CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-347.229081
Energy at 298.15K	-347.236689
HF Energy	-347.229081
Nuclear repulsion energy	394.263697

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3134	0.00
2	A₁	3156	3104	0.00
3	A₁	1539	1514	0.00
4	A₁	1365	1342	0.00
5	A₁	1081	1063	0.00
6	A₁	1001	985	0.00
7	A₁	847	833	0.00
8	A₁	428	421	0.00
9	A₂	899	884	0.00
10	A₂	689	678	0.00
11	A₂	509	500	0.00
12	B₁	905	890	0.00
13	B₁	739	726	0.00
14	B₁	604	594	0.00
15	B₁	211	208	0.00
16	B₂	3184	3132	12.42
17	B₂	3156	3104	23.92
18	B₂	1520	1495	8.77
19	B₂	1365	1342	2.28
20	B₂	1173	1154	6.84
21	B₂	1036	1019	10.76
22	B₂	978	962	21.56
23	B₂	805	792	8.94
24	E	3182	3129	12.56
24	E	3182	3129	12.56
25	E	3144	3092	7.21
25	E	3144	3092	7.21
26	E	1603	1577	0.08
26	E	1603	1577	0.08
27	E	1264	1243	1.23
27	E	1264	1243	1.23
28	E	1121	1102	0.02
28	E	1121	1102	0.02
29	E	1058	1040	9.35
29	E	1058	1040	9.35
30	E	903	888	0.04
30	E	903	888	0.04
31	E	791	778	2.70
31	E	791	778	2.70
32	E	737	725	60.83
32	E	737	725	60.83
33	E	503	495	1.27
33	E	503	495	1.27
34	E	104	102	0.78
34	E	104	102	0.78

Unscaled Zero Point Vibrational Energy (zpe) 29596.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 29108.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.13974	0.04374	0.04374

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

Geometric Data calculated at PBEPBEultrafine/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	1.185	0.956
C3	0.000	-1.185	0.956
C4	1.185	0.000	-0.956
C5	-1.185	0.000	-0.956
C6	0.000	0.736	2.236
C7	0.000	-0.736	2.236
C8	0.736	0.000	-2.236
C9	-0.736	0.000	-2.236
H10	0.000	2.218	0.606
H11	0.000	-2.218	0.606
H12	2.218	0.000	-0.606
H13	-2.218	0.000	-0.606
H14	0.000	1.357	3.136
H15	0.000	-1.357	3.136
H16	1.357	0.000	-3.136
H17	-1.357	0.000	-3.136

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5227	1.5227	1.5227	1.5227	2.3544	2.3544	2.3544	2.3544	2.2997	2.2997	2.2997	2.2997	3.4173	3.4173	3.4173	3.4173
C2	1.5227		2.3698	2.5429	2.5429	1.3566	2.3081	3.4842	3.4842	1.0913	3.4213	2.9608	2.9608	2.1867	3.3486	4.4716	4.4716
C3	1.5227	2.3698		2.5429	2.5429	2.3081	1.3566	3.4842	3.4842	3.4213	1.0913	2.9608	2.9608	3.3486	2.1867	4.4716	4.4716
C4	1.5227	2.5429	2.5429		2.3698	3.4842	3.4842	1.3566	2.3081	2.9608	2.9608	1.0913	3.4213	4.4716	4.4716	2.1867	3.3486
C5	1.5227	2.5429	2.5429	2.3698		3.4842	3.4842	2.3081	1.3566	2.9608	2.9608	3.4213	1.0913	4.4716	4.4716	3.3486	2.1867
C6	2.3544	1.3566	2.3081	3.4842	3.4842		1.4714	4.5924	4.5924	2.2038	3.3742	3.6800	3.6800	1.0934	2.2779	5.5901	5.5901
C7	2.3544	2.3081	1.3566	3.4842	3.4842	1.4714		4.5924	4.5924	3.3742	2.2038	3.6800	3.6800	2.2779	1.0934	5.5901	5.5901
C8	2.3544	3.4842	3.4842	1.3566	2.3081	4.5924	4.5924		1.4714	3.6800	3.6800	2.2038	3.3742	5.5901	5.5901	1.0934	2.2779
C9	2.3544	3.4842	3.4842	2.3081	1.3566	4.5924	4.5924	1.4714		3.6800	3.6800	3.3742	2.2038	5.5901	5.5901	2.2779	1.0934
H10	2.2997	1.0913	3.4213	2.9608	2.9608	2.2038	3.3742	3.6800	3.6800		4.4369	3.3633	3.3633	2.6729	4.3801	4.5571	4.5571
H11	2.2997	3.4213	1.0913	2.9608	2.9608	3.3742	2.2038	3.6800	3.6800	4.4369		3.3633	3.3633	4.3801	2.6729	4.5571	4.5571
H12	2.2997	2.9608	2.9608	1.0913	3.4213	3.6800	3.6800	2.2038	3.3742	3.3633	3.3633		4.4369	4.5571	4.5571	2.6729	4.3801
H13	2.2997	2.9608	2.9608	3.4213	1.0913	3.6800	3.6800	3.3742	2.2038	3.3633	3.3633	4.4369		4.5571	4.5571	4.3801	2.6729
H14	3.4173	2.1867	3.3486	4.4716	4.4716	1.0934	2.2779	5.5901	5.5901	2.6729	4.3801	4.5571	4.5571		2.7139	6.5596	6.5596
H15	3.4173	3.3486	2.1867	4.4716	4.4716	2.2779	1.0934	5.5901	5.5901	4.3801	2.6729	4.5571	4.5571	2.7139		6.5596	6.5596
H16	3.4173	4.4716	4.4716	2.1867	3.3486	5.5901	5.5901	1.0934	2.2779	4.5571	4.5571	2.6729	4.3801	6.5596	6.5596		2.7139
H17	3.4173	4.4716	4.4716	3.3486	2.1867	5.5901	5.5901	2.2779	1.0934	4.5571	4.5571	4.3801	2.6729	6.5596	6.5596	2.7139

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	109.572	C1	C2	H10	122.366
C1	C3	C7	109.572	C1	C3	H11	122.366
C1	C4	C8	109.572	C1	C4	H12	122.366
C1	C5	C9	109.572	C1	C5	H13	122.366
C2	C1	C3	102.184	C2	C1	C4	113.233
C2	C1	C5	113.233	C2	C6	C7	109.336
C2	C6	H14	126.042	C3	C1	C4	113.233
C3	C1	C5	113.233	C3	C7	C6	109.336
C3	C7	H15	126.042	C4	C1	C5	102.184
C4	C8	C9	109.336	C4	C8	H16	126.042
C5	C9	C8	109.336	C5	C9	H17	126.042
C6	C2	H10	128.062	C6	C7	H15	124.622
C7	C3	H11	128.062	C7	C6	H14	124.622
C8	C4	H12	128.062	C8	C9	H17	124.622
C9	C5	H13	128.062	C9	C8	H16	124.622

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.147
2	C	-0.105
3	C	-0.105
4	C	-0.105
5	C	-0.105
6	C	-0.145
7	C	-0.145
8	C	-0.145
9	C	-0.145
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.487	0.000	0.000
y	0.000	-51.487	0.000
z	0.000	0.000	-47.077

Traceless
	x	y	z
x	-2.205	0.000	0.000
y	0.000	-2.205	0.000
z	0.000	0.000	4.410

Polar
3z²-r²	8.819
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	9.717	0.000	0.000
y	0.000	9.717	0.000
z	0.000	0.000	18.705

<r²> (average value of r²) Å²

<r²>	287.785
(<r²>)^1/2	16.964

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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