CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-347.684680
Energy at 298.15K	-347.692564
HF Energy	-347.684680
Nuclear repulsion energy	395.392474

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3123	0.00
2	A₁	3224	3096	0.00
3	A₁	1591	1528	0.00
4	A₁	1408	1352	0.00
5	A₁	1119	1075	0.00
6	A₁	1010	970	0.00
7	A₁	865	830	0.00
8	A₁	439	421	0.00
9	A₂	946	908	0.00
10	A₂	725	696	0.00
11	A₂	525	504	0.00
12	B₁	952	914	0.00
13	B₁	776	745	0.00
14	B₁	622	597	0.00
15	B₁	219	210	0.00
16	B₂	3250	3121	14.96
17	B₂	3223	3095	25.56
18	B₂	1572	1509	7.76
19	B₂	1408	1352	0.64
20	B₂	1204	1157	4.59
21	B₂	1061	1019	10.93
22	B₂	991	952	16.30
23	B₂	827	795	9.55
24	E	3247	3118	16.38
24	E	3247	3118	16.38
25	E	3212	3084	6.95
25	E	3212	3084	6.95
26	E	1657	1591	0.10
26	E	1657	1591	0.10
27	E	1313	1261	0.77
27	E	1313	1261	0.77
28	E	1153	1107	0.00
28	E	1153	1107	0.00
29	E	1090	1047	9.67
29	E	1090	1047	9.67
30	E	952	914	0.00
30	E	952	914	0.00
31	E	815	782	1.27
31	E	815	782	1.27
32	E	763	733	59.30
32	E	763	733	59.30
33	E	516	496	1.37
33	E	516	496	1.37
34	E	115	111	0.73
34	E	115	111	0.73

Unscaled Zero Point Vibrational Energy (zpe) 30436.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 29228.4 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 B3LYP/6-31G*

A	B	C
0.14043	0.04390	0.04390

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.181	0.960
C3	0.000	-1.181	0.960
C4	1.181	0.000	-0.960
C5	-1.181	0.000	-0.960
C6	0.000	0.736	2.231
C7	0.000	-0.736	2.231
C8	0.736	0.000	-2.231
C9	-0.736	0.000	-2.231
H10	0.000	2.209	0.617
H11	0.000	-2.209	0.617
H12	2.209	0.000	-0.617
H13	-2.209	0.000	-0.617
H14	0.000	1.352	3.124
H15	0.000	-1.352	3.124
H16	1.352	0.000	-3.124
H17	-1.352	0.000	-3.124

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5223	1.5223	1.5223	1.5223	2.3489	2.3489	2.3489	2.3489	2.2936	2.2936	2.2936	2.2936	3.4043	3.4043	3.4043	3.4043
C2	1.5223		2.3627	2.5454	2.5454	1.3460	2.3002	3.4812	3.4812	1.0834	3.4077	2.9603	2.9603	2.1710	3.3317	4.4617	4.4617
C3	1.5223	2.3627		2.5454	2.5454	2.3002	1.3460	3.4812	3.4812	3.4077	1.0834	2.9603	2.9603	3.3317	2.1710	4.4617	4.4617
C4	1.5223	2.5454	2.5454		2.3627	3.4812	3.4812	1.3460	2.3002	2.9603	2.9603	1.0834	3.4077	4.4617	4.4617	2.1710	3.3317
C5	1.5223	2.5454	2.5454	2.3627		3.4812	3.4812	2.3002	1.3460	2.9603	2.9603	3.4077	1.0834	4.4617	4.4617	3.3317	2.1710
C6	2.3489	1.3460	2.3002	3.4812	3.4812		1.4726	4.5810	4.5810	2.1845	3.3583	3.6784	3.6784	1.0853	2.2713	5.5718	5.5718
C7	2.3489	2.3002	1.3460	3.4812	3.4812	1.4726		4.5810	4.5810	3.3583	2.1845	3.6784	3.6784	2.2713	1.0853	5.5718	5.5718
C8	2.3489	3.4812	3.4812	1.3460	2.3002	4.5810	4.5810		1.4726	3.6784	3.6784	2.1845	3.3583	5.5718	5.5718	1.0853	2.2713
C9	2.3489	3.4812	3.4812	2.3002	1.3460	4.5810	4.5810	1.4726		3.6784	3.6784	3.3583	2.1845	5.5718	5.5718	2.2713	1.0853
H10	2.2936	1.0834	3.4077	2.9603	2.9603	2.1845	3.3583	3.6784	3.6784		4.4180	3.3590	3.3590	2.6499	4.3549	4.5504	4.5504
H11	2.2936	3.4077	1.0834	2.9603	2.9603	3.3583	2.1845	3.6784	3.6784	4.4180		3.3590	3.3590	4.3549	2.6499	4.5504	4.5504
H12	2.2936	2.9603	2.9603	1.0834	3.4077	3.6784	3.6784	2.1845	3.3583	3.3590	3.3590		4.4180	4.5504	4.5504	2.6499	4.3549
H13	2.2936	2.9603	2.9603	3.4077	1.0834	3.6784	3.6784	3.3583	2.1845	3.3590	3.3590	4.4180		4.5504	4.5504	4.3549	2.6499
H14	3.4043	2.1710	3.3317	4.4617	4.4617	1.0853	2.2713	5.5718	5.5718	2.6499	4.3549	4.5504	4.5504		2.7033	6.5348	6.5348
H15	3.4043	3.3317	2.1710	4.4617	4.4617	2.2713	1.0853	5.5718	5.5718	4.3549	2.6499	4.5504	4.5504	2.7033		6.5348	6.5348
H16	3.4043	4.4617	4.4617	2.1710	3.3317	5.5718	5.5718	1.0853	2.2713	4.5504	4.5504	2.6499	4.3549	6.5348	6.5348		2.7033
H17	3.4043	4.4617	4.4617	3.3317	2.1710	5.5718	5.5718	2.2713	1.0853	4.5504	4.5504	4.3549	2.6499	6.5348	6.5348	2.7033

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	109.798	C1	C2	H10	122.434
C1	C3	C7	109.798	C1	C3	H11	122.434
C1	C4	C8	109.798	C1	C4	H12	122.434
C1	C5	C9	109.798	C1	C5	H13	122.434
C2	C1	C3	101.791	C2	C1	C4	113.442
C2	C1	C5	113.442	C2	C6	C7	109.306
C2	C6	H14	126.153	C3	C1	C4	113.442
C3	C1	C5	113.442	C3	C7	C6	109.306
C3	C7	H15	126.153	C4	C1	C5	101.791
C4	C8	C9	109.306	C4	C8	H16	126.153
C5	C9	C8	109.306	C5	C9	H17	126.153
C6	C2	H10	127.767	C6	C7	H15	124.541
C7	C3	H11	127.767	C7	C6	H14	124.541
C8	C4	H12	127.767	C8	C9	H17	124.541
C9	C5	H13	127.767	C9	C8	H16	124.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.110
3	C	-0.110
4	C	-0.110
5	C	-0.110
6	C	-0.136
7	C	-0.136
8	C	-0.136
9	C	-0.136
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.131

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.647	0.000	0.000
y	0.000	-51.647	0.000
z	0.000	0.000	-47.227

Traceless
	x	y	z
x	-2.210	0.000	0.000
y	0.000	-2.210	0.000
z	0.000	0.000	4.420

Polar
3z²-r²	8.840
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	9.409	0.000	0.000
y	0.000	9.409	0.000
z	0.000	0.000	18.159

<r²> (average value of r²) Å²

<r²>	286.776
(<r²>)^1/2	16.934

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

using model chemistry: B3LYP/6-31G*

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: B3LYP/6-31G*

States and conformations

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