CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-344.318463
Energy at 298.15K	-344.326300
HF Energy	-343.454137
Nuclear repulsion energy	390.927619

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3097	0.00
2	A₁	3192	3068	0.00
3	A₁	1553	1492	0.00
4	A₁	1391	1337	0.00
5	A₁	1146	1101	0.00
6	A₁	932	896	0.00
7	A₁	857	824	0.00
8	A₁	438	421	0.00
9	A₂	905	870	0.00
10	A₂	722	693	0.00
11	A₂	517	497	0.00
12	B₁	914	878	0.00
13	B₁	764	734	0.00
14	B₁	621	597	0.00
15	B₁	229	220	0.00
16	B₂	3221	3096	16.87
17	B₂	3191	3067	10.20
18	B₂	1540	1480	4.23
19	B₂	1391	1337	1.09
20	B₂	1214	1167	1.85
21	B₂	1073	1031	11.47
22	B₂	919	884	5.44
23	B₂	841	808	10.93
24	E	3212	3087	14.27
24	E	3212	3087	14.27
25	E	3182	3058	3.03
25	E	3182	3058	3.03
26	E	1607	1544	0.31
26	E	1607	1544	0.31
27	E	1333	1281	1.05
27	E	1333	1281	1.05
28	E	1160	1115	0.08
28	E	1160	1115	0.08
29	E	1076	1034	10.23
29	E	1076	1034	10.23
30	E	931	895	0.05
30	E	931	895	0.05
31	E	843	810	0.28
31	E	843	810	0.28
32	E	736	707	83.33
32	E	736	707	83.33
33	E	504	485	3.11
33	E	504	485	3.11
34	E	114	110	0.92
34	E	114	110	0.92

Unscaled Zero Point Vibrational Energy (zpe) 30092.9 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 28922.3 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/3-21G*

A	B	C
0.13627	0.04298	0.04298

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

Geometric Data calculated at QCISD/3-21G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.198	0.971
C3	0.000	-1.198	0.971
C4	1.198	0.000	-0.971
C5	-1.198	0.000	-0.971
C6	0.000	0.754	2.253
C7	0.000	-0.754	2.253
C8	0.754	0.000	-2.253
C9	-0.754	0.000	-2.253
H10	0.000	2.226	0.620
H11	0.000	-2.226	0.620
H12	2.226	0.000	-0.620
H13	-2.226	0.000	-0.620
H14	0.000	1.366	3.151
H15	0.000	-1.366	3.151
H16	1.366	0.000	-3.151
H17	-1.366	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		1.5421	1.5421	1.5421	1.5421	2.3755	2.3755	2.3755	2.3755	2.3105	2.3105	2.3105	2.3105	3.4341	3.4341	3.4341	3.4341
C2	1.5421		2.3962	2.5771	2.5771	1.3563	2.3355	3.5206	3.5206	1.0860	3.4419	2.9866	2.9866	2.1864	3.3654	4.5044	4.5044
C3	1.5421	2.3962		2.5771	2.5771	2.3355	1.3563	3.5206	3.5206	3.4419	1.0860	2.9866	2.9866	3.3654	2.1864	4.5044	4.5044
C4	1.5421	2.5771	2.5771		2.3962	3.5206	3.5206	1.3563	2.3355	2.9866	2.9866	1.0860	3.4419	4.5044	4.5044	2.1864	3.3654
C5	1.5421	2.5771	2.5771	2.3962		3.5206	3.5206	2.3355	1.3563	2.9866	2.9866	3.4419	1.0860	4.5044	4.5044	3.3654	2.1864
C6	2.3755	1.3563	2.3355	3.5206	3.5206		1.5086	4.6296	4.6296	2.1980	3.3981	3.7113	3.7113	1.0867	2.3026	5.6241	5.6241
C7	2.3755	2.3355	1.3563	3.5206	3.5206	1.5086		4.6296	4.6296	3.3981	2.1980	3.7113	3.7113	2.3026	1.0867	5.6241	5.6241
C8	2.3755	3.5206	3.5206	1.3563	2.3355	4.6296	4.6296		1.5086	3.7113	3.7113	2.1980	3.3981	5.6241	5.6241	1.0867	2.3026
C9	2.3755	3.5206	3.5206	2.3355	1.3563	4.6296	4.6296	1.5086		3.7113	3.7113	3.3981	2.1980	5.6241	5.6241	2.3026	1.0867
H10	2.3105	1.0860	3.4419	2.9866	2.9866	2.1980	3.3981	3.7113	3.7113		4.4517	3.3831	3.3831	2.6731	4.3939	4.5866	4.5866
H11	2.3105	3.4419	1.0860	2.9866	2.9866	3.3981	2.1980	3.7113	3.7113	4.4517		3.3831	3.3831	4.3939	2.6731	4.5866	4.5866
H12	2.3105	2.9866	2.9866	1.0860	3.4419	3.7113	3.7113	2.1980	3.3981	3.3831	3.3831		4.4517	4.5866	4.5866	2.6731	4.3939
H13	2.3105	2.9866	2.9866	3.4419	1.0860	3.7113	3.7113	3.3981	2.1980	3.3831	3.3831	4.4517		4.5866	4.5866	4.3939	2.6731
H14	3.4341	2.1864	3.3654	4.5044	4.5044	1.0867	2.3026	5.6241	5.6241	2.6731	4.3939	4.5866	4.5866		2.7317	6.5910	6.5910
H15	3.4341	3.3654	2.1864	4.5044	4.5044	2.3026	1.0867	5.6241	5.6241	4.3939	2.6731	4.5866	4.5866	2.7317		6.5910	6.5910
H16	3.4341	4.5044	4.5044	2.1864	3.3654	5.6241	5.6241	1.0867	2.3026	4.5866	4.5866	2.6731	4.3939	6.5910	6.5910		2.7317
H17	3.4341	4.5044	4.5044	3.3654	2.1864	5.6241	5.6241	2.3026	1.0867	4.5866	4.5866	4.3939	2.6731	6.5910	6.5910	2.7317

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	109.919	C1	C2	H10	122.119
C1	C3	C7	109.919	C1	C3	H11	122.119
C1	C4	C8	109.919	C1	C4	H12	122.119
C1	C5	C9	109.919	C1	C5	H13	122.119
C2	C1	C3	101.961	C2	C1	C4	113.352
C2	C1	C5	113.352	C2	C6	C7	109.101
C2	C6	H14	126.652	C3	C1	C4	113.352
C3	C1	C5	113.352	C3	C7	C6	109.101
C3	C7	H15	126.652	C4	C1	C5	101.961
C4	C8	C9	109.101	C4	C8	H16	126.652
C5	C9	C8	109.101	C5	C9	H17	126.652
C6	C2	H10	127.963	C6	C7	H15	124.248
C7	C3	H11	127.963	C7	C6	H14	124.248
C8	C4	H12	127.963	C8	C9	H17	124.248
C9	C5	H13	127.963	C9	C8	H16	124.248

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/3-21G*

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/3-21G*

States and conformations

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