CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-347.645896
Energy at 298.15K	-347.653623
HF Energy	-347.645896
Nuclear repulsion energy	393.928525

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3146	0.00
2	A₁	3126	3117	0.00
3	A₁	1507	1503	0.00
4	A₁	1349	1345	0.00
5	A₁	1083	1080	0.00
6	A₁	971	968	0.00
7	A₁	835	833	0.00
8	A₁	426	425	0.00
9	A₂	913	910	0.00
10	A₂	688	686	0.00
11	A₂	513	511	0.00
12	B₁	919	916	0.00
13	B₁	740	738	0.00
14	B₁	604	602	0.00
15	B₁	214	213	0.00
16	B₂	3153	3144	12.09
17	B₂	3125	3116	25.05
18	B₂	1483	1478	10.37
19	B₂	1345	1341	0.92
20	B₂	1155	1152	4.56
21	B₂	1020	1017	10.66
22	B₂	951	948	21.61
23	B₂	803	800	11.67
24	E	3150	3140	12.54
24	E	3150	3140	12.54
25	E	3114	3105	6.65
25	E	3114	3105	6.65
26	E	1572	1568	0.02
26	E	1572	1568	0.02
27	E	1266	1262	0.92
27	E	1266	1262	0.92
28	E	1105	1102	0.71
28	E	1105	1102	0.71
29	E	1035	1032	11.46
29	E	1035	1032	11.46
30	E	918	915	0.01
30	E	918	915	0.01
31	E	798	795	0.68
31	E	798	795	0.68
32	E	727	725	71.07
32	E	727	725	71.07
33	E	500	499	1.91
33	E	500	499	1.91
34	E	117	117	0.69
34	E	117	117	0.69

Unscaled Zero Point Vibrational Energy (zpe) 29340.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 29252.1 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 BLYP/cc-pVTZ

A	B	C
0.13949	0.04353	0.04353

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.186	0.966
C3	0.000	-1.186	0.966
C4	1.186	0.000	-0.966
C5	-1.186	0.000	-0.966
C6	0.000	0.737	2.240
C7	0.000	-0.737	2.240
C8	0.737	0.000	-2.240
C9	-0.737	0.000	-2.240
H10	0.000	2.216	0.625
H11	0.000	-2.216	0.625
H12	2.216	0.000	-0.625
H13	-2.216	0.000	-0.625
H14	0.000	1.355	3.134
H15	0.000	-1.355	3.134
H16	1.355	0.000	-3.134
H17	-1.355	0.000	-3.134

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5299	1.5299	1.5299	1.5299	2.3584	2.3584	2.3584	2.3584	2.3023	2.3023	2.3023	2.3023	3.4145	3.4145	3.4145	3.4145
C2	1.5299		2.3726	2.5587	2.5587	1.3509	2.3075	3.4972	3.4972	1.0845	3.4192	2.9746	2.9746	2.1749	3.3404	4.4783	4.4783
C3	1.5299	2.3726		2.5587	2.5587	2.3075	1.3509	3.4972	3.4972	3.4192	1.0845	2.9746	2.9746	3.3404	2.1749	4.4783	4.4783
C4	1.5299	2.5587	2.5587		2.3726	3.4972	3.4972	1.3509	2.3075	2.9746	2.9746	1.0845	3.4192	4.4783	4.4783	2.1749	3.3404
C5	1.5299	2.5587	2.5587	2.3726		3.4972	3.4972	2.3075	1.3509	2.9746	2.9746	3.4192	1.0845	4.4783	4.4783	3.3404	2.1749
C6	2.3584	1.3509	2.3075	3.4972	3.4972		1.4750	4.6001	4.6001	2.1895	3.3661	3.6963	3.6963	1.0865	2.2753	5.5914	5.5914
C7	2.3584	2.3075	1.3509	3.4972	3.4972	1.4750		4.6001	4.6001	3.3661	2.1895	3.6963	3.6963	2.2753	1.0865	5.5914	5.5914
C8	2.3584	3.4972	3.4972	1.3509	2.3075	4.6001	4.6001		1.4750	3.6963	3.6963	2.1895	3.3661	5.5914	5.5914	1.0865	2.2753
C9	2.3584	3.4972	3.4972	2.3075	1.3509	4.6001	4.6001	1.4750		3.6963	3.6963	3.3661	2.1895	5.5914	5.5914	2.2753	1.0865
H10	2.3023	1.0845	3.4192	2.9746	2.9746	2.1895	3.3661	3.6963	3.6963		4.4316	3.3737	3.3737	2.6529	4.3641	4.5692	4.5692
H11	2.3023	3.4192	1.0845	2.9746	2.9746	3.3661	2.1895	3.6963	3.6963	4.4316		3.3737	3.3737	4.3641	2.6529	4.5692	4.5692
H12	2.3023	2.9746	2.9746	1.0845	3.4192	3.6963	3.6963	2.1895	3.3661	3.3737	3.3737		4.4316	4.5692	4.5692	2.6529	4.3641
H13	2.3023	2.9746	2.9746	3.4192	1.0845	3.6963	3.6963	3.3661	2.1895	3.3737	3.3737	4.4316		4.5692	4.5692	4.3641	2.6529
H14	3.4145	2.1749	3.3404	4.4783	4.4783	1.0865	2.2753	5.5914	5.5914	2.6529	4.3641	4.5692	4.5692		2.7094	6.5549	6.5549
H15	3.4145	3.3404	2.1749	4.4783	4.4783	2.2753	1.0865	5.5914	5.5914	4.3641	2.6529	4.5692	4.5692	2.7094		6.5549	6.5549
H16	3.4145	4.4783	4.4783	2.1749	3.3404	5.5914	5.5914	1.0865	2.2753	4.5692	4.5692	2.6529	4.3641	6.5549	6.5549		2.7094
H17	3.4145	4.4783	4.4783	3.3404	2.1749	5.5914	5.5914	2.2753	1.0865	4.5692	4.5692	4.3641	2.6529	6.5549	6.5549	2.7094

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	109.751	C1	C2	H10	122.519
C1	C3	C7	109.751	C1	C3	H11	122.519
C1	C4	C8	109.751	C1	C4	H12	122.519
C1	C5	C9	109.751	C1	C5	H13	122.519
C2	C1	C3	101.690	C2	C1	C4	113.497
C2	C1	C5	113.497	C2	C6	C7	109.405
C2	C6	H14	125.981	C3	C1	C4	113.497
C3	C1	C5	113.497	C3	C7	C6	109.405
C3	C7	H15	125.981	C4	C1	C5	101.690
C4	C8	C9	109.405	C4	C8	H16	125.981
C5	C9	C8	109.405	C5	C9	H17	125.981
C6	C2	H10	127.730	C6	C7	H15	124.615
C7	C3	H11	127.730	C7	C6	H14	124.615
C8	C4	H12	127.730	C8	C9	H17	124.615
C9	C5	H13	127.730	C9	C8	H16	124.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.233
2	C	-0.141
3	C	-0.141
4	C	-0.141
5	C	-0.141
6	C	-0.106
7	C	-0.106
8	C	-0.106
9	C	-0.106
10	H	0.094
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.094
15	H	0.094
16	H	0.094
17	H	0.094

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.289	0.000	0.000
y	0.000	-53.289	0.000
z	0.000	0.000	-48.775

Traceless
	x	y	z
x	-2.257	0.000	0.000
y	0.000	-2.257	0.000
z	0.000	0.000	4.514

Polar
3z²-r²	9.027
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.618	0.000	0.000
y	0.000	11.618	0.000
z	0.000	0.000	20.184

<r²> (average value of r²) Å²

<r²>	289.843
(<r²>)^1/2	17.025

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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