CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-346.059063
Energy at 298.15K	-346.066861
HF Energy	-345.249158
Nuclear repulsion energy	391.264910

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=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3092	0.00
2	A₁	3225	3064	0.00
3	A₁	1544	1467	0.00
4	A₁	1404	1334	0.00
5	A₁	1142	1085	0.00
6	A₁	1002	952	0.00
7	A₁	869	826	0.00
8	A₁	444	422	0.00
9	A₂	852	809	0.00
10	A₂	680	646	0.00
11	A₂	515	489	0.00
12	B₁	861	818	0.00
13	B₁	730	693	0.00
14	B₁	621	590	0.00
15	B₁	219	208	0.00
16	B₂	3253	3091	27.39
17	B₂	3224	3063	12.81
18	B₂	1531	1454	8.32
19	B₂	1405	1335	0.11
20	B₂	1213	1152	5.34
21	B₂	1083	1029	17.55
22	B₂	988	939	10.86
23	B₂	839	797	11.03
24	E	3243	3081	21.51
24	E	3243	3081	21.51
25	E	3215	3054	1.89
25	E	3215	3054	1.89
26	E	1596	1516	0.09
26	E	1596	1516	0.09
27	E	1332	1266	1.75
27	E	1332	1266	1.75
28	E	1166	1108	0.25
28	E	1166	1108	0.25
29	E	1080	1026	9.76
29	E	1080	1026	9.76
30	E	891	847	0.11
30	E	891	847	0.11
31	E	835	793	0.07
31	E	835	793	0.07
32	E	729	692	84.94
32	E	729	692	84.94
33	E	508	483	3.34
33	E	508	483	3.34
34	E	119	113	0.86
34	E	119	113	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30162.6 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 28657.5 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 MP2=FULL/6-31G

A	B	C
0.13746	0.04301	0.04301

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

Geometric Data calculated at MP2=FULL/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	1.195	0.965
C3	0.000	-1.195	0.965
C4	1.195	0.000	-0.965
C5	-1.195	0.000	-0.965
C6	0.000	0.745	2.256
C7	0.000	-0.745	2.256
C8	0.745	0.000	-2.256
C9	-0.745	0.000	-2.256
H10	0.000	2.227	0.621
H11	0.000	-2.227	0.621
H12	2.227	0.000	-0.621
H13	-2.227	0.000	-0.621
H14	0.000	1.364	3.151
H15	0.000	-1.364	3.151
H16	1.364	0.000	-3.151
H17	-1.364	0.000	-3.151

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5359	1.5359	1.5359	1.5359	2.3761	2.3761	2.3761	2.3761	2.3116	2.3116	2.3116	2.3116	3.4339	3.4339	3.4339	3.4339
C2	1.5359		2.3891	2.5655	2.5655	1.3668	2.3300	3.5158	3.5158	1.0880	3.4385	2.9835	2.9835	2.1925	3.3654	4.4984	4.4984
C3	1.5359	2.3891		2.5655	2.5655	2.3300	1.3668	3.5158	3.5158	3.4385	1.0880	2.9835	2.9835	3.3654	2.1925	4.4984	4.4984
C4	1.5359	2.5655	2.5655		2.3891	3.5158	3.5158	1.3668	2.3300	2.9835	2.9835	1.0880	3.4385	4.4984	4.4984	2.1925	3.3654
C5	1.5359	2.5655	2.5655	2.3891		3.5158	3.5158	2.3300	1.3668	2.9835	2.9835	3.4385	1.0880	4.4984	4.4984	3.3654	2.1925
C6	2.3761	1.3668	2.3300	3.5158	3.5158		1.4904	4.6339	4.6339	2.2065	3.3920	3.7137	3.7137	1.0883	2.2915	5.6266	5.6266
C7	2.3761	2.3300	1.3668	3.5158	3.5158	1.4904		4.6339	4.6339	3.3920	2.2065	3.7137	3.7137	2.2915	1.0883	5.6266	5.6266
C8	2.3761	3.5158	3.5158	1.3668	2.3300	4.6339	4.6339		1.4904	3.7137	3.7137	2.2065	3.3920	5.6266	5.6266	1.0883	2.2915
C9	2.3761	3.5158	3.5158	2.3300	1.3668	4.6339	4.6339	1.4904		3.7137	3.7137	3.3920	2.2065	5.6266	5.6266	2.2915	1.0883
H10	2.3116	1.0880	3.4385	2.9835	2.9835	2.2065	3.3920	3.7137	3.7137		4.4533	3.3850	3.3850	2.6733	4.3928	4.5879	4.5879
H11	2.3116	3.4385	1.0880	2.9835	2.9835	3.3920	2.2065	3.7137	3.7137	4.4533		3.3850	3.3850	4.3928	2.6733	4.5879	4.5879
H12	2.3116	2.9835	2.9835	1.0880	3.4385	3.7137	3.7137	2.2065	3.3920	3.3850	3.3850		4.4533	4.5879	4.5879	2.6733	4.3928
H13	2.3116	2.9835	2.9835	3.4385	1.0880	3.7137	3.7137	3.3920	2.2065	3.3850	3.3850	4.4533		4.5879	4.5879	4.3928	2.6733
H14	3.4339	2.1925	3.3654	4.4984	4.4984	1.0883	2.2915	5.6266	5.6266	2.6733	4.3928	4.5879	4.5879		2.7285	6.5913	6.5913
H15	3.4339	3.3654	2.1925	4.4984	4.4984	2.2915	1.0883	5.6266	5.6266	4.3928	2.6733	4.5879	4.5879	2.7285		6.5913	6.5913
H16	3.4339	4.4984	4.4984	2.1925	3.3654	5.6266	5.6266	1.0883	2.2915	4.5879	4.5879	2.6733	4.3928	6.5913	6.5913		2.7285
H17	3.4339	4.4984	4.4984	3.3654	2.1925	5.6266	5.6266	2.2915	1.0883	4.5879	4.5879	4.3928	2.6733	6.5913	6.5913	2.7285

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	109.750	C1	C2	H10	122.603
C1	C3	C7	109.750	C1	C3	H11	122.603
C1	C4	C8	109.750	C1	C4	H12	122.603
C1	C5	C9	109.750	C1	C5	H13	122.603
C2	C1	C3	102.114	C2	C1	C4	113.271
C2	C1	C5	113.271	C2	C6	C7	109.193
C2	C6	H14	126.139	C3	C1	C4	113.271
C3	C1	C5	113.271	C3	C7	C6	109.193
C3	C7	H15	126.139	C4	C1	C5	102.114
C4	C8	C9	109.193	C4	C8	H16	126.139
C5	C9	C8	109.193	C5	C9	H17	126.139
C6	C2	H10	127.647	C6	C7	H15	124.668
C7	C3	H11	127.647	C7	C6	H14	124.668
C8	C4	H12	127.647	C8	C9	H17	124.668
C9	C5	H13	127.647	C9	C8	H16	124.668

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

using model chemistry: MP2=FULL/6-31G

States and conformations

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