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	hartrees
Energy at 0K	-271.350550
Energy at 298.15K	-271.359866
Nuclear repulsion energy	288.884653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3100	8.73
2	A₁	3154	2994	10.18
3	A₁	3088	2932	43.83
4	A₁	1692	1606	0.17
5	A₁	1506	1429	0.29
6	A₁	1278	1213	2.99
7	A₁	1137	1080	0.23
8	A₁	961	912	2.24
9	A₁	913	867	5.85
10	A₁	785	746	3.83
11	A₁	756	718	48.15
12	A₁	428	406	3.61
13	A₂	3237	3073	0.00
14	A₂	1317	1250	0.00
15	A₂	1273	1209	0.00
16	A₂	1145	1087	0.00
17	A₂	937	889	0.00
18	A₂	917	871	0.00
19	A₂	716	680	0.00
20	A₂	449	426	0.00
21	B₁	3263	3097	24.41
22	B₁	3151	2991	36.97
23	B₁	1649	1566	6.34
24	B₁	1252	1189	1.39
25	B₁	1090	1035	0.29
26	B₁	1037	985	0.33
27	B₁	933	885	1.07
28	B₁	682	647	32.02
29	B₁	500	475	5.27
30	B₂	3239	3075	13.93
31	B₂	3152	2993	58.06
32	B₂	1358	1289	21.13
33	B₂	1285	1220	0.00
34	B₂	1194	1133	0.71
35	B₂	984	934	0.20
36	B₂	937	889	3.18
37	B₂	896	851	2.26
38	B₂	824	782	7.31
39	B₂	548	520	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.343
C2	0.000	1.115	0.272
C3	0.000	-1.115	0.272
C4	1.236	0.666	-0.517
C5	1.236	-0.666	-0.517
C6	-1.236	0.666	-0.517
C7	-1.236	-0.666	-0.517
H8	-0.900	0.000	1.964
H9	0.900	0.000	1.964
H10	0.000	2.150	0.616
H11	0.000	-2.150	0.616
H12	1.923	1.336	-1.019
H13	1.923	-1.336	-1.019
H14	-1.923	1.336	-1.019
H15	-1.923	-1.336	-1.019

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5460	1.5460	2.3302	2.3302	2.3302	2.3302	1.0939	1.0939	2.2691	2.2691	3.3260	3.3260	3.3260	3.3260
C2	1.5460		2.2302	1.5334	2.3071	1.5334	2.3071	2.2175	2.2175	1.0904	3.2828	2.3268	3.3725	2.3268	3.3725
C3	1.5460	2.2302		2.3071	1.5334	2.3071	1.5334	2.2175	2.2175	3.2828	1.0904	3.3725	2.3268	3.3725	2.3268
C4	2.3302	1.5334	2.3071		1.3323	2.4721	2.8083	3.3410	2.5906	2.2388	3.2772	1.0832	2.1756	3.2683	3.7738
C5	2.3302	2.3071	1.5334	1.3323		2.8083	2.4721	3.3410	2.5906	3.2772	2.2388	2.1756	1.0832	3.7738	3.2683
C6	2.3302	1.5334	2.3071	2.4721	2.8083		1.3323	2.5906	3.3410	2.2388	3.2772	3.2683	3.7738	1.0832	2.1756
C7	2.3302	2.3071	1.5334	2.8083	2.4721	1.3323		2.5906	3.3410	3.2772	2.2388	3.7738	3.2683	2.1756	1.0832
H8	1.0939	2.2175	2.2175	3.3410	3.3410	2.5906	2.5906		1.8007	2.6923	2.6923	4.3193	4.3193	3.4251	3.4251
H9	1.0939	2.2175	2.2175	2.5906	2.5906	3.3410	3.3410	1.8007		2.6923	2.6923	3.4251	3.4251	4.3193	4.3193
H10	2.2691	1.0904	3.2828	2.2388	3.2772	2.2388	3.2772	2.6923	2.6923		4.2993	2.6523	4.3039	2.6523	4.3039
H11	2.2691	3.2828	1.0904	3.2772	2.2388	3.2772	2.2388	2.6923	2.6923	4.2993		4.3039	2.6523	4.3039	2.6523
H12	3.3260	2.3268	3.3725	1.0832	2.1756	3.2683	3.7738	4.3193	3.4251	2.6523	4.3039		2.6722	3.8462	4.6834
H13	3.3260	3.3725	2.3268	2.1756	1.0832	3.7738	3.2683	4.3193	3.4251	4.3039	2.6523	2.6722		4.6834	3.8462
H14	3.3260	2.3268	3.3725	3.2683	3.7738	1.0832	2.1756	3.4251	4.3193	2.6523	4.3039	3.8462	4.6834		2.6722
H15	3.3260	3.3725	2.3268	3.7738	3.2683	2.1756	1.0832	3.4251	4.3193	4.3039	2.6523	4.6834	3.8462	2.6722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.343	C1	C2	C6	98.343
C1	C2	H10	117.750	C1	C3	C5	98.343
C1	C3	C7	98.343	C1	C3	H11	117.750
C2	C1	C3	92.316	C2	C1	H8	113.166
C2	C1	H9	113.166	C2	C4	C5	107.023
C2	C4	H12	124.665	C2	C6	C7	107.023
C2	C6	H14	124.665	C3	C1	H8	113.166
C3	C1	H9	113.166	C3	C5	C4	107.023
C3	C5	H13	124.665	C3	C7	C6	107.023
C3	C7	H15	124.665	C4	C2	C6	107.429
C4	C2	H10	116.116	C4	C5	H13	128.206
C5	C3	C7	107.429	C5	C3	H11	116.116
C5	C4	H12	128.206	C6	C2	H10	116.116
C6	C7	H15	128.206	C7	C3	H11	116.116
C7	C6	H14	128.206	H8	C1	H9	110.785

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: B1B95/6-31G*

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	-0.276
2	C	-0.256
3	C	-0.256
4	C	-0.110
5	C	-0.110
6	C	-0.110
7	C	-0.110
8	H	0.161
9	H	0.161
10	H	0.148
11	H	0.148
12	H	0.152
13	H	0.152
14	H	0.152
15	H	0.152

<r²>	151.063
(<r²>)^1/2	12.291

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)