CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-344.122133
Energy at 298.15K	-344.130414
HF Energy	-343.460261
Nuclear repulsion energy	394.961547

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3355	3125	0.00
2	A₁	3322	3095	0.00
3	A₁	1657	1544	0.00
4	A₁	1454	1355	0.00
5	A₁	1194	1112	0.00
6	A₁	983	916	0.00
7	A₁	898	837	0.00
8	A₁	458	427	0.00
9	A₂	1005	937	0.00
10	A₂	786	732	0.00
11	A₂	553	515	0.00
12	B₁	1014	945	0.00
13	B₁	832	775	0.00
14	B₁	661	615	0.00
15	B₁	241	224	0.00
16	B₂	3352	3123	15.90
17	B₂	3321	3094	7.40
18	B₂	1640	1528	6.50
19	B₂	1455	1355	1.17
20	B₂	1273	1186	2.97
21	B₂	1119	1043	14.43
22	B₂	969	903	8.11
23	B₂	878	818	12.57
24	E	3343	3115	11.13
24	E	3343	3115	11.13
25	E	3311	3085	3.83
25	E	3311	3085	3.83
26	E	1712	1595	0.47
26	E	1712	1595	0.47
27	E	1391	1296	1.04
27	E	1391	1296	1.04
28	E	1212	1129	0.04
28	E	1212	1129	0.04
29	E	1132	1055	13.08
29	E	1132	1055	13.08
30	E	1025	954	0.04
30	E	1025	954	0.04
31	E	880	819	0.35
31	E	880	819	0.35
32	E	792	738	95.84
32	E	792	738	95.84
33	E	532	496	3.32
33	E	532	496	3.32
34	E	116	108	1.11
34	E	116	108	1.11

Unscaled Zero Point Vibrational Energy (zpe) 31655.7 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 29490.5 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 CID/3-21G

A	B	C
0.13877	0.04390	0.04390

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

Geometric Data calculated at CID/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	1.187	0.963
C3	0.000	-1.187	0.963
C4	1.187	0.000	-0.963
C5	-1.187	0.000	-0.963
C6	0.000	0.748	2.227
C7	0.000	-0.748	2.227
C8	0.748	0.000	-2.227
C9	-0.748	0.000	-2.227
H10	0.000	2.206	0.616
H11	0.000	-2.206	0.616
H12	2.206	0.000	-0.616
H13	-2.206	0.000	-0.616
H14	0.000	1.353	3.117
H15	0.000	-1.353	3.117
H16	1.353	0.000	-3.117
H17	-1.353	0.000	-3.117

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5286	1.5286	1.5286	1.5286	2.3492	2.3492	2.3492	2.3492	2.2899	2.2899	2.2899	2.2899	3.3983	3.3983	3.3983	3.3983
C2	1.5286		2.3745	2.5549	2.5549	1.3385	2.3113	3.4848	3.4848	1.0759	3.4106	2.9608	2.9608	2.1608	3.3310	4.4596	4.4596
C3	1.5286	2.3745		2.5549	2.5549	2.3113	1.3385	3.4848	3.4848	3.4106	1.0759	2.9608	2.9608	3.3310	2.1608	4.4596	4.4596
C4	1.5286	2.5549	2.5549		2.3745	3.4848	3.4848	1.3385	2.3113	2.9608	2.9608	1.0759	3.4106	4.4596	4.4596	2.1608	3.3310
C5	1.5286	2.5549	2.5549	2.3745		3.4848	3.4848	2.3113	1.3385	2.9608	2.9608	3.4106	1.0759	4.4596	4.4596	3.3310	2.1608
C6	2.3492	1.3385	2.3113	3.4848	3.4848		1.4952	4.5779	4.5779	2.1730	3.3642	3.6749	3.6749	1.0766	2.2816	5.5635	5.5635
C7	2.3492	2.3113	1.3385	3.4848	3.4848	1.4952		4.5779	4.5779	3.3642	2.1730	3.6749	3.6749	2.2816	1.0766	5.5635	5.5635
C8	2.3492	3.4848	3.4848	1.3385	2.3113	4.5779	4.5779		1.4952	3.6749	3.6749	2.1730	3.3642	5.5635	5.5635	1.0766	2.2816
C9	2.3492	3.4848	3.4848	2.3113	1.3385	4.5779	4.5779	1.4952		3.6749	3.6749	3.3642	2.1730	5.5635	5.5635	2.2816	1.0766
H10	2.2899	1.0759	3.4106	2.9608	2.9608	2.1730	3.3642	3.6749	3.6749		4.4112	3.3535	3.3535	2.6428	4.3500	4.5421	4.5421
H11	2.2899	3.4106	1.0759	2.9608	2.9608	3.3642	2.1730	3.6749	3.6749	4.4112		3.3535	3.3535	4.3500	2.6428	4.5421	4.5421
H12	2.2899	2.9608	2.9608	1.0759	3.4106	3.6749	3.6749	2.1730	3.3642	3.3535	3.3535		4.4112	4.5421	4.5421	2.6428	4.3500
H13	2.2899	2.9608	2.9608	3.4106	1.0759	3.6749	3.6749	3.3642	2.1730	3.3535	3.3535	4.4112		4.5421	4.5421	4.3500	2.6428
H14	3.3983	2.1608	3.3310	4.4596	4.4596	1.0766	2.2816	5.5635	5.5635	2.6428	4.3500	4.5421	4.5421		2.7064	6.5216	6.5216
H15	3.3983	3.3310	2.1608	4.4596	4.4596	2.2816	1.0766	5.5635	5.5635	4.3500	2.6428	4.5421	4.5421	2.7064		6.5216	6.5216
H16	3.3983	4.4596	4.4596	2.1608	3.3310	5.5635	5.5635	1.0766	2.2816	4.5421	4.5421	2.6428	4.3500	6.5216	6.5216		2.7064
H17	3.3983	4.4596	4.4596	3.3310	2.1608	5.5635	5.5635	2.2816	1.0766	4.5421	4.5421	4.3500	2.6428	6.5216	6.5216	2.7064

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	109.867	C1	C2	H10	122.137
C1	C3	C7	109.867	C1	C3	H11	122.137
C1	C4	C8	109.867	C1	C4	H12	122.137
C1	C5	C9	109.867	C1	C5	H13	122.137
C2	C1	C3	101.917	C2	C1	C4	113.375
C2	C1	C5	113.375	C2	C6	C7	109.175
C2	C6	H14	126.599	C3	C1	C4	113.375
C3	C1	C5	113.375	C3	C7	C6	109.175
C3	C7	H15	126.599	C4	C1	C5	101.917
C4	C8	C9	109.175	C4	C8	H16	126.599
C5	C9	C8	109.175	C5	C9	H17	126.599
C6	C2	H10	127.997	C6	C7	H15	124.226
C7	C3	H11	127.997	C7	C6	H14	124.226
C8	C4	H12	127.997	C8	C9	H17	124.226
C9	C5	H13	127.997	C9	C8	H16	124.226

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: CID/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: CID/3-21G

States and conformations

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