CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-346.592241
Energy at 298.15K	-346.600136
HF Energy	-345.398822
Nuclear repulsion energy	396.860998

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3107	0.00
2	A₁	3293	3084	0.00
3	A₁	1583	1482	0.00
4	A₁	1431	1340	0.00
5	A₁	1130	1058	0.00
6	A₁	1040	974	0.00
7	A₁	883	827	0.00
8	A₁	446	418	0.00
9	A₂	905	848	0.00
10	A₂	706	661	0.00
11	A₂	516	483	0.00
12	B₁	915	857	0.00
13	B₁	756	708	0.00
14	B₁	622	582	0.00
15	B₁	220	206	0.00
16	B₂	3316	3105	18.09
17	B₂	3292	3083	8.77
18	B₂	1570	1471	7.36
19	B₂	1436	1345	1.02
20	B₂	1229	1151	8.54
21	B₂	1087	1018	11.34
22	B₂	1021	956	13.68
23	B₂	836	783	6.85
24	E	3311	3100	11.73
24	E	3311	3100	11.73
25	E	3283	3075	3.95
25	E	3283	3075	3.95
26	E	1642	1538	0.10
26	E	1642	1538	0.10
27	E	1333	1248	1.05
27	E	1333	1248	1.05
28	E	1180	1105	0.18
28	E	1180	1105	0.18
29	E	1110	1040	7.18
29	E	1110	1040	7.18
30	E	929	870	0.05
30	E	929	870	0.05
31	E	823	771	2.05
31	E	823	771	2.05
32	E	761	713	68.23
32	E	761	713	68.23
33	E	517	484	1.46
33	E	517	484	1.46
34	E	109	102	0.71
34	E	109	102	0.71

Unscaled Zero Point Vibrational Energy (zpe) 30771.7 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 28817.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G**

A	B	C
0.14128	0.04438	0.04438

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.178	0.944
C3	0.000	-1.178	0.944
C4	1.178	0.000	-0.944
C5	-1.178	0.000	-0.944
C6	0.000	0.733	2.222
C7	0.000	-0.733	2.222
C8	0.733	0.000	-2.222
C9	-0.733	0.000	-2.222
H10	0.000	2.202	0.601
H11	0.000	-2.202	0.601
H12	2.202	0.000	-0.601
H13	-2.202	0.000	-0.601
H14	0.000	1.351	3.109
H15	0.000	-1.351	3.109
H16	1.351	0.000	-3.109
H17	-1.351	0.000	-3.109

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5096	1.5096	1.5096	1.5096	2.3398	2.3398	2.3398	2.3398	2.2824	2.2824	2.2824	2.2824	3.3898	3.3898	3.3898	3.3898
C2	1.5096		2.3558	2.5181	2.5181	1.3528	2.2991	3.4567	3.4567	1.0801	3.3973	2.9364	2.9364	2.1717	3.3289	4.4317	4.4317
C3	1.5096	2.3558		2.5181	2.5181	2.2991	1.3528	3.4567	3.4567	3.3973	1.0801	2.9364	2.9364	3.3289	2.1717	4.4317	4.4317
C4	1.5096	2.5181	2.5181		2.3558	3.4567	3.4567	1.3528	2.2991	2.9364	2.9364	1.0801	3.3973	4.4317	4.4317	2.1717	3.3289
C5	1.5096	2.5181	2.5181	2.3558		3.4567	3.4567	2.2991	1.3528	2.9364	2.9364	3.3973	1.0801	4.4317	4.4317	3.3289	2.1717
C6	2.3398	1.3528	2.2991	3.4567	3.4567		1.4668	4.5632	4.5632	2.1875	3.3534	3.6541	3.6541	1.0809	2.2653	5.5480	5.5480
C7	2.3398	2.2991	1.3528	3.4567	3.4567	1.4668		4.5632	4.5632	3.3534	2.1875	3.6541	3.6541	2.2653	1.0809	5.5480	5.5480
C8	2.3398	3.4567	3.4567	1.3528	2.2991	4.5632	4.5632		1.4668	3.6541	3.6541	2.1875	3.3534	5.5480	5.5480	1.0809	2.2653
C9	2.3398	3.4567	3.4567	2.2991	1.3528	4.5632	4.5632	1.4668		3.6541	3.6541	3.3534	2.1875	5.5480	5.5480	2.2653	1.0809
H10	2.2824	1.0801	3.3973	2.9364	2.9364	2.1875	3.3534	3.6541	3.6541		4.4039	3.3377	3.3377	2.6488	4.3492	4.5204	4.5204
H11	2.2824	3.3973	1.0801	2.9364	2.9364	3.3534	2.1875	3.6541	3.6541	4.4039		3.3377	3.3377	4.3492	2.6488	4.5204	4.5204
H12	2.2824	2.9364	2.9364	1.0801	3.3973	3.6541	3.6541	2.1875	3.3534	3.3377	3.3377		4.4039	4.5204	4.5204	2.6488	4.3492
H13	2.2824	2.9364	2.9364	3.3973	1.0801	3.6541	3.6541	3.3534	2.1875	3.3377	3.3377	4.4039		4.5204	4.5204	4.3492	2.6488
H14	3.3898	2.1717	3.3289	4.4317	4.4317	1.0809	2.2653	5.5480	5.5480	2.6488	4.3492	4.5204	4.5204		2.7020	6.5048	6.5048
H15	3.3898	3.3289	2.1717	4.4317	4.4317	2.2653	1.0809	5.5480	5.5480	4.3492	2.6488	4.5204	4.5204	2.7020		6.5048	6.5048
H16	3.3898	4.4317	4.4317	2.1717	3.3289	5.5480	5.5480	1.0809	2.2653	4.5204	4.5204	2.6488	4.3492	6.5048	6.5048		2.7020
H17	3.3898	4.4317	4.4317	3.3289	2.1717	5.5480	5.5480	2.2653	1.0809	4.5204	4.5204	4.3492	2.6488	6.5048	6.5048	2.7020

picture of spiro[4.4]nona-1,3,6,8-tetraene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	109.532	C1	C2	H10	122.739
C1	C3	C7	109.532	C1	C3	H11	122.739
C1	C4	C8	109.532	C1	C4	H12	122.739
C1	C5	C9	109.532	C1	C5	H13	122.739
C2	C1	C3	102.572	C2	C1	C4	113.027
C2	C1	C5	113.027	C2	C6	C7	109.182
C2	C6	H14	125.972	C3	C1	C4	113.027
C3	C1	C5	113.027	C3	C7	C6	109.182
C3	C7	H15	125.972	C4	C1	C5	102.572
C4	C8	C9	109.182	C4	C8	H16	125.972
C5	C9	C8	109.182	C5	C9	H17	125.972
C6	C2	H10	127.729	C6	C7	H15	124.846
C7	C3	H11	127.729	C7	C6	H14	124.846
C8	C4	H12	127.729	C8	C9	H17	124.846
C9	C5	H13	127.729	C9	C8	H16	124.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: MP2/6-31G**

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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All results from a given calculation for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)