CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-346.638041
Energy at 298.15K
HF Energy	-345.400944
Nuclear repulsion energy	396.174823

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.14058	0.04413	0.04413

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

Geometric Data calculated at MP3/6-31+G**

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	0.958
C3	0.000	-1.180	0.958
C4	1.180	0.000	-0.958
C5	-1.180	0.000	-0.958
C6	0.000	0.740	2.229
C7	0.000	-0.740	2.229
C8	0.740	0.000	-2.229
C9	-0.740	0.000	-2.229
H10	0.000	2.203	0.616
H11	0.000	-2.203	0.616
H12	2.203	0.000	-0.616
H13	-2.203	0.000	-0.616
H14	0.000	1.352	3.118
H15	0.000	-1.352	3.118
H16	1.352	0.000	-3.118
H17	-1.352	0.000	-3.118

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5197	1.5197	1.5197	1.5197	2.3484	2.3484	2.3484	2.3484	2.2875	2.2875	2.2875	2.2875	3.3985	3.3985	3.3985	3.3985
C2	1.5197		2.3599	2.5403	2.5403	1.3449	2.3027	3.4775	3.4775	1.0787	3.4002	2.9532	2.9532	2.1672	3.3282	4.4532	4.4532
C3	1.5197	2.3599		2.5403	2.5403	2.3027	1.3449	3.4775	3.4775	3.4002	1.0787	2.9532	2.9532	3.3282	2.1672	4.4532	4.4532
C4	1.5197	2.5403	2.5403		2.3599	3.4775	3.4775	1.3449	2.3027	2.9532	2.9532	1.0787	3.4002	4.4532	4.4532	2.1672	3.3282
C5	1.5197	2.5403	2.5403	2.3599		3.4775	3.4775	2.3027	1.3449	2.9532	2.9532	3.4002	1.0787	4.4532	4.4532	3.3282	2.1672
C6	2.3484	1.3449	2.3027	3.4775	3.4775		1.4804	4.5786	4.5786	2.1775	3.3562	3.6731	3.6731	1.0794	2.2732	5.5644	5.5644
C7	2.3484	2.3027	1.3449	3.4775	3.4775	1.4804		4.5786	4.5786	3.3562	2.1775	3.6731	3.6731	2.2732	1.0794	5.5644	5.5644
C8	2.3484	3.4775	3.4775	1.3449	2.3027	4.5786	4.5786		1.4804	3.6731	3.6731	2.1775	3.3562	5.5644	5.5644	1.0794	2.2732
C9	2.3484	3.4775	3.4775	2.3027	1.3449	4.5786	4.5786	1.4804		3.6731	3.6731	3.3562	2.1775	5.5644	5.5644	2.2732	1.0794
H10	2.2875	1.0787	3.4002	2.9532	2.9532	2.1775	3.3562	3.6731	3.6731		4.4061	3.3501	3.3501	2.6432	4.3472	4.5411	4.5411
H11	2.2875	3.4002	1.0787	2.9532	2.9532	3.3562	2.1775	3.6731	3.6731	4.4061		3.3501	3.3501	4.3472	2.6432	4.5411	4.5411
H12	2.2875	2.9532	2.9532	1.0787	3.4002	3.6731	3.6731	2.1775	3.3562	3.3501	3.3501		4.4061	4.5411	4.5411	2.6432	4.3472
H13	2.2875	2.9532	2.9532	3.4002	1.0787	3.6731	3.6731	3.3562	2.1775	3.3501	3.3501	4.4061		4.5411	4.5411	4.3472	2.6432
H14	3.3985	2.1672	3.3282	4.4532	4.4532	1.0794	2.2732	5.5644	5.5644	2.6432	4.3472	4.5411	4.5411		2.7035	6.5225	6.5225
H15	3.3985	3.3282	2.1672	4.4532	4.4532	2.2732	1.0794	5.5644	5.5644	4.3472	2.6432	4.5411	4.5411	2.7035		6.5225	6.5225
H16	3.3985	4.4532	4.4532	2.1672	3.3282	5.5644	5.5644	1.0794	2.2732	4.5411	4.5411	2.6432	4.3472	6.5225	6.5225		2.7035
H17	3.3985	4.4532	4.4532	3.3282	2.1672	5.5644	5.5644	2.2732	1.0794	4.5411	4.5411	4.3472	2.6432	6.5225	6.5225	2.7035

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	109.980	C1	C2	H10	122.455
C1	C3	C7	109.980	C1	C3	H11	122.455
C1	C4	C8	109.980	C1	C4	H12	122.455
C1	C5	C9	109.980	C1	C5	H13	122.455
C2	C1	C3	101.872	C2	C1	C4	113.399
C2	C1	C5	113.399	C2	C6	C7	109.084
C2	C6	H14	126.403	C3	C1	C4	113.399
C3	C1	C5	113.399	C3	C7	C6	109.084
C3	C7	H15	126.403	C4	C1	C5	101.872
C4	C8	C9	109.084	C4	C8	H16	126.403
C5	C9	C8	109.084	C5	C9	H17	126.403
C6	C2	H10	127.566	C6	C7	H15	124.513
C7	C3	H11	127.566	C7	C6	H14	124.513
C8	C4	H12	127.566	C8	C9	H17	124.513
C9	C5	H13	127.566	C9	C8	H16	124.513

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: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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