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	hartrees
Energy at 0K	-271.382345
Energy at 298.15K	-271.391524
HF Energy	-271.382345
Nuclear repulsion energy	287.226845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3131	10.41
2	A₁	3066	3026	10.22
3	A₁	2994	2955	55.50
4	A₁	1602	1581	0.62
5	A₁	1461	1442	1.56
6	A₁	1221	1205	3.74
7	A₁	1105	1090	0.22
8	A₁	929	917	2.53
9	A₁	858	846	8.68
10	A₁	770	760	0.11
11	A₁	726	716	56.29
12	A₁	417	411	6.57
13	A₂	3145	3104	0.00
14	A₂	1254	1237	0.00
15	A₂	1235	1219	0.00
16	A₂	1106	1091	0.00
17	A₂	898	887	0.00
18	A₂	873	862	0.00
19	A₂	713	704	0.00
20	A₂	445	439	0.00
21	B₁	3170	3129	23.79
22	B₁	3055	3015	40.52
23	B₁	1561	1541	16.10
24	B₁	1195	1179	2.90
25	B₁	1060	1047	0.21
26	B₁	1013	1000	0.51
27	B₁	868	856	1.79
28	B₁	651	643	36.47
29	B₁	492	486	8.85
30	B₂	3146	3106	18.87
31	B₂	3064	3024	70.25
32	B₂	1308	1291	23.65
33	B₂	1245	1229	0.07
34	B₂	1137	1123	1.31
35	B₂	941	928	0.08
36	B₂	915	903	3.32
37	B₂	864	852	2.38
38	B₂	789	779	6.56
39	B₂	535	528	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.358
C2	0.000	1.124	0.274
C3	0.000	-1.124	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	1.977
H9	0.902	0.000	1.977
H10	0.000	2.160	0.613
H11	0.000	-2.160	0.613
H12	1.928	1.340	-1.025
H13	1.928	-1.340	-1.025
H14	-1.928	1.340	-1.025
H15	-1.928	-1.340	-1.025

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5611	1.5611	2.3499	2.3499	2.3499	2.3499	1.0940	1.0940	2.2849	2.2849	3.3449	3.3449	3.3449	3.3449
C2	1.5611		2.2475	1.5442	2.3214	1.5442	2.3214	2.2308	2.2308	1.0904	3.3013	2.3344	3.3874	2.3344	3.3874
C3	1.5611	2.2475		2.3214	1.5442	2.3214	1.5442	2.2308	2.2308	3.3013	1.0904	3.3874	2.3344	3.3874	2.3344
C4	2.3499	1.5442	2.3214		1.3369	2.4856	2.8223	3.3598	2.6088	2.2487	3.2912	1.0835	2.1813	3.2796	3.7868
C5	2.3499	2.3214	1.5442	1.3369		2.8223	2.4856	3.3598	2.6088	3.2912	2.2487	2.1813	1.0835	3.7868	3.2796
C6	2.3499	1.5442	2.3214	2.4856	2.8223		1.3369	2.6088	3.3598	2.2487	3.2912	3.2796	3.7868	1.0835	2.1813
C7	2.3499	2.3214	1.5442	2.8223	2.4856	1.3369		2.6088	3.3598	3.2912	2.2487	3.7868	3.2796	2.1813	1.0835
H8	1.0940	2.2308	2.2308	3.3598	3.3598	2.6088	2.6088		1.8035	2.7093	2.7093	4.3375	4.3375	3.4440	3.4440
H9	1.0940	2.2308	2.2308	2.6088	2.6088	3.3598	3.3598	1.8035		2.7093	2.7093	3.4440	3.4440	4.3375	4.3375
H10	2.2849	1.0904	3.3013	2.2487	3.2912	2.2487	3.2912	2.7093	2.7093		4.3203	2.6589	4.3188	2.6589	4.3188
H11	2.2849	3.3013	1.0904	3.2912	2.2487	3.2912	2.2487	2.7093	2.7093	4.3203		4.3188	2.6589	4.3188	2.6589
H12	3.3449	2.3344	3.3874	1.0835	2.1813	3.2796	3.7868	4.3375	3.4440	2.6589	4.3188		2.6809	3.8550	4.6955
H13	3.3449	3.3874	2.3344	2.1813	1.0835	3.7868	3.2796	4.3375	3.4440	4.3188	2.6589	2.6809		4.6955	3.8550
H14	3.3449	2.3344	3.3874	3.2796	3.7868	1.0835	2.1813	3.4440	4.3375	2.6589	4.3188	3.8550	4.6955		2.6809
H15	3.3449	3.3874	2.3344	3.7868	3.2796	2.1813	1.0835	3.4440	4.3375	4.3188	2.6589	4.6955	3.8550	2.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.375	C1	C2	C6	98.375
C1	C2	H10	117.471	C1	C3	C5	98.375
C1	C3	C7	98.375	C1	C3	H11	117.471
C2	C1	C3	91.296	C2	C1	H8	113.357
C2	C1	H9	113.357	C2	C4	C5	107.017
C2	C4	H12	124.048	C2	C6	C7	107.017
C2	C6	H14	124.048	C3	C1	H8	113.357
C3	C1	H9	113.357	C3	C5	C4	107.017
C3	C5	H13	124.048	C3	C7	C6	107.017
C3	C7	H15	124.048	C4	C2	C6	108.250
C4	C2	H10	115.877	C4	C5	H13	128.868
C5	C3	C7	108.250	C5	C3	H11	115.877
C5	C4	H12	128.868	C6	C2	H10	115.877
C6	C7	H15	128.868	C7	C3	H11	115.877
C7	C6	H14	128.868	H8	C1	H9	110.900

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.115
2	C	-0.303
3	C	-0.303
4	C	-0.013
5	C	-0.013
6	C	-0.013
7	C	-0.013
8	H	0.103
9	H	0.103
10	H	0.054
11	H	0.054
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114

<r²>	153.379
(<r²>)^1/2	12.385

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)