CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-346.783133
Energy at 298.15K	-346.791020
HF Energy	-345.419092
Nuclear repulsion energy	397.167784

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3109	0.00
2	A₁	3267	3086	0.00
3	A₁	1549	1463	0.00
4	A₁	1396	1319	0.00
5	A₁	1109	1048	0.00
6	A₁	1027	970	0.00
7	A₁	873	825	0.00
8	A₁	442	418	0.00
9	A₂	935	884	0.00
10	A₂	725	685	0.00
11	A₂	520	491	0.00
12	B₁	942	890	0.00
13	B₁	776	733	0.00
14	B₁	614	580	0.00
15	B₁	216	204	0.00
16	B₂	3290	3108	11.96
17	B₂	3266	3085	2.61
18	B₂	1534	1449	6.85
19	B₂	1404	1326	0.59
20	B₂	1213	1145	9.39
21	B₂	1070	1011	10.69
22	B₂	1007	951	17.38
23	B₂	824	779	5.82
24	E	3285	3103	5.10
24	E	3285	3103	5.10
25	E	3257	3076	3.80
25	E	3257	3076	3.80
26	E	1609	1520	0.28
26	E	1609	1520	0.28
27	E	1302	1230	1.21
27	E	1302	1230	1.21
28	E	1164	1099	0.03
28	E	1164	1099	0.03
29	E	1089	1029	8.03
29	E	1089	1029	8.03
30	E	944	892	0.03
30	E	944	892	0.03
31	E	811	766	2.14
31	E	811	766	2.14
32	E	775	732	63.79
32	E	775	732	63.79
33	E	516	488	1.03
33	E	516	488	1.03
34	E	102	96	0.62
34	E	102	96	0.62

Unscaled Zero Point Vibrational Energy (zpe) 30500.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 28807.9 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(2df,p)

A	B	C
0.14152	0.04446	0.04446

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.177	0.944
C3	0.000	-1.177	0.944
C4	1.177	0.000	-0.944
C5	-1.177	0.000	-0.944
C6	0.000	0.733	2.220
C7	0.000	-0.733	2.220
C8	0.733	0.000	-2.220
C9	-0.733	0.000	-2.220
H10	0.000	2.200	0.596
H11	0.000	-2.200	0.596
H12	2.200	0.000	-0.596
H13	-2.200	0.000	-0.596
H14	0.000	1.350	3.108
H15	0.000	-1.350	3.108
H16	1.350	0.000	-3.108
H17	-1.350	0.000	-3.108

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5082	1.5082	1.5082	1.5082	2.3377	2.3377	2.3377	2.3377	2.2796	2.2796	2.2796	2.2796	3.3890	3.3890	3.3890	3.3890
C2	1.5082		2.3532	2.5160	2.5160	1.3510	2.2969	3.4538	3.4538	1.0810	3.3947	2.9320	2.9320	2.1718	3.3273	4.4302	4.4302
C3	1.5082	2.3532		2.5160	2.5160	2.2969	1.3510	3.4538	3.4538	3.3947	1.0810	2.9320	2.9320	3.3273	2.1718	4.4302	4.4302
C4	1.5082	2.5160	2.5160		2.3532	3.4538	3.4538	1.3510	2.2969	2.9320	2.9320	1.0810	3.3947	4.4302	4.4302	2.1718	3.3273
C5	1.5082	2.5160	2.5160	2.3532		3.4538	3.4538	2.2969	1.3510	2.9320	2.9320	3.3947	1.0810	4.4302	4.4302	3.3273	2.1718
C6	2.3377	1.3510	2.2969	3.4538	3.4538		1.4663	4.5590	4.5590	2.1883	3.3528	3.6481	3.6481	1.0819	2.2649	5.5453	5.5453
C7	2.3377	2.2969	1.3510	3.4538	3.4538	1.4663		4.5590	4.5590	3.3528	2.1883	3.6481	3.6481	2.2649	1.0819	5.5453	5.5453
C8	2.3377	3.4538	3.4538	1.3510	2.2969	4.5590	4.5590		1.4663	3.6481	3.6481	2.1883	3.3528	5.5453	5.5453	1.0819	2.2649
C9	2.3377	3.4538	3.4538	2.2969	1.3510	4.5590	4.5590	1.4663		3.6481	3.6481	3.3528	2.1883	5.5453	5.5453	2.2649	1.0819
H10	2.2796	1.0810	3.3947	2.9320	2.9320	2.1883	3.3528	3.6481	3.6481		4.4006	3.3323	3.3323	2.6522	4.3494	4.5153	4.5153
H11	2.2796	3.3947	1.0810	2.9320	2.9320	3.3528	2.1883	3.6481	3.6481	4.4006		3.3323	3.3323	4.3494	2.6522	4.5153	4.5153
H12	2.2796	2.9320	2.9320	1.0810	3.3947	3.6481	3.6481	2.1883	3.3528	3.3323	3.3323		4.4006	4.5153	4.5153	2.6522	4.3494
H13	2.2796	2.9320	2.9320	3.3947	1.0810	3.6481	3.6481	3.3528	2.1883	3.3323	3.3323	4.4006		4.5153	4.5153	4.3494	2.6522
H14	3.3890	2.1718	3.3273	4.4302	4.4302	1.0819	2.2649	5.5453	5.5453	2.6522	4.3494	4.5153	4.5153		2.7003	6.5035	6.5035
H15	3.3890	3.3273	2.1718	4.4302	4.4302	2.2649	1.0819	5.5453	5.5453	4.3494	2.6522	4.5153	4.5153	2.7003		6.5035	6.5035
H16	3.3890	4.4302	4.4302	2.1718	3.3273	5.5453	5.5453	1.0819	2.2649	4.5153	4.5153	2.6522	4.3494	6.5035	6.5035		2.7003
H17	3.3890	4.4302	4.4302	3.3273	2.1718	5.5453	5.5453	2.2649	1.0819	4.5153	4.5153	4.3494	2.6522	6.5035	6.5035	2.7003

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	109.565	C1	C2	H10	122.525
C1	C3	C7	109.565	C1	C3	H11	122.525
C1	C4	C8	109.565	C1	C4	H12	122.525
C1	C5	C9	109.565	C1	C5	H13	122.525
C2	C1	C3	102.544	C2	C1	C4	113.042
C2	C1	C5	113.042	C2	C6	C7	109.163
C2	C6	H14	126.065	C3	C1	C4	113.042
C3	C1	C5	113.042	C3	C7	C6	109.163
C3	C7	H15	126.065	C4	C1	C5	102.544
C4	C8	C9	109.163	C4	C8	H16	126.065
C5	C9	C8	109.163	C5	C9	H17	126.065
C6	C2	H10	127.910	C6	C7	H15	124.772
C7	C3	H11	127.910	C7	C6	H14	124.772
C8	C4	H12	127.910	C8	C9	H17	124.772
C9	C5	H13	127.910	C9	C8	H16	124.772

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(2df,p)

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(2df,p)

States and conformations

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