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	hartrees
Energy at 0K	-269.948285
Energy at 298.15K	-269.957754
Nuclear repulsion energy	287.086927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3142	5.01
2	A₁	3195	3050	6.54
3	A₁	3108	2967	29.75
4	A₁	1669	1593	0.03
5	A₁	1525	1455	1.66
6	A₁	1276	1218	6.21
7	A₁	1159	1106	0.39
8	A₁	972	928	3.79
9	A₁	904	863	14.52
10	A₁	809	772	3.48
11	A₁	780	745	66.00
12	A₁	443	423	7.51
13	A₂	3258	3110	0.00
14	A₂	1320	1260	0.00
15	A₂	1296	1238	0.00
16	A₂	1175	1122	0.00
17	A₂	968	924	0.00
18	A₂	914	872	0.00
19	A₂	747	713	0.00
20	A₂	460	439	0.00
21	B₁	3287	3138	16.16
22	B₁	3181	3036	23.78
23	B₁	1630	1556	2.66
24	B₁	1254	1197	5.13
25	B₁	1115	1065	0.37
26	B₁	1049	1001	1.81
27	B₁	907	865	3.02
28	B₁	700	668	44.78
29	B₁	510	487	8.09
30	B₂	3260	3112	6.03
31	B₂	3191	3046	33.72
32	B₂	1365	1303	30.23
33	B₂	1314	1254	0.93
34	B₂	1196	1142	0.78
35	B₂	1006	960	1.93
36	B₂	979	935	2.36
37	B₂	907	866	0.59
38	B₂	821	784	8.43
39	B₂	558	533	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.364
C2	0.000	1.129	0.281
C3	0.000	-1.129	0.281
C4	1.238	0.667	-0.527
C5	1.238	-0.667	-0.527
C6	-1.238	0.667	-0.527
C7	-1.238	-0.667	-0.527
H8	-0.907	0.000	1.974
H9	0.907	0.000	1.974
H10	0.000	2.162	0.622
H11	0.000	-2.162	0.622
H12	1.923	1.335	-1.028
H13	1.923	-1.335	-1.028
H14	-1.923	1.335	-1.028
H15	-1.923	-1.335	-1.028

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5645	1.5645	2.3562	2.3562	2.3562	2.3562	1.0929	1.0929	2.2856	2.2856	3.3467	3.3467	3.3467	3.3467
C2	1.5645		2.2582	1.5483	2.3263	1.5483	2.3263	2.2277	2.2277	1.0872	3.3083	2.3351	3.3884	2.3351	3.3884
C3	1.5645	2.2582		2.3263	1.5483	2.3263	1.5483	2.2277	2.2277	3.3083	1.0872	3.3884	2.3351	3.3884	2.3351
C4	2.3562	1.5483	2.3263		1.3349	2.4752	2.8122	3.3611	2.6090	2.2544	3.2944	1.0799	2.1748	3.2687	3.7747
C5	2.3562	2.3263	1.5483	1.3349		2.8122	2.4752	3.3611	2.6090	3.2944	2.2544	2.1748	1.0799	3.7747	3.2687
C6	2.3562	1.5483	2.3263	2.4752	2.8122		1.3349	2.6090	3.3611	2.2544	3.2944	3.2687	3.7747	1.0799	2.1748
C7	2.3562	2.3263	1.5483	2.8122	2.4752	1.3349		2.6090	3.3611	3.2944	2.2544	3.7747	3.2687	2.1748	1.0799
H8	1.0929	2.2277	2.2277	3.3611	3.3611	2.6090	2.6090		1.8140	2.7063	2.7063	4.3359	4.3359	3.4386	3.4386
H9	1.0929	2.2277	2.2277	2.6090	2.6090	3.3611	3.3611	1.8140		2.7063	2.7063	3.4386	3.4386	4.3359	4.3359
H10	2.2856	1.0872	3.3083	2.2544	3.2944	2.2544	3.2944	2.7063	2.7063		4.3232	2.6648	4.3178	2.6648	4.3178
H11	2.2856	3.3083	1.0872	3.2944	2.2544	3.2944	2.2544	2.7063	2.7063	4.3232		4.3178	2.6648	4.3178	2.6648
H12	3.3467	2.3351	3.3884	1.0799	2.1748	3.2687	3.7747	4.3359	3.4386	2.6648	4.3178		2.6697	3.8454	4.6813
H13	3.3467	3.3884	2.3351	2.1748	1.0799	3.7747	3.2687	4.3359	3.4386	4.3178	2.6648	2.6697		4.6813	3.8454
H14	3.3467	2.3351	3.3884	3.2687	3.7747	1.0799	2.1748	3.4386	4.3359	2.6648	4.3178	3.8454	4.6813		2.6697
H15	3.3467	3.3884	2.3351	3.7747	3.2687	2.1748	1.0799	3.4386	4.3359	4.3178	2.6648	4.6813	3.8454	2.6697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.391	C1	C2	C6	98.391
C1	C2	H10	117.947	C1	C3	C5	98.391
C1	C3	C7	98.391	C1	C3	H11	117.947
C2	C1	C3	92.389	C2	C1	H8	112.718
C2	C1	H9	112.718	C2	C4	C5	107.348
C2	C4	H12	124.405	C2	C6	C7	107.348
C2	C6	H14	124.405	C3	C1	H8	112.718
C3	C1	H9	112.718	C3	C5	C4	107.348
C3	C5	H13	124.405	C3	C7	C6	107.348
C3	C7	H15	124.405	C4	C2	C6	106.136
C4	C2	H10	116.521	C4	C5	H13	128.172
C5	C3	C7	106.136	C5	C3	H11	116.521
C5	C4	H12	128.172	C6	C2	H10	116.521
C6	C7	H15	128.172	C7	C3	H11	116.521
C7	C6	H14	128.172	H8	C1	H9	112.178

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: mPW1PW91/3-21G

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	-0.300
2	C	-0.448
3	C	-0.448
4	C	-0.128
5	C	-0.128
6	C	-0.128
7	C	-0.128
8	H	0.223
9	H	0.223
10	H	0.204
11	H	0.204
12	H	0.213
13	H	0.213
14	H	0.213
15	H	0.213

<r²>	152.727
(<r²>)^1/2	12.358

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)