CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-345.777708
Energy at 298.15K	-345.785665
HF Energy	-345.777708
Nuclear repulsion energy	394.242814

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3157	0.00
2	A₁	3240	3126	0.00
3	A₁	1562	1508	0.00
4	A₁	1391	1342	0.00
5	A₁	1139	1099	0.00
6	A₁	974	940	0.00
7	A₁	868	838	0.00
8	A₁	443	427	0.00
9	A₂	970	936	0.00
10	A₂	741	715	0.00
11	A₂	533	515	0.00
12	B₁	975	941	0.00
13	B₁	786	758	0.00
14	B₁	633	611	0.00
15	B₁	231	223	0.00
16	B₂	3270	3156	14.72
17	B₂	3239	3125	10.07
18	B₂	1540	1486	8.08
19	B₂	1388	1339	0.05
20	B₂	1214	1172	4.57
21	B₂	1073	1035	16.77
22	B₂	956	922	13.51
23	B₂	845	815	15.06
24	E	3264	3149	8.27
24	E	3264	3149	8.27
25	E	3228	3115	5.87
25	E	3228	3115	5.87
26	E	1628	1571	0.78
26	E	1628	1571	0.78
27	E	1329	1282	1.62
27	E	1329	1282	1.62
28	E	1155	1115	0.69
28	E	1155	1115	0.69
29	E	1074	1036	11.93
29	E	1074	1036	11.93
30	E	973	939	0.11
30	E	973	939	0.11
31	E	845	815	0.01
31	E	845	815	0.01
32	E	760	733	84.64
32	E	760	733	84.64
33	E	516	498	2.32
33	E	516	498	2.32
34	E	101	97	1.13
34	E	101	97	1.13

Unscaled Zero Point Vibrational Energy (zpe) 30512.2 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 29441.2 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/3-21G

A	B	C
0.13876	0.04373	0.04373

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

Geometric Data calculated at B3LYP/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	1.190	0.962
C3	0.000	-1.190	0.962
C4	1.190	0.000	-0.962
C5	-1.190	0.000	-0.962
C6	0.000	0.742	2.233
C7	0.000	-0.742	2.233
C8	0.742	0.000	-2.233
C9	-0.742	0.000	-2.233
H10	0.000	2.211	0.612
H11	0.000	-2.211	0.612
H12	2.211	0.000	-0.612
H13	-2.211	0.000	-0.612
H14	0.000	1.349	3.128
H15	0.000	-1.349	3.128
H16	1.349	0.000	-3.128
H17	-1.349	0.000	-3.128

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5302	1.5302	1.5302	1.5302	2.3533	2.3533	2.3533	2.3533	2.2946	2.2946	2.2946	2.2946	3.4064	3.4064	3.4064	3.4064
C2	1.5302		2.3801	2.5560	2.5560	1.3477	2.3131	3.4893	3.4893	1.0795	3.4193	2.9638	2.9638	2.1716	3.3376	4.4678	4.4678
C3	1.5302	2.3801		2.5560	2.5560	2.3131	1.3477	3.4893	3.4893	3.4193	1.0795	2.9638	2.9638	3.3376	2.1716	4.4678	4.4678
C4	1.5302	2.5560	2.5560		2.3801	3.4893	3.4893	1.3477	2.3131	2.9638	2.9638	1.0795	3.4193	4.4678	4.4678	2.1716	3.3376
C5	1.5302	2.5560	2.5560	2.3801		3.4893	3.4893	2.3131	1.3477	2.9638	2.9638	3.4193	1.0795	4.4678	4.4678	3.3376	2.1716
C6	2.3533	1.3477	2.3131	3.4893	3.4893		1.4849	4.5880	4.5880	2.1874	3.3693	3.6794	3.6794	1.0810	2.2751	5.5776	5.5776
C7	2.3533	2.3131	1.3477	3.4893	3.4893	1.4849		4.5880	4.5880	3.3693	2.1874	3.6794	3.6794	2.2751	1.0810	5.5776	5.5776
C8	2.3533	3.4893	3.4893	1.3477	2.3131	4.5880	4.5880		1.4849	3.6794	3.6794	2.1874	3.3693	5.5776	5.5776	1.0810	2.2751
C9	2.3533	3.4893	3.4893	2.3131	1.3477	4.5880	4.5880	1.4849		3.6794	3.6794	3.3693	2.1874	5.5776	5.5776	2.2751	1.0810
H10	2.2946	1.0795	3.4193	2.9638	2.9638	2.1874	3.3693	3.6794	3.6794		4.4227	3.3586	3.3586	2.6590	4.3596	4.5495	4.5495
H11	2.2946	3.4193	1.0795	2.9638	2.9638	3.3693	2.1874	3.6794	3.6794	4.4227		3.3586	3.3586	4.3596	2.6590	4.5495	4.5495
H12	2.2946	2.9638	2.9638	1.0795	3.4193	3.6794	3.6794	2.1874	3.3693	3.3586	3.3586		4.4227	4.5495	4.5495	2.6590	4.3596
H13	2.2946	2.9638	2.9638	3.4193	1.0795	3.6794	3.6794	3.3693	2.1874	3.3586	3.3586	4.4227		4.5495	4.5495	4.3596	2.6590
H14	3.4064	2.1716	3.3376	4.4678	4.4678	1.0810	2.2751	5.5776	5.5776	2.6590	4.3596	4.5495	4.5495		2.6988	6.5400	6.5400
H15	3.4064	3.3376	2.1716	4.4678	4.4678	2.2751	1.0810	5.5776	5.5776	4.3596	2.6590	4.5495	4.5495	2.6988		6.5400	6.5400
H16	3.4064	4.4678	4.4678	2.1716	3.3376	5.5776	5.5776	1.0810	2.2751	4.5495	4.5495	2.6590	4.3596	6.5400	6.5400		2.6988
H17	3.4064	4.4678	4.4678	3.3376	2.1716	5.5776	5.5776	2.2751	1.0810	4.5495	4.5495	4.3596	2.6590	6.5400	6.5400	2.6988

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	109.551	C1	C2	H10	122.156
C1	C3	C7	109.551	C1	C3	H11	122.156
C1	C4	C8	109.551	C1	C4	H12	122.156
C1	C5	C9	109.551	C1	C5	H13	122.156
C2	C1	C3	102.103	C2	C1	C4	113.276
C2	C1	C5	113.276	C2	C6	C7	109.397
C2	C6	H14	126.445	C3	C1	C4	113.276
C3	C1	C5	113.276	C3	C7	C6	109.397
C3	C7	H15	126.445	C4	C1	C5	102.103
C4	C8	C9	109.397	C4	C8	H16	126.445
C5	C9	C8	109.397	C5	C9	H17	126.445
C6	C2	H10	128.293	C6	C7	H15	124.158
C7	C3	H11	128.293	C7	C6	H14	124.158
C8	C4	H12	128.293	C8	C9	H17	124.158
C9	C5	H13	128.293	C9	C8	H16	124.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	-0.094
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.194
7	C	-0.194
8	C	-0.194
9	C	-0.194
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.182
15	H	0.182
16	H	0.182
17	H	0.182

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.269	0.000	0.000
y	0.000	-52.269	0.000
z	0.000	0.000	-47.200

Traceless
	x	y	z
x	-2.535	0.000	0.000
y	0.000	-2.535	0.000
z	0.000	0.000	5.069

Polar
3z²-r²	10.139
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	8.503	0.000	0.000
y	0.000	8.503	0.000
z	0.000	0.000	17.303

<r²> (average value of r²) Å²

<r²>	288.170
(<r²>)^1/2	16.976

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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