CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-347.772872
Energy at 298.15K	-347.780830
HF Energy	-347.772872
Nuclear repulsion energy	395.924409

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3121	0.00
2	A₁	3200	3093	0.00
3	A₁	1573	1521	0.00
4	A₁	1386	1340	0.00
5	A₁	1107	1070	0.00
6	A₁	999	966	0.00
7	A₁	864	836	0.00
8	A₁	440	425	0.00
9	A₂	951	919	0.00
10	A₂	722	698	0.00
11	A₂	526	509	0.00
12	B₁	956	924	0.00
13	B₁	772	747	0.00
14	B₁	622	601	0.00
15	B₁	222	214	0.00
16	B₂	3226	3119	13.26
17	B₂	3199	3093	20.58
18	B₂	1552	1500	8.55
19	B₂	1386	1340	0.12
20	B₂	1197	1157	5.25
21	B₂	1052	1017	10.40
22	B₂	980	948	20.49
23	B₂	828	800	10.50
24	E	3223	3116	11.93
24	E	3223	3116	11.93
25	E	3188	3082	6.24
25	E	3188	3082	6.24
26	E	1636	1582	0.05
26	E	1636	1582	0.05
27	E	1297	1254	0.77
27	E	1297	1254	0.77
28	E	1141	1103	0.00
28	E	1141	1103	0.00
29	E	1080	1044	13.21
29	E	1080	1044	13.21
30	E	957	925	0.00
30	E	957	925	0.00
31	E	819	792	0.81
31	E	819	792	0.81
32	E	754	729	79.29
32	E	754	729	79.29
33	E	516	499	2.32
33	E	516	499	2.32
34	E	118	115	0.83
34	E	118	115	0.83

Unscaled Zero Point Vibrational Energy (zpe) 30221.7 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 29218.4 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/6-311G**

A	B	C
0.14058	0.04403	0.04403

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

Geometric Data calculated at B3LYP/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	1.181	0.959
C3	0.000	-1.181	0.959
C4	1.181	0.000	-0.959
C5	-1.181	0.000	-0.959
C6	0.000	0.736	2.227
C7	0.000	-0.736	2.227
C8	0.736	0.000	-2.227
C9	-0.736	0.000	-2.227
H10	0.000	2.206	0.618
H11	0.000	-2.206	0.618
H12	2.206	0.000	-0.618
H13	-2.206	0.000	-0.618
H14	0.000	1.351	3.118
H15	0.000	-1.351	3.118
H16	1.351	0.000	-3.118
H17	-1.351	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		1.5214	1.5214	1.5214	1.5214	2.3451	2.3451	2.3451	2.3451	2.2915	2.2915	2.2915	2.2915	3.3978	3.3978	3.3978	3.3978
C2	1.5214		2.3613	2.5437	2.5437	1.3427	2.2978	3.4766	3.4766	1.0809	3.4042	2.9584	2.9584	2.1648	3.3268	4.4544	4.4544
C3	1.5214	2.3613		2.5437	2.5437	2.2978	1.3427	3.4766	3.4766	3.4042	1.0809	2.9584	2.9584	3.3268	2.1648	4.4544	4.4544
C4	1.5214	2.5437	2.5437		2.3613	3.4766	3.4766	1.3427	2.2978	2.9584	2.9584	1.0809	3.4042	4.4544	4.4544	2.1648	3.3268
C5	1.5214	2.5437	2.5437	2.3613		3.4766	3.4766	2.2978	1.3427	2.9584	2.9584	3.4042	1.0809	4.4544	4.4544	3.3268	2.1648
C6	2.3451	1.3427	2.2978	3.4766	3.4766		1.4724	4.5732	4.5732	2.1788	3.3533	3.6748	3.6748	1.0826	2.2696	5.5612	5.5612
C7	2.3451	2.2978	1.3427	3.4766	3.4766	1.4724		4.5732	4.5732	3.3533	2.1788	3.6748	3.6748	2.2696	1.0826	5.5612	5.5612
C8	2.3451	3.4766	3.4766	1.3427	2.2978	4.5732	4.5732		1.4724	3.6748	3.6748	2.1788	3.3533	5.5612	5.5612	1.0826	2.2696
C9	2.3451	3.4766	3.4766	2.2978	1.3427	4.5732	4.5732	1.4724		3.6748	3.6748	3.3533	2.1788	5.5612	5.5612	2.2696	1.0826
H10	2.2915	1.0809	3.4042	2.9584	2.9584	2.1788	3.3533	3.6748	3.6748		4.4128	3.3566	3.3566	2.6414	4.3476	4.5444	4.5444
H11	2.2915	3.4042	1.0809	2.9584	2.9584	3.3533	2.1788	3.6748	3.6748	4.4128		3.3566	3.3566	4.3476	2.6414	4.5444	4.5444
H12	2.2915	2.9584	2.9584	1.0809	3.4042	3.6748	3.6748	2.1788	3.3533	3.3566	3.3566		4.4128	4.5444	4.5444	2.6414	4.3476
H13	2.2915	2.9584	2.9584	3.4042	1.0809	3.6748	3.6748	3.3533	2.1788	3.3566	3.3566	4.4128		4.5444	4.5444	4.3476	2.6414
H14	3.3978	2.1648	3.3268	4.4544	4.4544	1.0826	2.2696	5.5612	5.5612	2.6414	4.3476	4.5444	4.5444		2.7024	6.5213	6.5213
H15	3.3978	3.3268	2.1648	4.4544	4.4544	2.2696	1.0826	5.5612	5.5612	4.3476	2.6414	4.5444	4.5444	2.7024		6.5213	6.5213
H16	3.3978	4.4544	4.4544	2.1648	3.3268	5.5612	5.5612	1.0826	2.2696	4.5444	4.5444	2.6414	4.3476	6.5213	6.5213		2.7024
H17	3.3978	4.4544	4.4544	3.3268	2.1648	5.5612	5.5612	2.2696	1.0826	4.5444	4.5444	4.3476	2.6414	6.5213	6.5213	2.7024

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	109.770	C1	C2	H10	122.511
C1	C3	C7	109.770	C1	C3	H11	122.511
C1	C4	C8	109.770	C1	C4	H12	122.511
C1	C5	C9	109.770	C1	C5	H13	122.511
C2	C1	C3	101.801	C2	C1	C4	113.437
C2	C1	C5	113.437	C2	C6	C7	109.330
C2	C6	H14	126.057	C3	C1	C4	113.437
C3	C1	C5	113.437	C3	C7	C6	109.330
C3	C7	H15	126.057	C4	C1	C5	101.801
C4	C8	C9	109.330	C4	C8	H16	126.057
C5	C9	C8	109.330	C5	C9	H17	126.057
C6	C2	H10	127.719	C6	C7	H15	124.613
C7	C3	H11	127.719	C7	C6	H14	124.613
C8	C4	H12	127.719	C8	C9	H17	124.613
C9	C5	H13	127.719	C9	C8	H16	124.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.322
2	C	-0.020
3	C	-0.020
4	C	-0.020
5	C	-0.020
6	C	-0.091
7	C	-0.091
8	C	-0.091
9	C	-0.091
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.098
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	-52.726	0.000	0.000
y	0.000	-52.726	0.000
z	0.000	0.000	-47.843

Traceless
	x	y	z
x	-2.441	0.000	0.000
y	0.000	-2.441	0.000
z	0.000	0.000	4.883

Polar
3z²-r²	9.766
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	10.442	0.000	0.000
y	0.000	10.442	0.000
z	0.000	0.000	18.953

<r²> (average value of r²) Å²

<r²>	286.635
(<r²>)^1/2	16.930

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

using model chemistry: B3LYP/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: B3LYP/6-311G**

States and conformations

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