CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-345.363877
Energy at 298.15K	-345.371863
HF Energy	-345.363877
Nuclear repulsion energy	395.599783

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3165	0.00
2	A₁	3262	3133	0.00
3	A₁	1582	1520	0.00
4	A₁	1395	1340	0.00
5	A₁	1136	1091	0.00
6	A₁	994	954	0.00
7	A₁	882	847	0.00
8	A₁	449	431	0.00
9	A₂	980	942	0.00
10	A₂	751	721	0.00
11	A₂	535	514	0.00
12	B₁	986	947	0.00
13	B₁	797	765	0.00
14	B₁	637	612	0.00
15	B₁	233	223	0.00
16	B₂	3294	3163	12.38
17	B₂	3261	3132	5.41
18	B₂	1561	1499	8.82
19	B₂	1395	1340	0.09
20	B₂	1230	1181	7.58
21	B₂	1083	1040	18.11
22	B₂	973	935	16.41
23	B₂	856	822	13.03
24	E	3286	3156	4.38
24	E	3286	3156	4.38
25	E	3250	3121	5.46
25	E	3250	3121	5.46
26	E	1643	1578	1.17
26	E	1643	1578	1.17
27	E	1328	1275	1.88
27	E	1328	1275	1.88
28	E	1161	1115	0.24
28	E	1161	1115	0.24
29	E	1093	1050	13.05
29	E	1093	1050	13.05
30	E	983	944	0.20
30	E	983	944	0.20
31	E	850	817	0.22
31	E	850	817	0.22
32	E	770	739	100.15
32	E	770	739	100.15
33	E	521	500	2.85
33	E	521	500	2.85
34	E	89	86	1.31
34	E	89	86	1.31

Unscaled Zero Point Vibrational Energy (zpe) 30757.9 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 29539.8 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/3-21G

A	B	C
0.13956	0.04414	0.04414

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

Geometric Data calculated at PBE1PBE/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	1.186	0.952
C3	0.000	-1.186	0.952
C4	1.186	0.000	-0.952
C5	-1.186	0.000	-0.952
C6	0.000	0.740	2.224
C7	0.000	-0.740	2.224
C8	0.740	0.000	-2.224
C9	-0.740	0.000	-2.224
H10	0.000	2.207	0.599
H11	0.000	-2.207	0.599
H12	2.207	0.000	-0.599
H13	-2.207	0.000	-0.599
H14	0.000	1.349	3.118
H15	0.000	-1.349	3.118
H16	1.349	0.000	-3.118
H17	-1.349	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		1.5211	1.5211	1.5211	1.5211	2.3435	2.3435	2.3435	2.3435	2.2866	2.2866	2.2866	2.2866	3.3970	3.3970	3.3970	3.3970
C2	1.5211		2.3722	2.5380	2.5380	1.3471	2.3079	3.4700	3.4700	1.0804	3.4114	2.9466	2.9466	2.1714	3.3340	4.4488	4.4488
C3	1.5211	2.3722		2.5380	2.5380	2.3079	1.3471	3.4700	3.4700	3.4114	1.0804	2.9466	2.9466	3.3340	2.1714	4.4488	4.4488
C4	1.5211	2.5380	2.5380		2.3722	3.4700	3.4700	1.3471	2.3079	2.9466	2.9466	1.0804	3.4114	4.4488	4.4488	2.1714	3.3340
C5	1.5211	2.5380	2.5380	2.3722		3.4700	3.4700	2.3079	1.3471	2.9466	2.9466	3.4114	1.0804	4.4488	4.4488	3.3340	2.1714
C6	2.3435	1.3471	2.3079	3.4700	3.4700		1.4803	4.5687	4.5687	2.1891	3.3654	3.6582	3.6582	1.0817	2.2726	5.5584	5.5584
C7	2.3435	2.3079	1.3471	3.4700	3.4700	1.4803		4.5687	4.5687	3.3654	2.1891	3.6582	3.6582	2.2726	1.0817	5.5584	5.5584
C8	2.3435	3.4700	3.4700	1.3471	2.3079	4.5687	4.5687		1.4803	3.6582	3.6582	2.1891	3.3654	5.5584	5.5584	1.0817	2.2726
C9	2.3435	3.4700	3.4700	2.3079	1.3471	4.5687	4.5687	1.4803		3.6582	3.6582	3.3654	2.1891	5.5584	5.5584	2.2726	1.0817
H10	2.2866	1.0804	3.4114	2.9466	2.9466	2.1891	3.3654	3.6582	3.6582		4.4137	3.3427	3.3427	2.6611	4.3579	4.5277	4.5277
H11	2.2866	3.4114	1.0804	2.9466	2.9466	3.3654	2.1891	3.6582	3.6582	4.4137		3.3427	3.3427	4.3579	2.6611	4.5277	4.5277
H12	2.2866	2.9466	2.9466	1.0804	3.4114	3.6582	3.6582	2.1891	3.3654	3.3427	3.3427		4.4137	4.5277	4.5277	2.6611	4.3579
H13	2.2866	2.9466	2.9466	3.4114	1.0804	3.6582	3.6582	3.3654	2.1891	3.3427	3.3427	4.4137		4.5277	4.5277	4.3579	2.6611
H14	3.3970	2.1714	3.3340	4.4488	4.4488	1.0817	2.2726	5.5584	5.5584	2.6611	4.3579	4.5277	4.5277		2.6983	6.5206	6.5206
H15	3.3970	3.3340	2.1714	4.4488	4.4488	2.2726	1.0817	5.5584	5.5584	4.3579	2.6611	4.5277	4.5277	2.6983		6.5206	6.5206
H16	3.3970	4.4488	4.4488	2.1714	3.3340	5.5584	5.5584	1.0817	2.2726	4.5277	4.5277	2.6611	4.3579	6.5206	6.5206		2.6983
H17	3.3970	4.4488	4.4488	3.3340	2.1714	5.5584	5.5584	2.2726	1.0817	4.5277	4.5277	4.3579	2.6611	6.5206	6.5206	2.6983

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	109.432	C1	C2	H10	122.120
C1	C3	C7	109.432	C1	C3	H11	122.120
C1	C4	C8	109.432	C1	C4	H12	122.120
C1	C5	C9	109.432	C1	C5	H13	122.120
C2	C1	C3	102.475	C2	C1	C4	113.079
C2	C1	C5	113.079	C2	C6	C7	109.331
C2	C6	H14	126.407	C3	C1	C4	113.079
C3	C1	C5	113.079	C3	C7	C6	109.331
C3	C7	H15	126.407	C4	C1	C5	102.475
C4	C8	C9	109.331	C4	C8	H16	126.407
C5	C9	C8	109.331	C5	C9	H17	126.407
C6	C2	H10	128.449	C6	C7	H15	124.263
C7	C3	H11	128.449	C7	C6	H14	124.263
C8	C4	H12	128.449	C8	C9	H17	124.263
C9	C5	H13	128.449	C9	C8	H16	124.263

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.424
2	C	-0.109
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.231
7	C	-0.231
8	C	-0.231
9	C	-0.231
10	H	0.229
11	H	0.229
12	H	0.229
13	H	0.229
14	H	0.218
15	H	0.218
16	H	0.218
17	H	0.218

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.174	0.000	0.000
y	0.000	-52.174	0.000
z	0.000	0.000	-46.708

Traceless
	x	y	z
x	-2.733	0.000	0.000
y	0.000	-2.733	0.000
z	0.000	0.000	5.466

Polar
3z²-r²	10.932
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	8.453	0.000	0.000
y	0.000	8.453	0.000
z	0.000	0.000	17.183

<r²> (average value of r²) Å²

<r²>	285.863
(<r²>)^1/2	16.907

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

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G

States and conformations

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