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	hartrees
Energy at 0K	-271.196275
Energy at 298.15K	-271.205638
HF Energy	-271.196275
Nuclear repulsion energy	288.288195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3120	6.98
2	A₁	3153	3010	8.11
3	A₁	3081	2942	45.36
4	A₁	1675	1600	0.29
5	A₁	1495	1427	2.11
6	A₁	1270	1213	4.96
7	A₁	1133	1082	0.59
8	A₁	959	916	2.84
9	A₁	907	866	9.47
10	A₁	788	753	1.61
11	A₁	756	722	70.07
12	A₁	428	408	7.45
13	A₂	3240	3093	0.00
14	A₂	1307	1248	0.00
15	A₂	1269	1211	0.00
16	A₂	1137	1086	0.00
17	A₂	937	894	0.00
18	A₂	923	881	0.00
19	A₂	721	689	0.00
20	A₂	455	434	0.00
21	B₁	3265	3118	16.32
22	B₁	3148	3005	32.93
23	B₁	1631	1557	13.73
24	B₁	1244	1188	2.76
25	B₁	1086	1037	1.16
26	B₁	1038	991	0.46
27	B₁	928	886	1.61
28	B₁	682	651	44.10
29	B₁	507	484	9.18
30	B₂	3241	3095	10.51
31	B₂	3151	3009	57.62
32	B₂	1350	1289	28.13
33	B₂	1280	1222	0.09
34	B₂	1189	1136	1.01
35	B₂	981	937	0.42
36	B₂	945	902	3.18
37	B₂	899	858	2.57
38	B₂	822	785	8.95
39	B₂	551	526	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.347
C2	0.000	1.118	0.272
C3	0.000	-1.118	0.272
C4	1.238	0.668	-0.518
C5	1.238	-0.668	-0.518
C6	-1.238	0.668	-0.518
C7	-1.238	-0.668	-0.518
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	1.926	1.337	-1.021
H13	1.926	-1.337	-1.021
H14	-1.926	1.337	-1.021
H15	-1.926	-1.337	-1.021

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5508	1.5508	2.3360	2.3360	2.3360	2.3360	1.0947	1.0947	2.2752	2.2752	3.3326	3.3326	3.3326	3.3326
C2	1.5508		2.2364	1.5360	2.3125	1.5360	2.3125	2.2224	2.2224	1.0914	3.2904	2.3306	3.3783	2.3306	3.3783
C3	1.5508	2.2364		2.3125	1.5360	2.3125	1.5360	2.2224	2.2224	3.2904	1.0914	3.3783	2.3306	3.3783	2.3306
C4	2.3360	1.5360	2.3125		1.3363	2.4752	2.8129	3.3473	2.5968	2.2417	3.2837	1.0839	2.1792	3.2728	3.7796
C5	2.3360	2.3125	1.5360	1.3363		2.8129	2.4752	3.3473	2.5968	3.2837	2.2417	2.1792	1.0839	3.7796	3.2728
C6	2.3360	1.5360	2.3125	2.4752	2.8129		1.3363	2.5968	3.3473	2.2417	3.2837	3.2728	3.7796	1.0839	2.1792
C7	2.3360	2.3125	1.5360	2.8129	2.4752	1.3363		2.5968	3.3473	3.2837	2.2417	3.7796	3.2728	2.1792	1.0839
H8	1.0947	2.2224	2.2224	3.3473	3.3473	2.5968	2.5968		1.8022	2.6990	2.6990	4.3266	4.3266	3.4316	3.4316
H9	1.0947	2.2224	2.2224	2.5968	2.5968	3.3473	3.3473	1.8022		2.6990	2.6990	3.4316	3.4316	4.3266	4.3266
H10	2.2752	1.0914	3.2904	2.2417	3.2837	2.2417	3.2837	2.6990	2.6990		4.3086	2.6562	4.3104	2.6562	4.3104
H11	2.2752	3.2904	1.0914	3.2837	2.2417	3.2837	2.2417	2.6990	2.6990	4.3086		4.3104	2.6562	4.3104	2.6562
H12	3.3326	2.3306	3.3783	1.0839	2.1792	3.2728	3.7796	4.3266	3.4316	2.6562	4.3104		2.6746	3.8528	4.6901
H13	3.3326	3.3783	2.3306	2.1792	1.0839	3.7796	3.2728	4.3266	3.4316	4.3104	2.6562	2.6746		4.6901	3.8528
H14	3.3326	2.3306	3.3783	3.2728	3.7796	1.0839	2.1792	3.4316	4.3266	2.6562	4.3104	3.8528	4.6901		2.6746
H15	3.3326	3.3783	2.3306	3.7796	3.2728	2.1792	1.0839	3.4316	4.3266	4.3104	2.6562	4.6901	3.8528	2.6746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.360	C1	C2	C6	98.360
C1	C2	H10	117.833	C1	C3	C5	98.360
C1	C3	C7	98.360	C1	C3	H11	117.833
C2	C1	C3	92.282	C2	C1	H8	113.168
C2	C1	H9	113.168	C2	C4	C5	107.037
C2	C4	H12	124.740	C2	C6	C7	107.037
C2	C6	H14	124.740	C3	C1	H8	113.168
C3	C1	H9	113.168	C3	C5	C4	107.037
C3	C5	H13	124.740	C3	C7	C6	107.037
C3	C7	H15	124.740	C4	C2	C6	107.361
C4	C2	H10	116.095	C4	C5	H13	128.122
C5	C3	C7	107.361	C5	C3	H11	116.095
C5	C4	H12	128.122	C6	C2	H10	116.095
C6	C7	H15	128.122	C7	C3	H11	116.095
C7	C6	H14	128.122	H8	C1	H9	110.804

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.491
2	C	0.070
3	C	0.070
4	C	-0.221
5	C	-0.221
6	C	-0.221
7	C	-0.221
8	H	0.168
9	H	0.168
10	H	0.144
11	H	0.144
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153

<r²>	152.294
(<r²>)^1/2	12.341

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)