39	B₂	554	531	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.367
C2	0.000	1.131	0.281
C3	0.000	-1.131	0.281
C4	1.240	0.668	-0.527
C5	1.240	-0.668	-0.527
C6	-1.240	0.668	-0.527
C7	-1.240	-0.668	-0.527
H8	-0.908	0.000	1.977
H9	0.908	0.000	1.977
H10	0.000	2.165	0.622
H11	0.000	-2.165	0.622
H12	1.925	1.337	-1.030
H13	1.925	-1.337	-1.030
H14	-1.925	1.337	-1.030
H15	-1.925	-1.337	-1.030

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5673	1.5673	2.3602	2.3602	2.3602	2.3602	1.0944	1.0944	2.2893	2.2893	3.3522	3.3522	3.3522	3.3522
C2	1.5673		2.2617	1.5508	2.3299	1.5508	2.3299	2.2316	2.2316	1.0888	3.3133	2.3386	3.3937	2.3386	3.3937
C3	1.5673	2.2617		2.3299	1.5508	2.3299	1.5508	2.2316	2.2316	3.3133	1.0888	3.3937	2.3386	3.3937	2.3386
C4	2.3602	1.5508	2.3299		1.3368	2.4796	2.8170	3.3666	2.6135	2.2579	3.2994	1.0815	2.1782	3.2739	3.7807
C5	2.3602	2.3299	1.5508	1.3368		2.8170	2.4796	3.3666	2.6135	3.2994	2.2579	2.1782	1.0815	3.7807	3.2739
C6	2.3602	1.5508	2.3299	2.4796	2.8170		1.3368	2.6135	3.3666	2.2579	3.2994	3.2739	3.7807	1.0815	2.1782
C7	2.3602	2.3299	1.5508	2.8170	2.4796	1.3368		2.6135	3.3666	3.2994	2.2579	3.7807	3.2739	2.1782	1.0815
H8	1.0944	2.2316	2.2316	3.3666	3.3666	2.6135	2.6135		1.8161	2.7107	2.7107	4.3428	4.3428	3.4447	3.4447
H9	1.0944	2.2316	2.2316	2.6135	2.6135	3.3666	3.3666	1.8161		2.7107	2.7107	3.4447	3.4447	4.3428	4.3428
H10	2.2893	1.0888	3.3133	2.2579	3.2994	2.2579	3.2994	2.7107	2.7107		4.3298	2.6686	4.3244	2.6686	4.3244
H11	2.2893	3.3133	1.0888	3.2994	2.2579	3.2994	2.2579	2.7107	2.7107	4.3298		4.3244	2.6686	4.3244	2.6686
H12	3.3522	2.3386	3.3937	1.0815	2.1782	3.2739	3.7807	4.3428	3.4447	2.6686	4.3244		2.6743	3.8508	4.6884
H13	3.3522	3.3937	2.3386	2.1782	1.0815	3.7807	3.2739	4.3428	3.4447	4.3244	2.6686	2.6743		4.6884	3.8508
H14	3.3522	2.3386	3.3937	3.2739	3.7807	1.0815	2.1782	3.4447	4.3428	2.6686	4.3244	3.8508	4.6884		2.6743
H15	3.3522	3.3937	2.3386	3.7807	3.2739	2.1782	1.0815	3.4447	4.3428	4.3244	2.6686	4.6884	3.8508	2.6743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.389	C1	C2	C6	98.389
C1	C2	H10	117.940	C1	C3	C5	98.389
C1	C3	C7	98.389	C1	C3	H11	117.940
C2	C1	C3	92.361	C2	C1	H8	112.736
C2	C1	H9	112.736	C2	C4	C5	107.350
C2	C4	H12	124.378	C2	C6	C7	107.350
C2	C6	H14	124.378	C3	C1	H8	112.736
C3	C1	H9	112.736	C3	C5	C4	107.350
C3	C5	H13	124.378	C3	C7	C6	107.350
C3	C7	H15	124.378	C4	C2	C6	106.159
C4	C2	H10	116.516	C4	C5	H13	128.195
C5	C3	C7	106.159	C5	C3	H11	116.516
C5	C4	H12	128.195	C6	C2	H10	116.516
C6	C7	H15	128.195	C7	C3	H11	116.516
C7	C6	H14	128.195	H8	C1	H9	112.140

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3PW91/3-21G*

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	-0.295
2	C	-0.437
3	C	-0.437
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	C	-0.124
8	H	0.219
9	H	0.219
10	H	0.199
11	H	0.199
12	H	0.208
13	H	0.208
14	H	0.208
15	H	0.208

<r²>	153.141
(<r²>)^1/2	12.375

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)