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	-346.572968
Energy at 298.15K	-346.580835
HF Energy	-345.383763
Nuclear repulsion energy	397.035663

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	3285	3096	0.00
2	A₁	3262	3073	0.00
3	A₁	1582	1490	0.00
4	A₁	1428	1345	0.00
5	A₁	1134	1068	0.00
6	A₁	1041	981	0.00
7	A₁	886	834	0.00
8	A₁	447	421	0.00
9	A₂	897	845	0.00
10	A₂	705	665	0.00
11	A₂	519	489	0.00
12	B₁	908	856	0.00
13	B₁	757	713	0.00
14	B₁	624	588	0.00
15	B₁	222	209	0.00
16	B₂	3284	3094	16.53
17	B₂	3261	3072	8.49
18	B₂	1569	1479	6.74
19	B₂	1434	1351	0.34
20	B₂	1231	1160	8.67
21	B₂	1091	1028	13.27
22	B₂	1023	963	15.93
23	B₂	839	791	6.96
24	E	3279	3090	10.09
24	E	3279	3090	10.09
25	E	3252	3064	4.04
25	E	3252	3064	4.04
26	E	1641	1547	0.34
26	E	1641	1547	0.34
27	E	1330	1253	1.36
27	E	1330	1253	1.36
28	E	1184	1115	0.07
28	E	1184	1115	0.07
29	E	1112	1048	8.61
29	E	1112	1048	8.61
30	E	923	870	0.06
30	E	923	870	0.06
31	E	826	778	1.80
31	E	826	778	1.80
32	E	761	717	75.54
32	E	761	717	75.54
33	E	519	489	1.77
33	E	519	489	1.77
34	E	108	101	0.79
34	E	108	101	0.79

Unscaled Zero Point Vibrational Energy (zpe) 30646.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 28875.5 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
0.14137	0.04446	0.04446

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	1.177	0.943
C3	0.000	-1.177	0.943
C4	1.177	0.000	-0.943
C5	-1.177	0.000	-0.943
C6	0.000	0.733	2.219
C7	0.000	-0.733	2.219
C8	0.733	0.000	-2.219
C9	-0.733	0.000	-2.219
H10	0.000	2.205	0.596
H11	0.000	-2.205	0.596
H12	2.205	0.000	-0.596
H13	-2.205	0.000	-0.596
H14	0.000	1.352	3.111
H15	0.000	-1.352	3.111
H16	1.352	0.000	-3.111
H17	-1.352	0.000	-3.111

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5080	1.5080	1.5080	1.5080	2.3372	2.3372	2.3372	2.3372	2.2840	2.2840	2.2840	2.2840	3.3919	3.3919	3.3919	3.3919
C2	1.5080		2.3540	2.5150	2.5150	1.3516	2.2973	3.4527	3.4527	1.0846	3.3994	2.9351	2.9351	2.1751	3.3312	4.4322	4.4322
C3	1.5080	2.3540		2.5150	2.5150	2.2973	1.3516	3.4527	3.4527	3.3994	1.0846	2.9351	2.9351	3.3312	2.1751	4.4322	4.4322
C4	1.5080	2.5150	2.5150		2.3540	3.4527	3.4527	1.3516	2.2973	2.9351	2.9351	1.0846	3.3994	4.4322	4.4322	2.1751	3.3312
C5	1.5080	2.5150	2.5150	2.3540		3.4527	3.4527	2.2973	1.3516	2.9351	2.9351	3.3994	1.0846	4.4322	4.4322	3.3312	2.1751
C6	2.3372	1.3516	2.2973	3.4527	3.4527		1.4659	4.5580	4.5580	2.1909	3.3562	3.6505	3.6505	1.0854	2.2677	5.5475	5.5475
C7	2.3372	2.2973	1.3516	3.4527	3.4527	1.4659		4.5580	4.5580	3.3562	2.1909	3.6505	3.6505	2.2677	1.0854	5.5475	5.5475
C8	2.3372	3.4527	3.4527	1.3516	2.2973	4.5580	4.5580		1.4659	3.6505	3.6505	2.1909	3.3562	5.5475	5.5475	1.0854	2.2677
C9	2.3372	3.4527	3.4527	2.2973	1.3516	4.5580	4.5580	1.4659		3.6505	3.6505	3.3562	2.1909	5.5475	5.5475	2.2677	1.0854
H10	2.2840	1.0846	3.3994	2.9351	2.9351	2.1909	3.3562	3.6505	3.6505		4.4095	3.3383	3.3383	2.6550	4.3559	4.5201	4.5201
H11	2.2840	3.3994	1.0846	2.9351	2.9351	3.3562	2.1909	3.6505	3.6505	4.4095		3.3383	3.3383	4.3559	2.6550	4.5201	4.5201
H12	2.2840	2.9351	2.9351	1.0846	3.3994	3.6505	3.6505	2.1909	3.3562	3.3383	3.3383		4.4095	4.5201	4.5201	2.6550	4.3559
H13	2.2840	2.9351	2.9351	3.3994	1.0846	3.6505	3.6505	3.3562	2.1909	3.3383	3.3383	4.4095		4.5201	4.5201	4.3559	2.6550
H14	3.3919	2.1751	3.3312	4.4322	4.4322	1.0854	2.2677	5.5475	5.5475	2.6550	4.3559	4.5201	4.5201		2.7044	6.5087	6.5087
H15	3.3919	3.3312	2.1751	4.4322	4.4322	2.2677	1.0854	5.5475	5.5475	4.3559	2.6550	4.5201	4.5201	2.7044		6.5087	6.5087
H16	3.3919	4.4322	4.4322	2.1751	3.3312	5.5475	5.5475	1.0854	2.2677	4.5201	4.5201	2.6550	4.3559	6.5087	6.5087		2.7044
H17	3.3919	4.4322	4.4322	3.3312	2.1751	5.5475	5.5475	2.2677	1.0854	4.5201	4.5201	4.3559	2.6550	6.5087	6.5087	2.7044

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	109.515	C1	C2	H10	122.682
C1	C3	C7	109.515	C1	C3	H11	122.682
C1	C4	C8	109.515	C1	C4	H12	122.682
C1	C5	C9	109.515	C1	C5	H13	122.682
C2	C1	C3	102.613	C2	C1	C4	113.005
C2	C1	C5	113.005	C2	C6	C7	109.178
C2	C6	H14	126.037	C3	C1	C4	113.005
C3	C1	C5	113.005	C3	C7	C6	109.178
C3	C7	H15	126.037	C4	C1	C5	102.613
C4	C8	C9	109.178	C4	C8	H16	126.037
C5	C9	C8	109.178	C5	C9	H17	126.037
C6	C2	H10	127.803	C6	C7	H15	124.785
C7	C3	H11	127.803	C7	C6	H14	124.785
C8	C4	H12	127.803	C8	C9	H17	124.785
C9	C5	H13	127.803	C9	C8	H16	124.785

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)