CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-346.644218
Energy at 298.15K	-346.652025
HF Energy	-345.444624
Nuclear repulsion energy	396.013349

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3097	0.00
2	A₁	3235	3074	0.00
3	A₁	1547	1470	0.00
4	A₁	1400	1331	0.00
5	A₁	1109	1053	0.00
6	A₁	1024	973	0.00
7	A₁	876	833	0.00
8	A₁	444	422	0.00
9	A₂	885	841	0.00
10	A₂	684	650	0.00
11	A₂	517	492	0.00
12	B₁	894	849	0.00
13	B₁	736	700	0.00
14	B₁	619	588	0.00
15	B₁	221	210	0.00
16	B₂	3258	3096	19.70
17	B₂	3235	3074	8.80
18	B₂	1533	1457	7.16
19	B₂	1406	1336	0.16
20	B₂	1216	1155	9.71
21	B₂	1070	1016	12.15
22	B₂	1005	955	19.85
23	B₂	830	789	6.92
24	E	3253	3091	11.58
24	E	3253	3091	11.58
25	E	3226	3065	3.49
25	E	3226	3065	3.49
26	E	1607	1527	0.30
26	E	1607	1527	0.30
27	E	1305	1240	1.20
27	E	1305	1240	1.20
28	E	1162	1104	0.07
28	E	1162	1104	0.07
29	E	1090	1036	11.23
29	E	1090	1036	11.23
30	E	907	862	0.11
30	E	907	862	0.11
31	E	818	778	1.88
31	E	818	778	1.88
32	E	744	707	95.73
32	E	744	707	95.73
33	E	514	488	2.81
33	E	514	488	2.81
34	E	106	100	0.93
34	E	106	100	0.93

Unscaled Zero Point Vibrational Energy (zpe) 30231.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 28728.7 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 MP2/6-311G*

A	B	C
0.14054	0.04424	0.04424

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

Geometric Data calculated at MP2/6-311G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.180	0.950
C3	0.000	-1.180	0.950
C4	1.180	0.000	-0.950
C5	-1.180	0.000	-0.950
C6	0.000	0.739	2.229
C7	0.000	-0.739	2.229
C8	0.739	0.000	-2.229
C9	-0.739	0.000	-2.229
H10	0.000	2.208	0.601
H11	0.000	-2.208	0.601
H12	2.208	0.000	-0.601
H13	-2.208	0.000	-0.601
H14	0.000	1.357	3.122
H15	0.000	-1.357	3.122
H16	1.357	0.000	-3.122
H17	-1.357	0.000	-3.122

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5151	1.5151	1.5151	1.5151	2.3486	2.3486	2.3486	2.3486	2.2884	2.2884	2.2884	2.2884	3.4044	3.4044	3.4044	3.4044
C2	1.5151		2.3602	2.5292	2.5292	1.3530	2.3065	3.4710	3.4710	1.0855	3.4061	2.9453	2.9453	2.1794	3.3398	4.4519	4.4519
C3	1.5151	2.3602		2.5292	2.5292	2.3065	1.3530	3.4710	3.4710	3.4061	1.0855	2.9453	2.9453	3.3398	2.1794	4.4519	4.4519
C4	1.5151	2.5292	2.5292		2.3602	3.4710	3.4710	1.3530	2.3065	2.9453	2.9453	1.0855	3.4061	4.4519	4.4519	2.1794	3.3398
C5	1.5151	2.5292	2.5292	2.3602		3.4710	3.4710	2.3065	1.3530	2.9453	2.9453	3.4061	1.0855	4.4519	4.4519	3.3398	2.1794
C6	2.3486	1.3530	2.3065	3.4710	3.4710		1.4784	4.5795	4.5795	2.1928	3.3670	3.6651	3.6651	1.0858	2.2783	5.5703	5.5703
C7	2.3486	2.3065	1.3530	3.4710	3.4710	1.4784		4.5795	4.5795	3.3670	2.1928	3.6651	3.6651	2.2783	1.0858	5.5703	5.5703
C8	2.3486	3.4710	3.4710	1.3530	2.3065	4.5795	4.5795		1.4784	3.6651	3.6651	2.1928	3.3670	5.5703	5.5703	1.0858	2.2783
C9	2.3486	3.4710	3.4710	2.3065	1.3530	4.5795	4.5795	1.4784		3.6651	3.6651	3.3670	2.1928	5.5703	5.5703	2.2783	1.0858
H10	2.2884	1.0855	3.4061	2.9453	2.9453	2.1928	3.3670	3.6651	3.6651		4.4160	3.3461	3.3461	2.6611	4.3663	4.5366	4.5366
H11	2.2884	3.4061	1.0855	2.9453	2.9453	3.3670	2.1928	3.6651	3.6651	4.4160		3.3461	3.3461	4.3663	2.6611	4.5366	4.5366
H12	2.2884	2.9453	2.9453	1.0855	3.4061	3.6651	3.6651	2.1928	3.3670	3.3461	3.3461		4.4160	4.5366	4.5366	2.6611	4.3663
H13	2.2884	2.9453	2.9453	3.4061	1.0855	3.6651	3.6651	3.3670	2.1928	3.3461	3.3461	4.4160		4.5366	4.5366	4.3663	2.6611
H14	3.4044	2.1794	3.3398	4.4519	4.4519	1.0858	2.2783	5.5703	5.5703	2.6611	4.3663	4.5366	4.5366		2.7135	6.5329	6.5329
H15	3.4044	3.3398	2.1794	4.4519	4.4519	2.2783	1.0858	5.5703	5.5703	4.3663	2.6611	4.5366	4.5366	2.7135		6.5329	6.5329
H16	3.4044	4.4519	4.4519	2.1794	3.3398	5.5703	5.5703	1.0858	2.2783	4.5366	4.5366	2.6611	4.3663	6.5329	6.5329		2.7135
H17	3.4044	4.4519	4.4519	3.3398	2.1794	5.5703	5.5703	2.2783	1.0858	4.5366	4.5366	4.3663	2.6611	6.5329	6.5329	2.7135

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	109.821	C1	C2	H10	122.405
C1	C3	C7	109.821	C1	C3	H11	122.405
C1	C4	C8	109.821	C1	C4	H12	122.405
C1	C5	C9	109.821	C1	C5	H13	122.405
C2	C1	C3	102.321	C2	C1	C4	113.160
C2	C1	C5	113.160	C2	C6	C7	109.018
C2	C6	H14	126.321	C3	C1	C4	113.160
C3	C1	C5	113.160	C3	C7	C6	109.018
C3	C7	H15	126.321	C4	C1	C5	102.321
C4	C8	C9	109.018	C4	C8	H16	126.321
C5	C9	C8	109.018	C5	C9	H17	126.321
C6	C2	H10	127.774	C6	C7	H15	124.661
C7	C3	H11	127.774	C7	C6	H14	124.661
C8	C4	H12	127.774	C8	C9	H17	124.661
C9	C5	H13	127.774	C9	C8	H16	124.661

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: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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