CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-346.584547
Energy at 298.15K	-346.592499
HF Energy	-345.384819
Nuclear repulsion energy	395.380212

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3079	0.00
2	A₁	3235	3055	0.00
3	A₁	1631	1540	0.00
4	A₁	1430	1350	0.00
5	A₁	1138	1075	0.00
6	A₁	1022	965	0.00
7	A₁	882	833	0.00
8	A₁	447	422	0.00
9	A₂	912	861	0.00
10	A₂	724	684	0.00
11	A₂	517	489	0.00
12	B₁	922	871	0.00
13	B₁	774	730	0.00
14	B₁	622	587	0.00
15	B₁	225	212	0.00
16	B₂	3258	3077	18.07
17	B₂	3234	3054	15.89
18	B₂	1623	1532	4.82
19	B₂	1438	1358	0.18
20	B₂	1234	1166	4.09
21	B₂	1089	1028	8.44
22	B₂	1006	950	11.05
23	B₂	840	793	7.08
24	E	3253	3072	17.13
24	E	3253	3072	17.13
25	E	3225	3045	3.33
25	E	3225	3045	3.33
26	E	1682	1589	0.16
26	E	1682	1589	0.16
27	E	1338	1263	0.48
27	E	1338	1263	0.48
28	E	1189	1122	0.92
28	E	1189	1122	0.92
29	E	1120	1058	8.29
29	E	1120	1058	8.29
30	E	938	886	0.00
30	E	938	886	0.00
31	E	826	780	0.66
31	E	826	780	0.66
32	E	760	718	72.84
32	E	760	718	72.84
33	E	517	488	2.45
33	E	517	488	2.45
34	E	124	117	0.74
34	E	124	117	0.74

Unscaled Zero Point Vibrational Energy (zpe) 30701.6 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 28991.5 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 CCSD/6-31G*

A	B	C
0.14015	0.04398	0.04398

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

Geometric Data calculated at CCSD/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	1.180	0.956
C3	0.000	-1.180	0.956
C4	1.180	0.000	-0.956
C5	-1.180	0.000	-0.956
C6	0.000	0.740	2.229
C7	0.000	-0.740	2.229
C8	0.740	0.000	-2.229
C9	-0.740	0.000	-2.229
H10	0.000	2.211	0.611
H11	0.000	-2.211	0.611
H12	2.211	0.000	-0.611
H13	-2.211	0.000	-0.611
H14	0.000	1.357	3.124
H15	0.000	-1.357	3.124
H16	1.357	0.000	-3.124
H17	-1.357	0.000	-3.124

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5189	1.5189	1.5189	1.5189	2.3484	2.3484	2.3484	2.3484	2.2937	2.2937	2.2937	2.2937	3.4058	3.4058	3.4058	3.4058
C2	1.5189		2.3610	2.5379	2.5379	1.3472	2.3039	3.4759	3.4759	1.0864	3.4087	2.9557	2.9557	2.1753	3.3375	4.4585	4.4585
C3	1.5189	2.3610		2.5379	2.5379	2.3039	1.3472	3.4759	3.4759	3.4087	1.0864	2.9557	2.9557	3.3375	2.1753	4.4585	4.4585
C4	1.5189	2.5379	2.5379		2.3610	3.4759	3.4759	1.3472	2.3039	2.9557	2.9557	1.0864	3.4087	4.4585	4.4585	2.1753	3.3375
C5	1.5189	2.5379	2.5379	2.3610		3.4759	3.4759	2.3039	1.3472	2.9557	2.9557	3.4087	1.0864	4.4585	4.4585	3.3375	2.1753
C6	2.3484	1.3472	2.3039	3.4759	3.4759		1.4795	4.5788	4.5788	2.1865	3.3649	3.6743	3.6743	1.0871	2.2796	5.5713	5.5713
C7	2.3484	2.3039	1.3472	3.4759	3.4759	1.4795		4.5788	4.5788	3.3649	2.1865	3.6743	3.6743	2.2796	1.0871	5.5713	5.5713
C8	2.3484	3.4759	3.4759	1.3472	2.3039	4.5788	4.5788		1.4795	3.6743	3.6743	2.1865	3.3649	5.5713	5.5713	1.0871	2.2796
C9	2.3484	3.4759	3.4759	2.3039	1.3472	4.5788	4.5788	1.4795		3.6743	3.6743	3.3649	2.1865	5.5713	5.5713	2.2796	1.0871
H10	2.2937	1.0864	3.4087	2.9557	2.9557	2.1865	3.3649	3.6743	3.6743		4.4216	3.3570	3.3570	2.6539	4.3637	4.5474	4.5474
H11	2.2937	3.4087	1.0864	2.9557	2.9557	3.3649	2.1865	3.6743	3.6743	4.4216		3.3570	3.3570	4.3637	2.6539	4.5474	4.5474
H12	2.2937	2.9557	2.9557	1.0864	3.4087	3.6743	3.6743	2.1865	3.3649	3.3570	3.3570		4.4216	4.5474	4.5474	2.6539	4.3637
H13	2.2937	2.9557	2.9557	3.4087	1.0864	3.6743	3.6743	3.3649	2.1865	3.3570	3.3570	4.4216		4.5474	4.5474	4.3637	2.6539
H14	3.4058	2.1753	3.3375	4.4585	4.4585	1.0871	2.2796	5.5713	5.5713	2.6539	4.3637	4.5474	4.5474		2.7137	6.5358	6.5358
H15	3.4058	3.3375	2.1753	4.4585	4.4585	2.2796	1.0871	5.5713	5.5713	4.3637	2.6539	4.5474	4.5474	2.7137		6.5358	6.5358
H16	3.4058	4.4585	4.4585	2.1753	3.3375	5.5713	5.5713	1.0871	2.2796	4.5474	4.5474	2.6539	4.3637	6.5358	6.5358		2.7137
H17	3.4058	4.4585	4.4585	3.3375	2.1753	5.5713	5.5713	2.2796	1.0871	4.5474	4.5474	4.3637	2.6539	6.5358	6.5358	2.7137

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	109.899	C1	C2	H10	122.513
C1	C3	C7	109.899	C1	C3	H11	122.513
C1	C4	C8	109.899	C1	C4	H12	122.513
C1	C5	C9	109.899	C1	C5	H13	122.513
C2	C1	C3	102.012	C2	C1	C4	113.325
C2	C1	C5	113.325	C2	C6	C7	109.095
C2	C6	H14	126.321	C3	C1	C4	113.325
C3	C1	C5	113.325	C3	C7	C6	109.095
C3	C7	H15	126.321	C4	C1	C5	102.012
C4	C8	C9	109.095	C4	C8	H16	126.321
C5	C9	C8	109.095	C5	C9	H17	126.321
C6	C2	H10	127.589	C6	C7	H15	124.583
C7	C3	H11	127.589	C7	C6	H14	124.583
C8	C4	H12	127.589	C8	C9	H17	124.583
C9	C5	H13	127.589	C9	C8	H16	124.583

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: CCSD/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: CCSD/6-31G*

States and conformations

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