CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-346.873078
Energy at 298.15K	-346.880954
HF Energy	-345.459964
Nuclear repulsion energy	396.477278

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3102	0.00
2	A₁	3245	3078	0.00
3	A₁	1550	1470	0.00
4	A₁	1396	1325	0.00
5	A₁	1101	1044	0.00
6	A₁	1025	972	0.00
7	A₁	877	832	0.00
8	A₁	445	422	0.00
9	A₂	915	868	0.00
10	A₂	698	662	0.00
11	A₂	518	491	0.00
12	B₁	922	874	0.00
13	B₁	748	710	0.00
14	B₁	619	587	0.00
15	B₁	220	209	0.00
16	B₂	3268	3100	17.44
17	B₂	3244	3077	6.56
18	B₂	1536	1457	7.94
19	B₂	1404	1331	0.77
20	B₂	1216	1154	10.56
21	B₂	1065	1010	9.88
22	B₂	1004	953	17.96
23	B₂	830	788	6.49
24	E	3263	3095	9.72
24	E	3263	3095	9.72
25	E	3235	3069	3.46
25	E	3235	3069	3.46
26	E	1608	1525	0.09
26	E	1608	1525	0.09
27	E	1302	1235	0.84
27	E	1302	1235	0.84
28	E	1163	1104	0.25
28	E	1163	1104	0.25
29	E	1087	1031	9.54
29	E	1087	1031	9.54
30	E	927	880	0.07
30	E	927	880	0.07
31	E	818	776	1.97
31	E	818	776	1.97
32	E	751	712	83.98
32	E	751	712	83.98
33	E	515	489	2.06
33	E	515	489	2.06
34	E	105	99	0.75
34	E	105	99	0.75

Unscaled Zero Point Vibrational Energy (zpe) 30329.5 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 28770.5 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/6-311G**

A	B	C
0.14086	0.04435	0.04435

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.179	0.943
C3	0.000	-1.179	0.943
C4	1.179	0.000	-0.943
C5	-1.179	0.000	-0.943
C6	0.000	0.735	2.223
C7	0.000	-0.735	2.223
C8	0.735	0.000	-2.223
C9	-0.735	0.000	-2.223
H10	0.000	2.205	0.595
H11	0.000	-2.205	0.595
H12	2.205	0.000	-0.595
H13	-2.205	0.000	-0.595
H14	0.000	1.356	3.112
H15	0.000	-1.356	3.112
H16	1.356	0.000	-3.112
H17	-1.356	0.000	-3.112

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5096	1.5096	1.5096	1.5096	2.3411	2.3411	2.3411	2.3411	2.2842	2.2842	2.2842	2.2842	3.3943	3.3943	3.3943	3.3943
C2	1.5096		2.3580	2.5171	2.5171	1.3547	2.3025	3.4570	3.4570	1.0838	3.4023	2.9356	2.9356	2.1761	3.3362	4.4349	4.4349
C3	1.5096	2.3580		2.5171	2.5171	2.3025	1.3547	3.4570	3.4570	3.4023	1.0838	2.9356	2.9356	3.3362	2.1761	4.4349	4.4349
C4	1.5096	2.5171	2.5171		2.3580	3.4570	3.4570	1.3547	2.3025	2.9356	2.9356	1.0838	3.4023	4.4349	4.4349	2.1761	3.3362
C5	1.5096	2.5171	2.5171	2.3580		3.4570	3.4570	2.3025	1.3547	2.9356	2.9356	3.4023	1.0838	4.4349	4.4349	3.3362	2.1761
C6	2.3411	1.3547	2.3025	3.4570	3.4570		1.4701	4.5653	4.5653	2.1936	3.3610	3.6527	3.6527	1.0844	2.2722	5.5529	5.5529
C7	2.3411	2.3025	1.3547	3.4570	3.4570	1.4701		4.5653	4.5653	3.3610	2.1936	3.6527	3.6527	2.2722	1.0844	5.5529	5.5529
C8	2.3411	3.4570	3.4570	1.3547	2.3025	4.5653	4.5653		1.4701	3.6527	3.6527	2.1936	3.3610	5.5529	5.5529	1.0844	2.2722
C9	2.3411	3.4570	3.4570	2.3025	1.3547	4.5653	4.5653	1.4701		3.6527	3.6527	3.3610	2.1936	5.5529	5.5529	2.2722	1.0844
H10	2.2842	1.0838	3.4023	2.9356	2.9356	2.1936	3.3610	3.6527	3.6527		4.4108	3.3380	3.3380	2.6565	4.3610	4.5211	4.5211
H11	2.2842	3.4023	1.0838	2.9356	2.9356	3.3610	2.1936	3.6527	3.6527	4.4108		3.3380	3.3380	4.3610	2.6565	4.5211	4.5211
H12	2.2842	2.9356	2.9356	1.0838	3.4023	3.6527	3.6527	2.1936	3.3610	3.3380	3.3380		4.4108	4.5211	4.5211	2.6565	4.3610
H13	2.2842	2.9356	2.9356	3.4023	1.0838	3.6527	3.6527	3.3610	2.1936	3.3380	3.3380	4.4108		4.5211	4.5211	4.3610	2.6565
H14	3.3943	2.1761	3.3362	4.4349	4.4349	1.0844	2.2722	5.5529	5.5529	2.6565	4.3610	4.5211	4.5211		2.7119	6.5122	6.5122
H15	3.3943	3.3362	2.1761	4.4349	4.4349	2.2722	1.0844	5.5529	5.5529	4.3610	2.6565	4.5211	4.5211	2.7119		6.5122	6.5122
H16	3.3943	4.4349	4.4349	2.1761	3.3362	5.5529	5.5529	1.0844	2.2722	4.5211	4.5211	2.6565	4.3610	6.5122	6.5122		2.7119
H17	3.3943	4.4349	4.4349	3.3362	2.1761	5.5529	5.5529	2.2722	1.0844	4.5211	4.5211	4.3610	2.6565	6.5122	6.5122	2.7119

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	109.519	C1	C2	H10	122.616
C1	C3	C7	109.519	C1	C3	H11	122.616
C1	C4	C8	109.519	C1	C4	H12	122.616
C1	C5	C9	109.519	C1	C5	H13	122.616
C2	C1	C3	102.702	C2	C1	C4	112.958
C2	C1	C5	112.958	C2	C6	C7	109.130
C2	C6	H14	125.940	C3	C1	C4	112.958
C3	C1	C5	112.958	C3	C7	C6	109.130
C3	C7	H15	125.940	C4	C1	C5	102.702
C4	C8	C9	109.130	C4	C8	H16	125.940
C5	C9	C8	109.130	C5	C9	H17	125.940
C6	C2	H10	127.865	C6	C7	H15	124.930
C7	C3	H11	127.865	C7	C6	H14	124.930
C8	C4	H12	127.865	C8	C9	H17	124.930
C9	C5	H13	127.865	C9	C8	H16	124.930

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/6-311G**

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/6-311G**

States and conformations

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