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	hartrees
Energy at 0K	-271.485436
Energy at 298.15K	-271.494842
Nuclear repulsion energy	288.796950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3114	7.51
2	A₁	3145	3009	9.03
3	A₁	3074	2941	45.61
4	A₁	1674	1602	0.16
5	A₁	1491	1427	1.99
6	A₁	1269	1214	4.92
7	A₁	1134	1085	0.34
8	A₁	962	920	2.81
9	A₁	907	868	9.44
10	A₁	791	757	1.29
11	A₁	760	727	60.42
12	A₁	431	412	5.54
13	A₂	3226	3086	0.00
14	A₂	1304	1248	0.00
15	A₂	1268	1213	0.00
16	A₂	1141	1091	0.00
17	A₂	944	903	0.00
18	A₂	922	882	0.00
19	A₂	726	695	0.00
20	A₂	457	437	0.00
21	B₁	3252	3111	17.92
22	B₁	3138	3002	35.55
23	B₁	1631	1561	7.24
24	B₁	1240	1186	2.82
25	B₁	1086	1039	0.73
26	B₁	1036	991	0.58
27	B₁	922	882	2.02
28	B₁	685	655	38.60
29	B₁	507	485	6.80
30	B₂	3228	3088	11.21
31	B₂	3142	3006	57.91
32	B₂	1348	1289	27.16
33	B₂	1279	1223	0.07
34	B₂	1189	1138	0.81
35	B₂	984	941	0.74
36	B₂	951	910	3.19
37	B₂	901	862	2.05
38	B₂	823	788	9.02
39	B₂	553	529	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.347
C2	0.000	1.116	0.273
C3	0.000	-1.116	0.273
C4	1.236	0.665	-0.518
C5	1.236	-0.665	-0.518
C6	-1.236	0.665	-0.518
C7	-1.236	-0.665	-0.518
H8	-0.900	0.000	1.966
H9	0.900	0.000	1.966
H10	0.000	2.150	0.614
H11	0.000	-2.150	0.614
H12	1.922	1.332	-1.021
H13	1.922	-1.332	-1.021
H14	-1.922	1.332	-1.021
H15	-1.922	-1.332	-1.021

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5491	1.5491	2.3344	2.3344	2.3344	2.3344	1.0919	1.0919	2.2719	2.2719	3.3282	3.3282	3.3282	3.3282
C2	1.5491		2.2330	1.5354	2.3081	1.5354	2.3081	2.2183	2.2183	1.0883	3.2844	2.3272	3.3713	2.3272	3.3713
C3	1.5491	2.2330		2.3081	1.5354	2.3081	1.5354	2.2183	2.2183	3.2844	1.0883	3.3713	2.3272	3.3713	2.3272
C4	2.3344	1.5354	2.3081		1.3301	2.4712	2.8064	3.3427	2.5938	2.2393	3.2763	1.0811	2.1709	3.2661	3.7698
C5	2.3344	2.3081	1.5354	1.3301		2.8064	2.4712	3.3427	2.5938	3.2763	2.2393	2.1709	1.0811	3.7698	3.2661
C6	2.3344	1.5354	2.3081	2.4712	2.8064		1.3301	2.5938	3.3427	2.2393	3.2763	3.2661	3.7698	1.0811	2.1709
C7	2.3344	2.3081	1.5354	2.8064	2.4712	1.3301		2.5938	3.3427	3.2763	2.2393	3.7698	3.2661	2.1709	1.0811
H8	1.0919	2.2183	2.2183	3.3427	3.3427	2.5938	2.5938		1.7993	2.6947	2.6947	4.3195	4.3195	3.4267	3.4267
H9	1.0919	2.2183	2.2183	2.5938	2.5938	3.3427	3.3427	1.7993		2.6947	2.6947	3.4267	3.4267	4.3195	4.3195
H10	2.2719	1.0883	3.2844	2.2393	3.2763	2.2393	3.2763	2.6947	2.6947		4.3005	2.6524	4.3004	2.6524	4.3004
H11	2.2719	3.2844	1.0883	3.2763	2.2393	3.2763	2.2393	2.6947	2.6947	4.3005		4.3004	2.6524	4.3004	2.6524
H12	3.3282	2.3272	3.3713	1.0811	2.1709	3.2661	3.7698	4.3195	3.4267	2.6524	4.3004		2.6644	3.8438	4.6770
H13	3.3282	3.3713	2.3272	2.1709	1.0811	3.7698	3.2661	4.3195	3.4267	4.3004	2.6524	2.6644		4.6770	3.8438
H14	3.3282	2.3272	3.3713	3.2661	3.7698	1.0811	2.1709	3.4267	4.3195	2.6524	4.3004	3.8438	4.6770		2.6644
H15	3.3282	3.3713	2.3272	3.7698	3.2661	2.1709	1.0811	3.4267	4.3195	4.3004	2.6524	4.6770	3.8438	2.6644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.371	C1	C2	C6	98.371
C1	C2	H10	117.895	C1	C3	C5	98.371
C1	C3	C7	98.371	C1	C3	H11	117.895
C2	C1	C3	92.231	C2	C1	H8	113.131
C2	C1	H9	113.131	C2	C4	C5	107.099
C2	C4	H12	124.692	C2	C6	C7	107.099
C2	C6	H14	124.692	C3	C1	H8	113.131
C3	C1	H9	113.131	C3	C5	C4	107.099
C3	C5	H13	124.692	C3	C7	C6	107.099
C3	C7	H15	124.692	C4	C2	C6	107.169
C4	C2	H10	116.138	C4	C5	H13	128.108
C5	C3	C7	107.169	C5	C3	H11	116.138
C5	C4	H12	128.108	C6	C2	H10	116.138
C6	C7	H15	128.108	C7	C3	H11	116.138
C7	C6	H14	128.108	H8	C1	H9	110.960

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: mPW1PW91/6-311G**

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	-0.144
2	C	-0.266
3	C	-0.266
4	C	-0.055
5	C	-0.055
6	C	-0.055
7	C	-0.055
8	H	0.132
9	H	0.132
10	H	0.116
11	H	0.116
12	H	0.100
13	H	0.100
14	H	0.100
15	H	0.100

<r²>	151.529
(<r²>)^1/2	12.310

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)