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	hartrees
Energy at 0K	-271.134728
Energy at 298.15K	-271.143854
Nuclear repulsion energy	286.117293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3153	7.20
2	A₁	3059	3041	8.63
3	A₁	2985	2967	44.85
4	A₁	1614	1605	0.28
5	A₁	1407	1399	0.95
6	A₁	1213	1206	3.00
7	A₁	1083	1077	0.39
8	A₁	927	921	1.41
9	A₁	875	870	4.85
10	A₁	760	756	1.57
11	A₁	722	718	45.52
12	A₁	415	413	3.35
13	A₂	3142	3123	0.00
14	A₂	1242	1235	0.00
15	A₂	1205	1198	0.00
16	A₂	1087	1081	0.00
17	A₂	894	889	0.00
18	A₂	873	868	0.00
19	A₂	696	692	0.00
20	A₂	438	436	0.00
21	B₁	3168	3150	17.56
22	B₁	3054	3036	35.18
23	B₁	1572	1563	8.63
24	B₁	1181	1174	2.33
25	B₁	1033	1027	0.35
26	B₁	989	983	0.09
27	B₁	892	887	1.00
28	B₁	649	646	29.01
29	B₁	486	484	5.60
30	B₂	3143	3125	10.20
31	B₂	3057	3039	55.46
32	B₂	1287	1280	19.70
33	B₂	1216	1209	0.05
34	B₂	1134	1127	0.86
35	B₂	940	934	0.00
36	B₂	896	890	1.80
37	B₂	864	859	3.40
38	B₂	792	787	7.48
39	B₂	529	525	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.356
C2	0.000	1.126	0.275
C3	0.000	-1.126	0.275
C4	1.245	0.674	-0.521
C5	1.245	-0.674	-0.521
C6	-1.245	0.674	-0.521
C7	-1.245	-0.674	-0.521
H8	-0.913	0.000	1.984
H9	0.913	0.000	1.984
H10	0.000	2.175	0.621
H11	0.000	-2.175	0.621
H12	1.941	1.352	-1.031
H13	1.941	-1.352	-1.031
H14	-1.941	1.352	-1.031
H15	-1.941	-1.352	-1.031

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5607	1.5607	2.3511	2.3511	2.3511	2.3511	1.1086	1.1086	2.2951	2.2951	3.3605	3.3605	3.3605	3.3605
C2	1.5607		2.2515	1.5455	2.3287	1.5455	2.3287	2.2412	2.2412	1.1046	3.3185	2.3505	3.4079	2.3505	3.4079
C3	1.5607	2.2515		2.3287	1.5455	2.3287	1.5455	2.2412	2.2412	3.3185	1.1046	3.4079	2.3505	3.4079	2.3505
C4	2.3511	1.5455	2.3287		1.3478	2.4905	2.8318	3.3749	2.6154	2.2602	3.3121	1.0975	2.2021	3.2975	3.8103
C5	2.3511	2.3287	1.5455	1.3478		2.8318	2.4905	3.3749	2.6154	3.3121	2.2602	2.2021	1.0975	3.8103	3.2975
C6	2.3511	1.5455	2.3287	2.4905	2.8318		1.3478	2.6154	3.3749	2.2602	3.3121	3.2975	3.8103	1.0975	2.2021
C7	2.3511	2.3287	1.5455	2.8318	2.4905	1.3478		2.6154	3.3749	3.3121	2.2602	3.8103	3.2975	2.2021	1.0975
H8	1.1086	2.2412	2.2412	3.3749	3.3749	2.6154	2.6154		1.8267	2.7238	2.7238	4.3666	4.3666	3.4605	3.4605
H9	1.1086	2.2412	2.2412	2.6154	2.6154	3.3749	3.3749	1.8267		2.7238	2.7238	3.4605	3.4605	4.3666	4.3666
H10	2.2951	1.1046	3.3185	2.2602	3.3121	2.2602	3.3121	2.7238	2.7238		4.3491	2.6788	4.3517	2.6788	4.3517
H11	2.2951	3.3185	1.1046	3.3121	2.2602	3.3121	2.2602	2.7238	2.7238	4.3491		4.3517	2.6788	4.3517	2.6788
H12	3.3605	2.3505	3.4079	1.0975	2.2021	3.2975	3.8103	4.3666	3.4605	2.6788	4.3517		2.7043	3.8826	4.7315
H13	3.3605	3.4079	2.3505	2.2021	1.0975	3.8103	3.2975	4.3666	3.4605	4.3517	2.6788	2.7043		4.7315	3.8826
H14	3.3605	2.3505	3.4079	3.2975	3.8103	1.0975	2.2021	3.4605	4.3666	2.6788	4.3517	3.8826	4.7315		2.7043
H15	3.3605	3.4079	2.3505	3.8103	3.2975	2.2021	1.0975	3.4605	4.3666	4.3517	2.6788	4.7315	3.8826	2.7043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.385	C1	C2	C6	98.385
C1	C2	H10	117.867	C1	C3	C5	98.385
C1	C3	C7	98.385	C1	C3	H11	117.867
C2	C1	C3	92.328	C2	C1	H8	113.112
C2	C1	H9	113.112	C2	C4	C5	107.001
C2	C4	H12	124.721	C2	C6	C7	107.001
C2	C6	H14	124.721	C3	C1	H8	113.112
C3	C1	H9	113.112	C3	C5	C4	107.001
C3	C5	H13	124.721	C3	C7	C6	107.001
C3	C7	H15	124.721	C4	C2	C6	107.363
C4	C2	H10	116.060	C4	C5	H13	128.172
C5	C3	C7	107.363	C5	C3	H11	116.060
C5	C4	H12	128.172	C6	C2	H10	116.060
C6	C7	H15	128.172	C7	C3	H11	116.060
C7	C6	H14	128.172	H8	C1	H9	110.951

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: PBEPBE/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	0.117
2	C	-0.081
3	C	-0.081
4	C	0.047
5	C	0.047
6	C	0.047
7	C	0.047
8	H	0.012
9	H	0.012
10	H	-0.036
11	H	-0.036
12	H	-0.024
13	H	-0.024
14	H	-0.024
15	H	-0.024

<r²>	154.063
(<r²>)^1/2	12.412

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)