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	hartrees
Energy at 0K	-271.477285
Energy at 298.15K	-271.486582
Nuclear repulsion energy	287.169407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3115	10.18
2	A₁	3130	3006	11.61
3	A₁	3068	2947	47.65
4	A₁	1671	1605	0.20
5	A₁	1523	1462	0.06
6	A₁	1272	1222	1.76
7	A₁	1138	1093	0.18
8	A₁	950	912	2.82
9	A₁	891	855	6.40
10	A₁	785	753	0.06
11	A₁	751	721	45.61
12	A₁	429	412	3.66
13	A₂	3216	3089	0.00
14	A₂	1311	1259	0.00
15	A₂	1280	1229	0.00
16	A₂	1143	1098	0.00
17	A₂	920	884	0.00
18	A₂	905	869	0.00
19	A₂	722	693	0.00
20	A₂	454	436	0.00
21	B₁	3241	3112	28.35
22	B₁	3124	3000	42.17
23	B₁	1630	1566	6.44
24	B₁	1251	1201	0.59
25	B₁	1097	1053	0.16
26	B₁	1048	1007	0.24
27	B₁	904	868	1.64
28	B₁	677	650	28.15
29	B₁	509	489	5.43
30	B₂	3218	3090	16.66
31	B₂	3128	3004	66.97
32	B₂	1359	1305	18.81
33	B₂	1290	1239	0.02
34	B₂	1187	1140	0.86
35	B₂	966	928	0.15
36	B₂	932	895	3.25
37	B₂	890	854	1.57
38	B₂	810	778	6.32
39	B₂	550	528	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.355
C2	0.000	1.123	0.272
C3	0.000	-1.123	0.272
C4	1.246	0.668	-0.520
C5	1.246	-0.668	-0.520
C6	-1.246	0.668	-0.520
C7	-1.246	-0.668	-0.520
H8	-0.900	0.000	1.979
H9	0.900	0.000	1.979
H10	0.000	2.160	0.612
H11	0.000	-2.160	0.612
H12	1.936	1.339	-1.019
H13	1.936	-1.339	-1.019
H14	-1.936	1.339	-1.019
H15	-1.936	-1.339	-1.019

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5602	1.5602	2.3483	2.3483	2.3483	2.3483	1.0952	1.0952	2.2843	2.2843	3.3435	3.3435	3.3435	3.3435
C2	1.5602		2.2457	1.5446	2.3208	1.5446	2.3208	2.2329	2.2329	1.0920	3.3007	2.3373	3.3876	2.3373	3.3876
C3	1.5602	2.2457		2.3208	1.5446	2.3208	1.5446	2.2329	2.2329	3.3007	1.0920	3.3876	2.3373	3.3876	2.3373
C4	2.3483	1.5446	2.3208		1.3360	2.4913	2.8269	3.3611	2.6101	2.2498	3.2915	1.0845	2.1801	3.2901	3.7949
C5	2.3483	2.3208	1.5446	1.3360		2.8269	2.4913	3.3611	2.6101	3.2915	2.2498	2.1801	1.0845	3.7949	3.2901
C6	2.3483	1.5446	2.3208	2.4913	2.8269		1.3360	2.6101	3.3611	2.2498	3.2915	3.2901	3.7949	1.0845	2.1801
C7	2.3483	2.3208	1.5446	2.8269	2.4913	1.3360		2.6101	3.3611	3.2915	2.2498	3.7949	3.2901	2.1801	1.0845
H8	1.0952	2.2329	2.2329	3.3611	3.3611	2.6101	2.6101		1.7999	2.7100	2.7100	4.3390	4.3390	3.4433	3.4433
H9	1.0952	2.2329	2.2329	2.6101	2.6101	3.3611	3.3611	1.7999		2.7100	2.7100	3.4433	3.4433	4.3390	4.3390
H10	2.2843	1.0920	3.3007	2.2498	3.2915	2.2498	3.2915	2.7100	2.7100		4.3206	2.6622	4.3192	2.6622	4.3192
H11	2.2843	3.3007	1.0920	3.2915	2.2498	3.2915	2.2498	2.7100	2.7100	4.3206		4.3192	2.6622	4.3192	2.6622
H12	3.3435	2.3373	3.3876	1.0845	2.1801	3.2901	3.7949	4.3390	3.4433	2.6622	4.3192		2.6774	3.8729	4.7083
H13	3.3435	3.3876	2.3373	2.1801	1.0845	3.7949	3.2901	4.3390	3.4433	4.3192	2.6622	2.6774		4.7083	3.8729
H14	3.3435	2.3373	3.3876	3.2901	3.7949	1.0845	2.1801	3.4433	4.3390	2.6622	4.3192	3.8729	4.7083		2.6774
H15	3.3435	3.3876	2.3373	3.7949	3.2901	2.1801	1.0845	3.4433	4.3390	4.3192	2.6622	4.7083	3.8729	2.6774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.285	C1	C2	C6	98.285
C1	C2	H10	117.846	C1	C3	C5	98.285
C1	C3	C7	98.285	C1	C3	H11	117.846
C2	C1	C3	92.058	C2	C1	H8	113.308
C2	C1	H9	113.308	C2	C4	C5	107.126
C2	C4	H12	124.576	C2	C6	C7	107.126
C2	C6	H14	124.576	C3	C1	H8	113.308
C3	C1	H9	113.308	C3	C5	C4	107.126
C3	C5	H13	124.576	C3	C7	C6	107.126
C3	C7	H15	124.576	C4	C2	C6	107.498
C4	C2	H10	116.090	C4	C5	H13	128.206
C5	C3	C7	107.498	C5	C3	H11	116.090
C5	C4	H12	128.206	C6	C2	H10	116.090
C6	C7	H15	128.206	C7	C3	H11	116.090
C7	C6	H14	128.206	H8	C1	H9	110.515

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/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	-0.243
2	C	-0.195
3	C	-0.195
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	C	-0.098
8	H	0.136
9	H	0.136
10	H	0.118
11	H	0.118
12	H	0.129
13	H	0.129
14	H	0.129
15	H	0.129

<r²>	152.838
(<r²>)^1/2	12.363

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)