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	hartrees
Energy at 0K	-42.883846
Energy at 298.15K	-42.893714
Nuclear repulsion energy	147.174794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3386	3090	13.88
2	A₁	3271	2985	20.23
3	A₁	3193	2914	61.45
4	A₁	1753	1600	0.83
5	A₁	1637	1494	1.09
6	A₁	1372	1252	1.96
7	A₁	1224	1117	0.75
8	A₁	1011	923	13.70
9	A₁	953	870	33.19
10	A₁	850	776	21.79
11	A₁	835	762	55.41
12	A₁	464	423	8.78
13	A₂	3348	3055	0.00
14	A₂	1422	1298	0.00
15	A₂	1387	1266	0.00
16	A₂	1229	1121	0.00
17	A₂	1063	970	0.00
18	A₂	982	896	0.00
19	A₂	778	710	0.00
20	A₂	486	443	0.00
21	B₁	3382	3086	36.95
22	B₁	3267	2981	56.26
23	B₁	1708	1559	12.08
24	B₁	1361	1242	1.00
25	B₁	1184	1080	2.95
26	B₁	1133	1034	1.91
27	B₁	979	893	5.53
28	B₁	779	711	54.61
29	B₁	553	505	7.81
30	B₂	3350	3057	23.45
31	B₂	3265	2979	101.37
32	B₂	1464	1336	29.32
33	B₂	1403	1280	0.02
34	B₂	1299	1185	0.27
35	B₂	1088	992	4.98
36	B₂	1033	942	1.05
37	B₂	960	876	0.12
38	B₂	861	785	11.19
39	B₂	604	551	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.365
C2	0.000	1.128	0.273
C3	0.000	-1.128	0.273
C4	1.251	0.669	-0.525
C5	1.251	-0.669	-0.525
C6	-1.251	0.669	-0.525
C7	-1.251	-0.669	-0.525
H8	-0.891	0.000	1.982
H9	0.891	0.000	1.982
H10	0.000	2.156	0.603
H11	0.000	-2.156	0.603
H12	1.943	1.332	-1.008
H13	1.943	-1.332	-1.008
H14	-1.943	1.332	-1.008
H15	-1.943	-1.332	-1.008

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5698	1.5698	2.3633	2.3633	2.3633	2.3633	1.0836	1.0836	2.2867	2.2867	3.3438	3.3438	3.3438	3.3438
C2	1.5698		2.2550	1.5528	2.3303	1.5528	2.3303	2.2329	2.2329	1.0799	3.2999	2.3363	3.3861	2.3363	3.3861
C3	1.5698	2.2550		2.3303	1.5528	2.3303	1.5528	2.2329	2.2329	3.2999	1.0799	3.3861	2.3363	3.3861	2.3363
C4	2.3633	1.5528	2.3303		1.3388	2.5019	2.8376	3.3645	2.6195	2.2463	3.2891	1.0731	2.1721	3.2979	3.8003
C5	2.3633	2.3303	1.5528	1.3388		2.8376	2.5019	3.3645	2.6195	3.2891	2.2463	2.1721	1.0731	3.8003	3.2979
C6	2.3633	1.5528	2.3303	2.5019	2.8376		1.3388	2.6195	3.3645	2.2463	3.2891	3.2979	3.8003	1.0731	2.1721
C7	2.3633	2.3303	1.5528	2.8376	2.5019	1.3388		2.6195	3.3645	3.2891	2.2463	3.8003	3.2979	2.1721	1.0731
H8	1.0836	2.2329	2.2329	3.3645	3.3645	2.6195	2.6195		1.7818	2.7100	2.7100	4.3295	4.3295	3.4379	3.4379
H9	1.0836	2.2329	2.2329	2.6195	2.6195	3.3645	3.3645	1.7818		2.7100	2.7100	3.4379	3.4379	4.3295	4.3295
H10	2.2867	1.0799	3.2999	2.2463	3.2891	2.2463	3.2891	2.7100	2.7100		4.3117	2.6549	4.3052	2.6549	4.3052
H11	2.2867	3.2999	1.0799	3.2891	2.2463	3.2891	2.2463	2.7100	2.7100	4.3117		4.3052	2.6549	4.3052	2.6549
H12	3.3438	2.3363	3.3861	1.0731	2.1721	3.2979	3.8003	4.3295	3.4379	2.6549	4.3052		2.6640	3.8868	4.7121
H13	3.3438	3.3861	2.3363	2.1721	1.0731	3.8003	3.2979	4.3295	3.4379	4.3052	2.6549	2.6640		4.7121	3.8868
H14	3.3438	2.3363	3.3861	3.2979	3.8003	1.0731	2.1721	3.4379	4.3295	2.6549	4.3052	3.8868	4.7121		2.6640
H15	3.3438	3.3861	2.3363	3.8003	3.2979	2.1721	1.0731	3.4379	4.3295	4.3052	2.6549	4.7121	3.8868	2.6640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.370	C1	C2	C6	98.370
C1	C2	H10	118.129	C1	C3	C5	98.370
C1	C3	C7	98.370	C1	C3	H11	118.129
C2	C1	C3	91.818	C2	C1	H8	113.331
C2	C1	H9	113.331	C2	C4	C5	107.160
C2	C4	H12	124.663	C2	C6	C7	107.160
C2	C6	H14	124.663	C3	C1	H8	113.331
C3	C1	H9	113.331	C3	C5	C4	107.160
C3	C5	H13	124.663	C3	C7	C6	107.160
C3	C7	H15	124.663	C4	C2	C6	107.339
C4	C2	H10	115.965	C4	C5	H13	128.133
C5	C3	C7	107.339	C5	C3	H11	115.965
C5	C4	H12	128.133	C6	C2	H10	115.965
C6	C7	H15	128.133	C7	C3	H11	115.965
C7	C6	H14	128.133	H8	C1	H9	110.612

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: HF/CEP-121G

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	-0.375
2	C	-0.171
3	C	-0.171
4	C	-0.181
5	C	-0.181
6	C	-0.181
7	C	-0.181
8	H	0.153
9	H	0.153
10	H	0.169
11	H	0.169
12	H	0.199
13	H	0.199
14	H	0.199
15	H	0.199

<r²>	126.862
(<r²>)^1/2	11.263

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)