CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G

	hartrees
Energy at 0K	-347.187475
Energy at 298.15K	-347.195579
HF Energy	-347.187475
Nuclear repulsion energy	395.383433

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 PBE1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	3157	0.00
2	A₁	3271	3126	0.00
3	A₁	1610	1539	0.00
4	A₁	1418	1356	0.00
5	A₁	1138	1088	0.00
6	A₁	1032	987	0.00
7	A₁	887	847	0.00
8	A₁	451	431	0.00
9	A₂	989	945	0.00
10	A₂	758	725	0.00
11	A₂	542	518	0.00
12	B₁	993	949	0.00
13	B₁	807	772	0.00
14	B₁	636	608	0.00
15	B₁	226	216	0.00
16	B₂	3301	3155	18.14
17	B₂	3270	3126	11.82
18	B₂	1591	1521	11.28
19	B₂	1419	1356	0.10
20	B₂	1230	1175	8.47
21	B₂	1092	1044	15.28
22	B₂	1012	968	19.95
23	B₂	852	815	11.66
24	E	3293	3148	12.20
24	E	3293	3148	12.20
25	E	3258	3114	5.62
25	E	3258	3114	5.62
26	E	1668	1595	0.42
26	E	1668	1595	0.42
27	E	1336	1277	1.77
27	E	1336	1277	1.77
28	E	1176	1124	0.04
28	E	1176	1124	0.04
29	E	1104	1056	12.95
29	E	1104	1056	12.95
30	E	987	944	0.10
30	E	987	944	0.10
31	E	842	805	0.41
31	E	842	805	0.41
32	E	780	745	89.30
32	E	780	745	89.30
33	E	527	504	2.60
33	E	527	504	2.60
34	E	115	110	1.04
34	E	115	110	1.04

Unscaled Zero Point Vibrational Energy (zpe) 30999.7 cm^-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 29632.6 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 PBE1PBE/6-31G

A	B	C
0.14043	0.04392	0.04392

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

Geometric Data calculated at PBE1PBE/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	1.182	0.957
C3	0.000	-1.182	0.957
C4	1.182	0.000	-0.957
C5	-1.182	0.000	-0.957
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	2.207	0.611
H11	0.000	-2.207	0.611
H12	2.207	0.000	-0.611
H13	-2.207	0.000	-0.611
H14	0.000	1.349	3.124
H15	0.000	-1.349	3.124
H16	1.349	0.000	-3.124
H17	-1.349	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		1.5214	1.5214	1.5214	1.5214	2.3493	2.3493	2.3493	2.3493	2.2899	2.2899	2.2899	2.2899	3.4024	3.4024	3.4024	3.4024
C2	1.5214		2.3647	2.5422	2.5422	1.3497	2.3024	3.4795	3.4795	1.0816	3.4069	2.9544	2.9544	2.1726	3.3314	4.4579	4.4579
C3	1.5214	2.3647		2.5422	2.5422	2.3024	1.3497	3.4795	3.4795	3.4069	1.0816	2.9544	2.9544	3.3314	2.1726	4.4579	4.4579
C4	1.5214	2.5422	2.5422		2.3647	3.4795	3.4795	1.3497	2.3024	2.9544	2.9544	1.0816	3.4069	4.4579	4.4579	2.1726	3.3314
C5	1.5214	2.5422	2.5422	2.3647		3.4795	3.4795	2.3024	1.3497	2.9544	2.9544	3.4069	1.0816	4.4579	4.4579	3.3314	2.1726
C6	2.3493	1.3497	2.3024	3.4795	3.4795		1.4714	4.5820	4.5820	2.1885	3.3591	3.6728	3.6728	1.0828	2.2674	5.5709	5.5709
C7	2.3493	2.3024	1.3497	3.4795	3.4795	1.4714		4.5820	4.5820	3.3591	2.1885	3.6728	3.6728	2.2674	1.0828	5.5709	5.5709
C8	2.3493	3.4795	3.4795	1.3497	2.3024	4.5820	4.5820		1.4714	3.6728	3.6728	2.1885	3.3591	5.5709	5.5709	1.0828	2.2674
C9	2.3493	3.4795	3.4795	2.3024	1.3497	4.5820	4.5820	1.4714		3.6728	3.6728	3.3591	2.1885	5.5709	5.5709	2.2674	1.0828
H10	2.2899	1.0816	3.4069	2.9544	2.9544	2.1885	3.3591	3.6728	3.6728		4.4138	3.3517	3.3517	2.6553	4.3538	4.5428	4.5428
H11	2.2899	3.4069	1.0816	2.9544	2.9544	3.3591	2.1885	3.6728	3.6728	4.4138		3.3517	3.3517	4.3538	2.6553	4.5428	4.5428
H12	2.2899	2.9544	2.9544	1.0816	3.4069	3.6728	3.6728	2.1885	3.3591	3.3517	3.3517		4.4138	4.5428	4.5428	2.6553	4.3538
H13	2.2899	2.9544	2.9544	3.4069	1.0816	3.6728	3.6728	3.3591	2.1885	3.3517	3.3517	4.4138		4.5428	4.5428	4.3538	2.6553
H14	3.4024	2.1726	3.3314	4.4579	4.4579	1.0828	2.2674	5.5709	5.5709	2.6553	4.3538	4.5428	4.5428		2.6972	6.5321	6.5321
H15	3.4024	3.3314	2.1726	4.4579	4.4579	2.2674	1.0828	5.5709	5.5709	4.3538	2.6553	4.5428	4.5428	2.6972		6.5321	6.5321
H16	3.4024	4.4579	4.4579	2.1726	3.3314	5.5709	5.5709	1.0828	2.2674	4.5428	4.5428	2.6553	4.3538	6.5321	6.5321		2.6972
H17	3.4024	4.4579	4.4579	3.3314	2.1726	5.5709	5.5709	2.2674	1.0828	4.5428	4.5428	4.3538	2.6553	6.5321	6.5321	2.6972

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	109.676	C1	C2	H10	122.312
C1	C3	C7	109.676	C1	C3	H11	122.312
C1	C4	C8	109.676	C1	C4	H12	122.312
C1	C5	C9	109.676	C1	C5	H13	122.312
C2	C1	C3	101.998	C2	C1	C4	113.332
C2	C1	C5	113.332	C2	C6	C7	109.325
C2	C6	H14	126.199	C3	C1	C4	113.332
C3	C1	C5	113.332	C3	C7	C6	109.325
C3	C7	H15	126.199	C4	C1	C5	101.998
C4	C8	C9	109.325	C4	C8	H16	126.199
C5	C9	C8	109.325	C5	C9	H17	126.199
C6	C2	H10	128.012	C6	C7	H15	124.476
C7	C3	H11	128.012	C7	C6	H14	124.476
C8	C4	H12	128.012	C8	C9	H17	124.476
C9	C5	H13	128.012	C9	C8	H16	124.476

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	C	-0.080
3	C	-0.080
4	C	-0.080
5	C	-0.080
6	C	-0.176
7	C	-0.176
8	C	-0.176
9	C	-0.176
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.172
15	H	0.172
16	H	0.172
17	H	0.172

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.773	0.000	0.000
y	0.000	-51.773	0.000
z	0.000	0.000	-46.936

Traceless
	x	y	z
x	-2.418	0.000	0.000
y	0.000	-2.418	0.000
z	0.000	0.000	4.837

Polar
3z²-r²	9.673
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	9.091	0.000	0.000
y	0.000	9.091	0.000
z	0.000	0.000	17.842

<r²> (average value of r²) Å²

<r²>	286.626
(<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: PBE1PBE/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: PBE1PBE/6-31G

States and conformations

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