CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-346.656309
Energy at 298.15K	-346.664284
HF Energy	-345.412908
Nuclear repulsion energy	392.902632

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3128	0.00
2	A₁	3235	3103	0.00
3	A₁	1612	1547	0.00
4	A₁	1402	1345	0.00
5	A₁	1101	1057	0.00
6	A₁	1006	965	0.00
7	A₁	867	832	0.00
8	A₁	443	425	0.00
9	A₂	933	895	0.00
10	A₂	729	699	0.00
11	A₂	514	493	0.00
12	B₁	941	903	0.00
13	B₁	777	745	0.00
14	B₁	612	587	0.00
15	B₁	223	214	0.00
16	B₂	3259	3127	17.63
17	B₂	3233	3102	9.53
18	B₂	1604	1539	5.96
19	B₂	1413	1356	0.02
20	B₂	1216	1167	4.45
21	B₂	1060	1017	6.08
22	B₂	987	947	11.99
23	B₂	827	794	6.84
24	E	3252	3120	14.12
24	E	3252	3120	14.12
25	E	3224	3094	2.91
25	E	3224	3094	2.91
26	E	1659	1591	0.01
26	E	1659	1591	0.01
27	E	1310	1257	0.16
27	E	1310	1257	0.16
28	E	1165	1118	1.58
28	E	1165	1118	1.58
29	E	1092	1048	7.75
29	E	1092	1048	7.75
30	E	948	910	0.01
30	E	948	910	0.01
31	E	812	779	0.89
31	E	812	779	0.89
32	E	759	728	67.46
32	E	759	728	67.46
33	E	515	494	2.00
33	E	515	494	2.00
34	E	124	119	0.67
34	E	124	119	0.67

Unscaled Zero Point Vibrational Energy (zpe) 30486.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 29248.9 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 QCISD/cc-pVDZ

A	B	C
0.13853	0.04343	0.04343

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.187	0.961
C3	0.000	-1.187	0.961
C4	1.187	0.000	-0.961
C5	-1.187	0.000	-0.961
C6	0.000	0.744	2.244
C7	0.000	-0.744	2.244
C8	0.744	0.000	-2.244
C9	-0.744	0.000	-2.244
H10	0.000	2.225	0.616
H11	0.000	-2.225	0.616
H12	2.225	0.000	-0.616
H13	-2.225	0.000	-0.616
H14	0.000	1.369	3.143
H15	0.000	-1.369	3.143
H16	1.369	0.000	-3.143
H17	-1.369	0.000	-3.143

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5267	1.5267	1.5267	1.5267	2.3643	2.3643	2.3643	2.3643	2.3086	2.3086	2.3086	2.3086	3.4280	3.4280	3.4280	3.4280
C2	1.5267		2.3731	2.5510	2.5510	1.3573	2.3185	3.4975	3.4975	1.0939	3.4287	2.9739	2.9739	2.1896	3.3605	4.4856	4.4856
C3	1.5267	2.3731		2.5510	2.5510	2.3185	1.3573	3.4975	3.4975	3.4287	1.0939	2.9739	2.9739	3.3605	2.1896	4.4856	4.4856
C4	1.5267	2.5510	2.5510		2.3731	3.4975	3.4975	1.3573	2.3185	2.9739	2.9739	1.0939	3.4287	4.4856	4.4856	2.1896	3.3605
C5	1.5267	2.5510	2.5510	2.3731		3.4975	3.4975	2.3185	1.3573	2.9739	2.9739	3.4287	1.0939	4.4856	4.4856	3.3605	2.1896
C6	2.3643	1.3573	2.3185	3.4975	3.4975		1.4889	4.6098	4.6098	2.2002	3.3861	3.6993	3.6993	1.0945	2.2968	5.6076	5.6076
C7	2.3643	2.3185	1.3573	3.4975	3.4975	1.4889		4.6098	4.6098	3.3861	2.2002	3.6993	3.6993	2.2968	1.0945	5.6076	5.6076
C8	2.3643	3.4975	3.4975	1.3573	2.3185	4.6098	4.6098		1.4889	3.6993	3.6993	2.2002	3.3861	5.6076	5.6076	1.0945	2.2968
C9	2.3643	3.4975	3.4975	2.3185	1.3573	4.6098	4.6098	1.4889		3.6993	3.6993	3.3861	2.2002	5.6076	5.6076	2.2968	1.0945
H10	2.3086	1.0939	3.4287	2.9739	2.9739	2.2002	3.3861	3.6993	3.6993		4.4496	3.3791	3.3791	2.6673	4.3932	4.5775	4.5775
H11	2.3086	3.4287	1.0939	2.9739	2.9739	3.3861	2.2002	3.6993	3.6993	4.4496		3.3791	3.3791	4.3932	2.6673	4.5775	4.5775
H12	2.3086	2.9739	2.9739	1.0939	3.4287	3.6993	3.6993	2.2002	3.3861	3.3791	3.3791		4.4496	4.5775	4.5775	2.6673	4.3932
H13	2.3086	2.9739	2.9739	3.4287	1.0939	3.6993	3.6993	3.3861	2.2002	3.3791	3.3791	4.4496		4.5775	4.5775	4.3932	2.6673
H14	3.4280	2.1896	3.3605	4.4856	4.4856	1.0945	2.2968	5.6076	5.6076	2.6673	4.3932	4.5775	4.5775		2.7385	6.5768	6.5768
H15	3.4280	3.3605	2.1896	4.4856	4.4856	2.2968	1.0945	5.6076	5.6076	4.3932	2.6673	4.5775	4.5775	2.7385		6.5768	6.5768
H16	3.4280	4.4856	4.4856	2.1896	3.3605	5.6076	5.6076	1.0945	2.2968	4.5775	4.5775	2.6673	4.3932	6.5768	6.5768		2.7385
H17	3.4280	4.4856	4.4856	3.3605	2.1896	5.6076	5.6076	2.2968	1.0945	4.5775	4.5775	4.3932	2.6673	6.5768	6.5768	2.7385

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	109.988	C1	C2	H10	122.648
C1	C3	C7	109.988	C1	C3	H11	122.648
C1	C4	C8	109.988	C1	C4	H12	122.648
C1	C5	C9	109.988	C1	C5	H13	122.648
C2	C1	C3	102.007	C2	C1	C4	113.327
C2	C1	C5	113.327	C2	C6	C7	109.009
C2	C6	H14	126.181	C3	C1	C4	113.327
C3	C1	C5	113.327	C3	C7	C6	109.009
C3	C7	H15	126.181	C4	C1	C5	102.007
C4	C8	C9	109.009	C4	C8	H16	126.181
C5	C9	C8	109.009	C5	C9	H17	126.181
C6	C2	H10	127.364	C6	C7	H15	124.810
C7	C3	H11	127.364	C7	C6	H14	124.810
C8	C4	H12	127.364	C8	C9	H17	124.810
C9	C5	H13	127.364	C9	C8	H16	124.810

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: QCISD/cc-pVDZ

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

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