CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-344.265516
Energy at 298.15K	-344.273359
HF Energy	-343.454949
Nuclear repulsion energy	392.102575

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3122	0.00
2	A₁	3239	3093	0.00
3	A₁	1523	1454	0.00
4	A₁	1398	1335	0.00
5	A₁	1153	1101	0.00
6	A₁	955	912	0.00
7	A₁	864	825	0.00
8	A₁	441	421	0.00
9	A₂	892	852	0.00
10	A₂	709	677	0.00
11	A₂	524	501	0.00
12	B₁	899	859	0.00
13	B₁	753	719	0.00
14	B₁	631	603	0.00
15	B₁	228	217	0.00
16	B₂	3268	3120	16.93
17	B₂	3239	3092	6.92
18	B₂	1505	1437	7.02
19	B₂	1398	1335	0.13
20	B₂	1219	1164	3.51
21	B₂	1080	1031	19.71
22	B₂	942	899	7.53
23	B₂	844	806	13.48
24	E	3259	3112	10.22
24	E	3259	3112	10.22
25	E	3229	3084	2.81
25	E	3229	3084	2.81
26	E	1579	1508	0.45
26	E	1579	1508	0.45
27	E	1339	1278	1.75
27	E	1339	1278	1.75
28	E	1166	1113	0.54
28	E	1166	1113	0.54
29	E	1068	1020	9.90
29	E	1068	1020	9.90
30	E	922	881	0.08
30	E	922	881	0.08
31	E	846	808	0.08
31	E	846	808	0.08
32	E	740	707	89.80
32	E	740	707	89.80
33	E	510	487	2.68
33	E	510	487	2.68
34	E	104	99	1.06
34	E	104	99	1.06

Unscaled Zero Point Vibrational Energy (zpe) 30248.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 28881.3 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 MP2=FULL/3-21G

A	B	C
0.13722	0.04328	0.04328

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

Geometric Data calculated at MP2=FULL/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	1.195	0.963
C3	0.000	-1.195	0.963
C4	1.195	0.000	-0.963
C5	-1.195	0.000	-0.963
C6	0.000	0.749	2.247
C7	0.000	-0.749	2.247
C8	0.749	0.000	-2.247
C9	-0.749	0.000	-2.247
H10	0.000	2.220	0.613
H11	0.000	-2.220	0.613
H12	2.220	0.000	-0.613
H13	-2.220	0.000	-0.613
H14	0.000	1.361	3.140
H15	0.000	-1.361	3.140
H16	1.361	0.000	-3.140
H17	-1.361	0.000	-3.140

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5349	1.5349	1.5349	1.5349	2.3682	2.3682	2.3682	2.3682	2.3034	2.3034	2.3034	2.3034	3.4228	3.4228	3.4228	3.4228
C2	1.5349		2.3907	2.5624	2.5624	1.3593	2.3299	3.5058	3.5058	1.0829	3.4335	2.9736	2.9736	2.1840	3.3585	4.4854	4.4854
C3	1.5349	2.3907		2.5624	2.5624	2.3299	1.3593	3.5058	3.5058	3.4335	1.0829	2.9736	2.9736	3.3585	2.1840	4.4854	4.4854
C4	1.5349	2.5624	2.5624		2.3907	3.5058	3.5058	1.3593	2.3299	2.9736	2.9736	1.0829	3.4335	4.4854	4.4854	2.1840	3.3585
C5	1.5349	2.5624	2.5624	2.3907		3.5058	3.5058	2.3299	1.3593	2.9736	2.9736	3.4335	1.0829	4.4854	4.4854	3.3585	2.1840
C6	2.3682	1.3593	2.3299	3.5058	3.5058		1.4978	4.6165	4.6165	2.1984	3.3888	3.6972	3.6972	1.0835	2.2918	5.6067	5.6067
C7	2.3682	2.3299	1.3593	3.5058	3.5058	1.4978		4.6165	4.6165	3.3888	2.1984	3.6972	3.6972	2.2918	1.0835	5.6067	5.6067
C8	2.3682	3.5058	3.5058	1.3593	2.3299	4.6165	4.6165		1.4978	3.6972	3.6972	2.1984	3.3888	5.6067	5.6067	1.0835	2.2918
C9	2.3682	3.5058	3.5058	2.3299	1.3593	4.6165	4.6165	1.4978		3.6972	3.6972	3.3888	2.1984	5.6067	5.6067	2.2918	1.0835
H10	2.3034	1.0829	3.4335	2.9736	2.9736	2.1984	3.3888	3.6972	3.6972		4.4405	3.3710	3.3710	2.6691	4.3835	4.5687	4.5687
H11	2.3034	3.4335	1.0829	2.9736	2.9736	3.3888	2.1984	3.6972	3.6972	4.4405		3.3710	3.3710	4.3835	2.6691	4.5687	4.5687
H12	2.3034	2.9736	2.9736	1.0829	3.4335	3.6972	3.6972	2.1984	3.3888	3.3710	3.3710		4.4405	4.5687	4.5687	2.6691	4.3835
H13	2.3034	2.9736	2.9736	3.4335	1.0829	3.6972	3.6972	3.3888	2.1984	3.3710	3.3710	4.4405		4.5687	4.5687	4.3835	2.6691
H14	3.4228	2.1840	3.3585	4.4854	4.4854	1.0835	2.2918	5.6067	5.6067	2.6691	4.3835	4.5687	4.5687		2.7228	6.5694	6.5694
H15	3.4228	3.3585	2.1840	4.4854	4.4854	2.2918	1.0835	5.6067	5.6067	4.3835	2.6691	4.5687	4.5687	2.7228		6.5694	6.5694
H16	3.4228	4.4854	4.4854	2.1840	3.3585	5.6067	5.6067	1.0835	2.2918	4.5687	4.5687	2.6691	4.3835	6.5694	6.5694		2.7228
H17	3.4228	4.4854	4.4854	3.3585	2.1840	5.6067	5.6067	2.2918	1.0835	4.5687	4.5687	4.3835	2.6691	6.5694	6.5694	2.7228

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	109.675	C1	C2	H10	122.318
C1	C3	C7	109.675	C1	C3	H11	122.318
C1	C4	C8	109.675	C1	C4	H12	122.318
C1	C5	C9	109.675	C1	C5	H13	122.318
C2	C1	C3	102.300	C2	C1	C4	113.171
C2	C1	C5	113.171	C2	C6	C7	109.175
C2	C6	H14	126.402	C3	C1	C4	113.171
C3	C1	C5	113.171	C3	C7	C6	109.175
C3	C7	H15	126.402	C4	C1	C5	102.300
C4	C8	C9	109.175	C4	C8	H16	126.402
C5	C9	C8	109.175	C5	C9	H17	126.402
C6	C2	H10	128.007	C6	C7	H15	124.423
C7	C3	H11	128.007	C7	C6	H14	124.423
C8	C4	H12	128.007	C8	C9	H17	124.423
C9	C5	H13	128.007	C9	C8	H16	124.423

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/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: MP2=FULL/3-21G

States and conformations

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