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	hartrees
Energy at 0K	-271.433298
Energy at 298.15K	-271.442635
Nuclear repulsion energy	285.083686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3141	10.32
2	A₁	3158	3036	14.11
3	A₁	3078	2959	53.75
4	A₁	1635	1572	0.46
5	A₁	1514	1456	3.75
6	A₁	1260	1211	4.95
7	A₁	1130	1087	0.99
8	A₁	954	917	4.59
9	A₁	888	853	21.08
10	A₁	788	757	0.89
11	A₁	764	735	79.04
12	A₁	428	412	9.95
13	A₂	3230	3105	0.00
14	A₂	1294	1244	0.00
15	A₂	1274	1224	0.00
16	A₂	1134	1090	0.00
17	A₂	949	912	0.00
18	A₂	917	882	0.00
19	A₂	722	694	0.00
20	A₂	453	436	0.00
21	B₁	3262	3136	29.64
22	B₁	3153	3031	45.84
23	B₁	1594	1532	8.68
24	B₁	1238	1190	5.09
25	B₁	1088	1046	3.02
26	B₁	1046	1005	3.69
27	B₁	910	875	2.72
28	B₁	697	670	53.59
29	B₁	507	488	10.52
30	B₂	3232	3107	14.20
31	B₂	3151	3029	74.12
32	B₂	1345	1293	31.29
33	B₂	1296	1246	0.02
34	B₂	1181	1135	1.08
35	B₂	985	947	1.42
36	B₂	959	922	2.68
37	B₂	894	859	2.09
38	B₂	807	776	12.43
39	B₂	553	532	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.368
C2	0.000	1.134	0.275
C3	0.000	-1.134	0.275
C4	1.252	0.677	-0.526
C5	1.252	-0.677	-0.526
C6	-1.252	0.677	-0.526
C7	-1.252	-0.677	-0.526
H8	-0.901	0.000	1.990
H9	0.901	0.000	1.990
H10	0.000	2.171	0.614
H11	0.000	-2.171	0.614
H12	1.943	1.349	-1.022
H13	1.943	-1.349	-1.022
H14	-1.943	1.349	-1.022
H15	-1.943	-1.349	-1.022

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5752	1.5752	2.3689	2.3689	2.3689	2.3689	1.0954	1.0954	2.2987	2.2987	3.3624	3.3624	3.3624	3.3624
C2	1.5752		2.2683	1.5550	2.3425	1.5550	2.3425	2.2454	2.2454	1.0913	3.3229	2.3459	3.4091	2.3459	3.4091
C3	1.5752	2.2683		2.3425	1.5550	2.3425	1.5550	2.2454	2.2454	3.3229	1.0913	3.4091	2.3459	3.4091	2.3459
C4	2.3689	1.5550	2.3425		1.3532	2.5039	2.8462	3.3803	2.6290	2.2585	3.3132	1.0842	2.1968	3.3025	3.8154
C5	2.3689	2.3425	1.5550	1.3532		2.8462	2.5039	3.3803	2.6290	3.3132	2.2585	2.1968	1.0842	3.8154	3.3025
C6	2.3689	1.5550	2.3425	2.5039	2.8462		1.3532	2.6290	3.3803	2.2585	3.3132	3.3025	3.8154	1.0842	2.1968
C7	2.3689	2.3425	1.5550	2.8462	2.5039	1.3532		2.6290	3.3803	3.3132	2.2585	3.8154	3.3025	2.1968	1.0842
H8	1.0954	2.2454	2.2454	3.3803	3.3803	2.6290	2.6290		1.8029	2.7244	2.7244	4.3570	4.3570	3.4608	3.4608
H9	1.0954	2.2454	2.2454	2.6290	2.6290	3.3803	3.3803	1.8029		2.7244	2.7244	3.4608	3.4608	4.3570	4.3570
H10	2.2987	1.0913	3.3229	2.2585	3.3132	2.2585	3.3132	2.7244	2.7244		4.3429	2.6697	4.3409	2.6697	4.3409
H11	2.2987	3.3229	1.0913	3.3132	2.2585	3.3132	2.2585	2.7244	2.7244	4.3429		4.3409	2.6697	4.3409	2.6697
H12	3.3624	2.3459	3.4091	1.0842	2.1968	3.3025	3.8154	4.3570	3.4608	2.6697	4.3409		2.6976	3.8864	4.7309
H13	3.3624	3.4091	2.3459	2.1968	1.0842	3.8154	3.3025	4.3570	3.4608	4.3409	2.6697	2.6976		4.7309	3.8864
H14	3.3624	2.3459	3.4091	3.3025	3.8154	1.0842	2.1968	3.4608	4.3570	2.6697	4.3409	3.8864	4.7309		2.6976
H15	3.3624	3.4091	2.3459	3.8154	3.3025	2.1968	1.0842	3.4608	4.3570	4.3409	2.6697	4.7309	3.8864	2.6976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.365	C1	C2	C6	98.365
C1	C2	H10	117.959	C1	C3	C5	98.365
C1	C3	C7	98.365	C1	C3	H11	117.959
C2	C1	C3	92.111	C2	C1	H8	113.222
C2	C1	H9	113.222	C2	C4	C5	107.113
C2	C4	H12	124.497	C2	C6	C7	107.113
C2	C6	H14	124.497	C3	C1	H8	113.222
C3	C1	H9	113.222	C3	C5	C4	107.113
C3	C5	H13	124.497	C3	C7	C6	107.113
C3	C7	H15	124.497	C4	C2	C6	107.249
C4	C2	H10	116.081	C4	C5	H13	128.317
C5	C3	C7	107.249	C5	C3	H11	116.081
C5	C4	H12	128.317	C6	C2	H10	116.081
C6	C7	H15	128.317	C7	C3	H11	116.081
C7	C6	H14	128.317	H8	C1	H9	110.754

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B3LYP/SDD

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	-0.473
2	C	-0.245
3	C	-0.245
4	C	-0.216
5	C	-0.216
6	C	-0.216
7	C	-0.216
8	H	0.219
9	H	0.219
10	H	0.227
11	H	0.227
12	H	0.234
13	H	0.234
14	H	0.234
15	H	0.234

<r²>	154.712
(<r²>)^1/2	12.438

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)