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	hartrees
Energy at 0K	-271.354345
Energy at 298.15K	-271.363694
HF Energy	-271.354345
Nuclear repulsion energy	288.124881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3092	5.53
2	A₁	3173	3005	8.42
3	A₁	3117	2951	35.89
4	A₁	1698	1608	0.18
5	A₁	1524	1443	0.20
6	A₁	1280	1212	2.61
7	A₁	1139	1079	0.13
8	A₁	962	911	2.99
9	A₁	907	859	6.41
10	A₁	793	751	1.49
11	A₁	757	717	49.36
12	A₁	428	405	4.97
13	A₂	3238	3066	0.00
14	A₂	1322	1252	0.00
15	A₂	1274	1206	0.00
16	A₂	1148	1087	0.00
17	A₂	941	892	0.00
18	A₂	924	875	0.00
19	A₂	722	684	0.00
20	A₂	454	430	0.00
21	B₁	3263	3090	15.94
22	B₁	3179	3010	31.21
23	B₁	1655	1567	5.31
24	B₁	1254	1188	1.03
25	B₁	1095	1037	0.47
26	B₁	1048	993	0.22
27	B₁	929	880	1.24
28	B₁	680	644	31.58
29	B₁	514	487	6.62
30	B₂	3240	3068	7.40
31	B₂	3171	3003	49.24
32	B₂	1363	1290	21.22
33	B₂	1290	1221	0.03
34	B₂	1199	1135	0.57
35	B₂	983	931	0.81
36	B₂	948	897	2.68
37	B₂	899	851	1.62
38	B₂	823	780	7.50
39	B₂	554	524	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.350
C2	0.000	1.119	0.273
C3	0.000	-1.119	0.273
C4	1.240	0.666	-0.520
C5	1.240	-0.666	-0.520
C6	-1.240	0.666	-0.520
C7	-1.240	-0.666	-0.520
H8	-0.901	0.000	1.969
H9	0.901	0.000	1.969
H10	0.000	2.154	0.615
H11	0.000	-2.154	0.615
H12	1.929	1.336	-1.019
H13	1.929	-1.336	-1.019
H14	-1.929	1.336	-1.019
H15	-1.929	-1.336	-1.019

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5524	1.5524	2.3400	2.3400	2.3400	2.3400	1.0934	1.0934	2.2756	2.2756	3.3346	3.3346	3.3346	3.3346
C2	1.5524		2.2372	1.5397	2.3132	1.5397	2.3132	2.2225	2.2225	1.0903	3.2903	2.3324	3.3790	2.3324	3.3790
C3	1.5524	2.2372		2.3132	1.5397	2.3132	1.5397	2.2225	2.2225	3.2903	1.0903	3.3790	2.3324	3.3790	2.3324
C4	2.3400	1.5397	2.3132		1.3321	2.4796	2.8148	3.3499	2.5988	2.2448	3.2829	1.0834	2.1756	3.2773	3.7815
C5	2.3400	2.3132	1.5397	1.3321		2.8148	2.4796	3.3499	2.5988	3.2829	2.2448	2.1756	1.0834	3.7815	3.2773
C6	2.3400	1.5397	2.3132	2.4796	2.8148		1.3321	2.5988	3.3499	2.2448	3.2829	3.2773	3.7815	1.0834	2.1756
C7	2.3400	2.3132	1.5397	2.8148	2.4796	1.3321		2.5988	3.3499	3.2829	2.2448	3.7815	3.2773	2.1756	1.0834
H8	1.0934	2.2225	2.2225	3.3499	3.3499	2.5988	2.5988		1.8020	2.6989	2.6989	4.3275	4.3275	3.4314	3.4314
H9	1.0934	2.2225	2.2225	2.5988	2.5988	3.3499	3.3499	1.8020		2.6989	2.6989	3.4314	3.4314	4.3275	4.3275
H10	2.2756	1.0903	3.2903	2.2448	3.2829	2.2448	3.2829	2.6989	2.6989		4.3078	2.6577	4.3097	2.6577	4.3097
H11	2.2756	3.2903	1.0903	3.2829	2.2448	3.2829	2.2448	2.6989	2.6989	4.3078		4.3097	2.6577	4.3097	2.6577
H12	3.3346	2.3324	3.3790	1.0834	2.1756	3.2773	3.7815	4.3275	3.4314	2.6577	4.3097		2.6719	3.8583	4.6931
H13	3.3346	3.3790	2.3324	2.1756	1.0834	3.7815	3.2773	4.3275	3.4314	4.3097	2.6577	2.6719		4.6931	3.8583
H14	3.3346	2.3324	3.3790	3.2773	3.7815	1.0834	2.1756	3.4314	4.3275	2.6577	4.3097	3.8583	4.6931		2.6719
H15	3.3346	3.3790	2.3324	3.7815	3.2773	2.1756	1.0834	3.4314	4.3275	4.3097	2.6577	4.6931	3.8583	2.6719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.358	C1	C2	C6	98.358
C1	C2	H10	117.816	C1	C3	C5	98.358
C1	C3	C7	98.358	C1	C3	H11	117.816
C2	C1	C3	92.200	C2	C1	H8	113.133
C2	C1	H9	113.133	C2	C4	C5	107.092
C2	C4	H12	124.623	C2	C6	C7	107.092
C2	C6	H14	124.623	C3	C1	H8	113.133
C3	C1	H9	113.133	C3	C5	C4	107.092
C3	C5	H13	124.623	C3	C7	C6	107.092
C3	C7	H15	124.623	C4	C2	C6	107.259
C4	C2	H10	116.146	C4	C5	H13	128.196
C5	C3	C7	107.259	C5	C3	H11	116.146
C5	C4	H12	128.196	C6	C2	H10	116.146
C6	C7	H15	128.196	C7	C3	H11	116.146
C7	C6	H14	128.196	H8	C1	H9	110.975

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: M06-2X/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	-0.256
2	C	-0.260
3	C	-0.260
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	C	-0.124
8	H	0.157
9	H	0.157
10	H	0.155
11	H	0.155
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)