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	hartrees
Energy at 0K	-271.387518
Energy at 298.15K	-271.396708
HF Energy	-271.387518
Nuclear repulsion energy	287.338662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3133	11.18
2	A₁	3074	3031	10.89
3	A₁	3002	2960	56.23
4	A₁	1607	1585	0.39
5	A₁	1461	1440	1.24
6	A₁	1223	1206	3.45
7	A₁	1105	1089	0.21
8	A₁	928	915	2.42
9	A₁	858	846	8.07
10	A₁	770	760	0.10
11	A₁	724	714	51.24
12	A₁	417	411	5.52
13	A₂	3150	3106	0.00
14	A₂	1255	1238	0.00
15	A₂	1237	1219	0.00
16	A₂	1108	1093	0.00
17	A₂	895	883	0.00
18	A₂	871	859	0.00
19	A₂	714	704	0.00
20	A₂	446	439	0.00
21	B₁	3175	3131	25.95
22	B₁	3063	3020	42.38
23	B₁	1567	1545	11.20
24	B₁	1197	1180	2.57
25	B₁	1060	1045	0.20
26	B₁	1014	1000	0.30
27	B₁	867	855	1.81
28	B₁	650	641	32.73
29	B₁	492	485	7.70
30	B₂	3152	3108	19.26
31	B₂	3072	3029	70.42
32	B₂	1310	1291	22.91
33	B₂	1247	1230	0.01
34	B₂	1140	1124	1.13
35	B₂	940	927	0.03
36	B₂	913	900	3.12
37	B₂	864	851	2.34
38	B₂	789	778	6.72
39	B₂	536	528	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.356
C2	0.000	1.123	0.274
C3	0.000	-1.123	0.274
C4	1.243	0.668	-0.521
C5	1.243	-0.668	-0.521
C6	-1.243	0.668	-0.521
C7	-1.243	-0.668	-0.521
H8	-0.902	0.000	1.975
H9	0.902	0.000	1.975
H10	0.000	2.159	0.613
H11	0.000	-2.159	0.613
H12	1.928	1.339	-1.024
H13	1.928	-1.339	-1.024
H14	-1.928	1.339	-1.024
H15	-1.928	-1.339	-1.024

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5598	1.5598	2.3486	2.3486	2.3486	2.3486	1.0937	1.0937	2.2831	2.2831	3.3435	3.3435	3.3435	3.3435
C2	1.5598		2.2460	1.5439	2.3205	1.5439	2.3205	2.2292	2.2292	1.0900	3.2993	2.3344	3.3862	2.3344	3.3862
C3	1.5598	2.2460		2.3205	1.5439	2.3205	1.5439	2.2292	2.2292	3.2993	1.0900	3.3862	2.3344	3.3862	2.3344
C4	2.3486	1.5439	2.3205		1.3362	2.4859	2.8222	3.3582	2.6066	2.2481	3.2898	1.0832	2.1801	3.2800	3.7866
C5	2.3486	2.3205	1.5439	1.3362		2.8222	2.4859	3.3582	2.6066	3.2898	2.2481	2.1801	1.0832	3.7866	3.2800
C6	2.3486	1.5439	2.3205	2.4859	2.8222		1.3362	2.6066	3.3582	2.2481	3.2898	3.2800	3.7866	1.0832	2.1801
C7	2.3486	2.3205	1.5439	2.8222	2.4859	1.3362		2.6066	3.3582	3.2898	2.2481	3.7866	3.2800	2.1801	1.0832
H8	1.0937	2.2292	2.2292	3.3582	3.3582	2.6066	2.6066		1.8035	2.7071	2.7071	4.3358	4.3358	3.4417	3.4417
H9	1.0937	2.2292	2.2292	2.6066	2.6066	3.3582	3.3582	1.8035		2.7071	2.7071	3.4417	3.4417	4.3358	4.3358
H10	2.2831	1.0900	3.2993	2.2481	3.2898	2.2481	3.2898	2.7071	2.7071		4.3176	2.6590	4.3171	2.6590	4.3171
H11	2.2831	3.2993	1.0900	3.2898	2.2481	3.2898	2.2481	2.7071	2.7071	4.3176		4.3171	2.6590	4.3171	2.6590
H12	3.3435	2.3344	3.3862	1.0832	2.1801	3.2800	3.7866	4.3358	3.4417	2.6590	4.3171		2.6789	3.8559	4.6952
H13	3.3435	3.3862	2.3344	2.1801	1.0832	3.7866	3.2800	4.3358	3.4417	4.3171	2.6590	2.6789		4.6952	3.8559
H14	3.3435	2.3344	3.3862	3.2800	3.7866	1.0832	2.1801	3.4417	4.3358	2.6590	4.3171	3.8559	4.6952		2.6789
H15	3.3435	3.3862	2.3344	3.7866	3.2800	2.1801	1.0832	3.4417	4.3358	4.3171	2.6590	4.6952	3.8559	2.6789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.365	C1	C2	C6	98.365
C1	C2	H10	117.455	C1	C3	C5	98.365
C1	C3	C7	98.365	C1	C3	H11	117.455
C2	C1	C3	91.302	C2	C1	H8	113.345
C2	C1	H9	113.345	C2	C4	C5	107.010
C2	C4	H12	124.070	C2	C6	C7	107.010
C2	C6	H14	124.070	C3	C1	H8	113.345
C3	C1	H9	113.345	C3	C5	C4	107.010
C3	C5	H13	124.070	C3	C7	C6	107.010
C3	C7	H15	124.070	C4	C2	C6	108.300
C4	C2	H10	115.871	C4	C5	H13	128.856
C5	C3	C7	108.300	C5	C3	H11	115.871
C5	C4	H12	128.856	C6	C2	H10	115.871
C6	C7	H15	128.856	C7	C3	H11	115.871
C7	C6	H14	128.856	H8	C1	H9	110.935

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B97D3/cc-pVTZ

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	-0.104
2	C	0.067
3	C	0.067
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	C	-0.156
8	H	0.060
9	H	0.060
10	H	0.044
11	H	0.044
12	H	0.097
13	H	0.097
14	H	0.097
15	H	0.097

<r²>	153.096
(<r²>)^1/2	12.373

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)