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	hartrees
Energy at 0K	-271.433207
Energy at 298.15K	-271.442587
Nuclear repulsion energy	288.485433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3117	7.43
2	A₁	3160	3007	9.30
3	A₁	3090	2941	44.50
4	A₁	1692	1610	0.17
5	A₁	1504	1431	0.44
6	A₁	1279	1217	3.04
7	A₁	1141	1086	0.24
8	A₁	963	917	2.79
9	A₁	912	868	6.71
10	A₁	791	753	1.64
11	A₁	760	723	51.53
12	A₁	432	411	4.00
13	A₂	3247	3090	0.00
14	A₂	1318	1254	0.00
15	A₂	1277	1215	0.00
16	A₂	1146	1090	0.00
17	A₂	939	893	0.00
18	A₂	924	879	0.00
19	A₂	724	689	0.00
20	A₂	456	434	0.00
21	B₁	3273	3114	20.45
22	B₁	3157	3004	35.26
23	B₁	1649	1569	6.00
24	B₁	1253	1192	1.43
25	B₁	1095	1042	0.38
26	B₁	1043	993	0.43
27	B₁	929	884	1.49
28	B₁	686	652	32.08
29	B₁	509	484	5.79
30	B₂	3249	3091	10.58
31	B₂	3158	3005	56.36
32	B₂	1360	1294	23.02
33	B₂	1288	1225	0.01
34	B₂	1198	1139	0.77
35	B₂	984	937	0.29
36	B₂	945	899	3.18
37	B₂	902	858	1.94
38	B₂	825	785	8.14
39	B₂	553	526	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.346
C2	0.000	1.117	0.272
C3	0.000	-1.117	0.272
C4	1.238	0.667	-0.518
C5	1.238	-0.667	-0.518
C6	-1.238	0.667	-0.518
C7	-1.238	-0.667	-0.518
H8	-0.900	0.000	1.968
H9	0.900	0.000	1.968
H10	0.000	2.152	0.615
H11	0.000	-2.152	0.615
H12	1.927	1.335	-1.019
H13	1.927	-1.335	-1.019
H14	-1.927	1.335	-1.019
H15	-1.927	-1.335	-1.019

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5498	1.5498	2.3350	2.3350	2.3350	2.3350	1.0933	1.0933	2.2726	2.2726	3.3296	3.3296	3.3296	3.3296
C2	1.5498		2.2342	1.5362	2.3106	1.5362	2.3106	2.2209	2.2209	1.0900	3.2868	2.3293	3.3749	2.3293	3.3749
C3	1.5498	2.2342		2.3106	1.5362	2.3106	1.5362	2.2209	2.2209	3.2868	1.0900	3.3749	2.3293	3.3749	2.3293
C4	2.3350	1.5362	2.3106		1.3332	2.4765	2.8125	3.3454	2.5955	2.2411	3.2802	1.0823	2.1750	3.2734	3.7781
C5	2.3350	2.3106	1.5362	1.3332		2.8125	2.4765	3.3454	2.5955	3.2802	2.2411	2.1750	1.0823	3.7781	3.2734
C6	2.3350	1.5362	2.3106	2.4765	2.8125		1.3332	2.5955	3.3454	2.2411	3.2802	3.2734	3.7781	1.0823	2.1750
C7	2.3350	2.3106	1.5362	2.8125	2.4765	1.3332		2.5955	3.3454	3.2802	2.2411	3.7781	3.2734	2.1750	1.0823
H8	1.0933	2.2209	2.2209	3.3454	3.3454	2.5955	2.5955		1.7991	2.6961	2.6961	4.3229	4.3229	3.4284	3.4284
H9	1.0933	2.2209	2.2209	2.5955	2.5955	3.3454	3.3454	1.7991		2.6961	2.6961	3.4284	3.4284	4.3229	4.3229
H10	2.2726	1.0900	3.2868	2.2411	3.2802	2.2411	3.2802	2.6961	2.6961		4.3035	2.6549	4.3055	2.6549	4.3055
H11	2.2726	3.2868	1.0900	3.2802	2.2411	3.2802	2.2411	2.6961	2.6961	4.3035		4.3055	2.6549	4.3055	2.6549
H12	3.3296	2.3293	3.3749	1.0823	2.1750	3.2734	3.7781	4.3229	3.4284	2.6549	4.3055		2.6697	3.8537	4.6881
H13	3.3296	3.3749	2.3293	2.1750	1.0823	3.7781	3.2734	4.3229	3.4284	4.3055	2.6549	2.6697		4.6881	3.8537
H14	3.3296	2.3293	3.3749	3.2734	3.7781	1.0823	2.1750	3.4284	4.3229	2.6549	4.3055	3.8537	4.6881		2.6697
H15	3.3296	3.3749	2.3293	3.7781	3.2734	2.1750	1.0823	3.4284	4.3229	4.3055	2.6549	4.6881	3.8537	2.6697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	98.335	C1	C2	C6	98.335
C1	C2	H10	117.780	C1	C3	C5	98.335
C1	C3	C7	98.335	C1	C3	H11	117.780
C2	C1	C3	92.245	C2	C1	H8	113.201
C2	C1	H9	113.201	C2	C4	C5	107.054
C2	C4	H12	124.719	C2	C6	C7	107.054
C2	C6	H14	124.719	C3	C1	H8	113.201
C3	C1	H9	113.201	C3	C5	C4	107.054
C3	C5	H13	124.719	C3	C7	C6	107.054
C3	C7	H15	124.719	C4	C2	C6	107.417
C4	C2	H10	116.114	C4	C5	H13	128.130
C5	C3	C7	107.417	C5	C3	H11	116.114
C5	C4	H12	128.130	C6	C2	H10	116.114
C6	C7	H15	128.130	C7	C3	H11	116.114
C7	C6	H14	128.130	H8	C1	H9	110.724

All results from a given calculation for C₇H₈ (Norbornadiene)

using model chemistry: mPW1PW91/6-31G**

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	-0.205
2	C	-0.230
3	C	-0.230
4	C	-0.081
5	C	-0.081
6	C	-0.081
7	C	-0.081
8	H	0.129
9	H	0.129
10	H	0.116
11	H	0.116
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124

<r²>	151.410
(<r²>)^1/2	12.305

All results from a given calculation for C7H8 (Norbornadiene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₇H₈ (Norbornadiene)