CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-341.725537
Energy at 298.15K	-341.733131
HF Energy	-341.176097
Nuclear repulsion energy	388.607108

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3556	3161	0.00
2	A₁	3526	3134	0.00
3	A₁	1671	1485	0.00
4	A₁	1516	1348	0.00
5	A₁	1188	1056	0.00
6	A₁	1067	948	0.00
7	A₁	910	809	0.00
8	A₁	461	410	0.00
9	A₂	1003	891	0.00
10	A₂	795	707	0.00
11	A₂	549	488	0.00
12	B₁	1004	892	0.00
13	B₁	827	735	0.00
14	B₁	643	572	0.00
15	B₁	225	200	0.00
16	B₂	3556	3161	0.03
17	B₂	3527	3135	22.66
18	B₂	1684	1497	9.36
19	B₂	1529	1359	1.18
20	B₂	1289	1146	5.42
21	B₂	1147	1019	2.36
22	B₂	1051	934	0.64
23	B₂	872	776	2.98
24	E	3548	3154	0.34
24	E	3548	3154	0.34
25	E	3521	3130	2.57
25	E	3521	3130	2.57
26	E	1726	1534	0.52
26	E	1726	1534	0.52
27	E	1416	1259	0.12
27	E	1416	1259	0.12
28	E	1249	1110	1.27
28	E	1249	1110	1.27
29	E	1170	1040	0.10
29	E	1170	1040	0.10
30	E	1021	908	0.01
30	E	1021	908	0.01
31	E	860	765	0.03
31	E	860	765	0.03
32	E	797	708	22.99
32	E	797	708	22.99
33	E	531	472	0.20
33	E	531	472	0.20
34	E	130	115	0.40
34	E	130	115	0.40

Unscaled Zero Point Vibrational Energy (zpe) 32766.6 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29126.2 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/STO-3G

A	B	C
0.13548	0.04233	0.04233

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.201	0.984
C3	0.000	-1.201	0.984
C4	1.201	0.000	-0.984
C5	-1.201	0.000	-0.984
C6	0.000	0.753	2.269
C7	0.000	-0.753	2.269
C8	0.753	0.000	-2.269
C9	-0.753	0.000	-2.269
H10	0.000	2.246	0.643
H11	0.000	-2.246	0.643
H12	2.246	0.000	-0.643
H13	-2.246	0.000	-0.643
H14	0.000	1.371	3.178
H15	0.000	-1.371	3.178
H16	1.371	0.000	-3.178
H17	-1.371	0.000	-3.178

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5533	1.5533	1.5533	1.5533	2.3909	2.3909	2.3909	2.3909	2.3366	2.3366	2.3366	2.3366	3.4613	3.4613	3.4613	3.4613
C2	1.5533		2.4030	2.6007	2.6007	1.3608	2.3390	3.5492	3.5492	1.0990	3.4646	3.0231	3.0231	2.2004	3.3808	4.5443	4.5443
C3	1.5533	2.4030		2.6007	2.6007	2.3390	1.3608	3.5492	3.5492	3.4646	1.0990	3.0231	3.0231	3.3808	2.2004	4.5443	4.5443
C4	1.5533	2.6007	2.6007		2.4030	3.5492	3.5492	1.3608	2.3390	3.0231	3.0231	1.0990	3.4646	4.5443	4.5443	2.2004	3.3808
C5	1.5533	2.6007	2.6007	2.4030		3.5492	3.5492	2.3390	1.3608	3.0231	3.0231	3.4646	1.0990	4.5443	4.5443	3.3808	2.2004
C6	2.3909	1.3608	2.3390	3.5492	3.5492		1.5061	4.6617	4.6617	2.2074	3.4116	3.7545	3.7545	1.0991	2.3102	5.6676	5.6676
C7	2.3909	2.3390	1.3608	3.5492	3.5492	1.5061		4.6617	4.6617	3.4116	2.2074	3.7545	3.7545	2.3102	1.0991	5.6676	5.6676
C8	2.3909	3.5492	3.5492	1.3608	2.3390	4.6617	4.6617		1.5061	3.7545	3.7545	2.2074	3.4116	5.6676	5.6676	1.0991	2.3102
C9	2.3909	3.5492	3.5492	2.3390	1.3608	4.6617	4.6617	1.5061		3.7545	3.7545	3.4116	2.2074	5.6676	5.6676	2.3102	1.0991
H10	2.3366	1.0990	3.4646	3.0231	3.0231	2.2074	3.4116	3.7545	3.7545		4.4925	3.4274	3.4274	2.6818	4.4168	4.6401	4.6401
H11	2.3366	3.4646	1.0990	3.0231	3.0231	3.4116	2.2074	3.7545	3.7545	4.4925		3.4274	3.4274	4.4168	2.6818	4.6401	4.6401
H12	2.3366	3.0231	3.0231	1.0990	3.4646	3.7545	3.7545	2.2074	3.4116	3.4274	3.4274		4.4925	4.6401	4.6401	2.6818	4.4168
H13	2.3366	3.0231	3.0231	3.4646	1.0990	3.7545	3.7545	3.4116	2.2074	3.4274	3.4274	4.4925		4.6401	4.6401	4.4168	2.6818
H14	3.4613	2.2004	3.3808	4.5443	4.5443	1.0991	2.3102	5.6676	5.6676	2.6818	4.4168	4.6401	4.6401		2.7415	6.6456	6.6456
H15	3.4613	3.3808	2.2004	4.5443	4.5443	2.3102	1.0991	5.6676	5.6676	4.4168	2.6818	4.6401	4.6401	2.7415		6.6456	6.6456
H16	3.4613	4.5443	4.5443	2.2004	3.3808	5.6676	5.6676	1.0991	2.3102	4.6401	4.6401	2.6818	4.4168	6.6456	6.6456		2.7415
H17	3.4613	4.5443	4.5443	3.3808	2.2004	5.6676	5.6676	2.3102	1.0991	4.6401	4.6401	4.4168	2.6818	6.6456	6.6456	2.7415

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	110.089	C1	C2	H10	122.595
C1	C3	C7	110.089	C1	C3	H11	122.595
C1	C4	C8	110.089	C1	C4	H12	122.595
C1	C5	C9	110.089	C1	C5	H13	122.595
C2	C1	C3	101.343	C2	C1	C4	113.682
C2	C1	C5	113.682	C2	C6	C7	109.240
C2	C6	H14	126.566	C3	C1	C4	113.682
C3	C1	C5	113.682	C3	C7	C6	109.240
C3	C7	H15	126.566	C4	C1	C5	101.343
C4	C8	C9	109.240	C4	C8	H16	126.566
C5	C9	C8	109.240	C5	C9	H17	126.566
C6	C2	H10	127.317	C6	C7	H15	124.194
C7	C3	H11	127.317	C7	C6	H14	124.194
C8	C4	H12	127.317	C8	C9	H17	124.194
C9	C5	H13	127.317	C9	C8	H16	124.194

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/STO-3G

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/STO-3G

States and conformations

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