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	hartrees
Energy at 0K	-271.441876
Energy at 298.15K	-271.451260
Nuclear repulsion energy	288.140832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3131	6.19
2	A₁	3152	3021	8.81
3	A₁	3079	2950	43.14
4	A₁	1685	1615	0.23
5	A₁	1467	1405	1.05
6	A₁	1268	1215	3.25
7	A₁	1126	1079	0.45
8	A₁	961	921	2.07
9	A₁	911	873	6.85
10	A₁	790	757	2.13
11	A₁	757	725	50.95
12	A₁	430	412	4.24
13	A₂	3237	3102	0.00
14	A₂	1304	1250	0.00
15	A₂	1256	1204	0.00
16	A₂	1130	1083	0.00
17	A₂	938	898	0.00
18	A₂	923	885	0.00
19	A₂	722	692	0.00
20	A₂	454	435	0.00
21	B₁	3264	3128	15.23
22	B₁	3149	3017	33.62
23	B₁	1641	1573	7.60
24	B₁	1238	1186	1.92
25	B₁	1075	1030	0.69
26	B₁	1028	985	0.27
27	B₁	932	894	1.55
28	B₁	682	654	31.15
29	B₁	506	484	5.54
30	B₂	3239	3104	8.65
31	B₂	3150	3018	55.79
32	B₂	1342	1286	22.85
33	B₂	1268	1215	0.00
34	B₂	1190	1141	0.73
35	B₂	980	939	0.30
36	B₂	944	905	2.95
37	B₂	901	863	2.20
38	B₂	823	789	9.07
39	B₂	551	528	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.347
C2	0.000	1.118	0.274
C3	0.000	-1.118	0.274
C4	1.237	0.668	-0.519
C5	1.237	-0.668	-0.519
C6	-1.237	0.668	-0.519
C7	-1.237	-0.668	-0.519
H8	-0.905	0.000	1.971
H9	0.905	0.000	1.971
H10	0.000	2.158	0.617
H11	0.000	-2.158	0.617
H12	1.929	1.339	-1.024
H13	1.929	-1.339	-1.024
H14	-1.929	1.339	-1.024
H15	-1.929	-1.339	-1.024

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5496	1.5496	2.3361	2.3361	2.3361	2.3361	1.0993	1.0993	2.2780	2.2780	3.3373	3.3373	3.3373	3.3373
C2	1.5496		2.2353	1.5363	2.3123	1.5363	2.3123	2.2247	2.2247	1.0956	3.2935	2.3357	3.3826	2.3357	3.3826
C3	1.5496	2.2353		2.3123	1.5363	2.3123	1.5363	2.2247	2.2247	3.2935	1.0956	3.3826	2.3357	3.3826	2.3357
C4	2.3361	1.5363	2.3123		1.3361	2.4744	2.8121	3.3516	2.5990	2.2451	3.2873	1.0886	2.1826	3.2762	3.7831
C5	2.3361	2.3123	1.5363	1.3361		2.8121	2.4744	3.3516	2.5990	3.2873	2.2451	2.1826	1.0886	3.7831	3.2762
C6	2.3361	1.5363	2.3123	2.4744	2.8121		1.3361	2.5990	3.3516	2.2451	3.2873	3.2762	3.7831	1.0886	2.1826
C7	2.3361	2.3123	1.5363	2.8121	2.4744	1.3361		2.5990	3.3516	3.2873	2.2451	3.7831	3.2762	2.1826	1.0886
H8	1.0993	2.2247	2.2247	3.3516	3.3516	2.5990	2.5990		1.8099	2.7034	2.7034	4.3355	4.3355	3.4369	3.4369
H9	1.0993	2.2247	2.2247	2.5990	2.5990	3.3516	3.3516	1.8099		2.7034	2.7034	3.4369	3.4369	4.3355	4.3355
H10	2.2780	1.0956	3.2935	2.2451	3.2873	2.2451	3.2873	2.7034	2.7034		4.3158	2.6620	4.3181	2.6620	4.3181
H11	2.2780	3.2935	1.0956	3.2873	2.2451	3.2873	2.2451	2.7034	2.7034	4.3158		4.3181	2.6620	4.3181	2.6620
H12	3.3373	2.3357	3.3826	1.0886	2.1826	3.2762	3.7831	4.3355	3.4369	2.6620	4.3181		2.6784	3.8589	4.6973
H13	3.3373	3.3826	2.3357	2.1826	1.0886	3.7831	3.2762	4.3355	3.4369	4.3181	2.6620	2.6784		4.6973	3.8589
H14	3.3373	2.3357	3.3826	3.2762	3.7831	1.0886	2.1826	3.4369	4.3355	2.6620	4.3181	3.8589	4.6973		2.6784
H15	3.3373	3.3826	2.3357	3.7831	3.2762	2.1826	1.0886	3.4369	4.3355	4.3181	2.6620	4.6973	3.8589	2.6784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.401	C1	C2	C6	98.401
C1	C2	H10	117.879	C1	C3	C5	98.401
C1	C3	C7	98.401	C1	C3	H11	117.879
C2	C1	C3	92.314	C2	C1	H8	113.155
C2	C1	H9	113.155	C2	C4	C5	107.016
C2	C4	H12	124.821	C2	C6	C7	107.016
C2	C6	H14	124.821	C3	C1	H8	113.155
C3	C1	H9	113.155	C3	C5	C4	107.016
C3	C5	H13	124.821	C3	C7	C6	107.016
C3	C7	H15	124.821	C4	C2	C6	107.278
C4	C2	H10	116.077	C4	C5	H13	128.065
C5	C3	C7	107.278	C5	C3	H11	116.077
C5	C4	H12	128.065	C6	C2	H10	116.077
C6	C7	H15	128.065	C7	C3	H11	116.077
C7	C6	H14	128.065	H8	C1	H9	110.823

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: mPW1PW91/cc-pVDZ

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	0.095
2	C	-0.110
3	C	-0.110
4	C	0.024
5	C	0.024
6	C	0.024
7	C	0.024
8	H	0.029
9	H	0.029
10	H	-0.013
11	H	-0.013
12	H	-0.001
13	H	-0.001
14	H	-0.001
15	H	-0.001

<r²>	152.073
(<r²>)^1/2	12.332

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)