CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-347.539883
Energy at 298.15K	-347.547553
HF Energy	-347.539883
Nuclear repulsion energy	393.280253

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3147	0.00
2	A₁	3133	3116	0.00
3	A₁	1511	1503	0.00
4	A₁	1347	1340	0.00
5	A₁	1084	1078	0.00
6	A₁	976	970	0.00
7	A₁	834	830	0.00
8	A₁	426	423	0.00
9	A₂	901	896	0.00
10	A₂	698	694	0.00
11	A₂	507	505	0.00
12	B₁	910	905	0.00
13	B₁	751	747	0.00
14	B₁	601	598	0.00
15	B₁	211	209	0.00
16	B₂	3162	3145	12.81
17	B₂	3132	3115	25.89
18	B₂	1488	1480	8.29
19	B₂	1345	1337	1.36
20	B₂	1157	1151	4.97
21	B₂	1024	1019	10.45
22	B₂	956	950	17.71
23	B₂	801	797	10.09
24	E	3159	3141	15.23
24	E	3159	3141	15.23
25	E	3121	3103	7.27
25	E	3121	3103	7.27
26	E	1576	1567	0.02
26	E	1576	1567	0.02
27	E	1258	1251	0.92
27	E	1258	1251	0.92
28	E	1110	1104	0.39
28	E	1110	1104	0.39
29	E	1037	1031	8.65
29	E	1037	1031	8.65
30	E	908	903	0.01
30	E	908	903	0.01
31	E	791	787	0.98
31	E	791	787	0.98
32	E	743	739	49.79
32	E	743	739	49.79
33	E	500	498	0.92
33	E	500	498	0.92
34	E	112	111	0.53
34	E	112	111	0.53

Unscaled Zero Point Vibrational Energy (zpe) 29373.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 29211.9 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 BLYP/6-31G(2df,p)

A	B	C
0.13905	0.04341	0.04341

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.188	0.966
C3	0.000	-1.188	0.966
C4	1.188	0.000	-0.966
C5	-1.188	0.000	-0.966
C6	0.000	0.739	2.243
C7	0.000	-0.739	2.243
C8	0.739	0.000	-2.243
C9	-0.739	0.000	-2.243
H10	0.000	2.219	0.618
H11	0.000	-2.219	0.618
H12	2.219	0.000	-0.618
H13	-2.219	0.000	-0.618
H14	0.000	1.355	3.142
H15	0.000	-1.355	3.142
H16	1.355	0.000	-3.142
H17	-1.355	0.000	-3.142

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5314	1.5314	1.5314	1.5314	2.3619	2.3619	2.3619	2.3619	2.3031	2.3031	2.3031	2.3031	3.4218	3.4218	3.4218	3.4218
C2	1.5314		2.3768	2.5605	2.5605	1.3544	2.3122	3.5010	3.5010	1.0875	3.4248	2.9737	2.9737	2.1826	3.3475	4.4859	4.4859
C3	1.5314	2.3768		2.5605	2.5605	2.3122	1.3544	3.5010	3.5010	3.4248	1.0875	2.9737	2.9737	3.3475	2.1826	4.4859	4.4859
C4	1.5314	2.5605	2.5605		2.3768	3.5010	3.5010	1.3544	2.3122	2.9737	2.9737	1.0875	3.4248	4.4859	4.4859	2.1826	3.3475
C5	1.5314	2.5605	2.5605	2.3768		3.5010	3.5010	2.3122	1.3544	2.9737	2.9737	3.4248	1.0875	4.4859	4.4859	3.3475	2.1826
C6	2.3619	1.3544	2.3122	3.5010	3.5010		1.4776	4.6068	4.6068	2.1983	3.3748	3.6953	3.6953	1.0897	2.2786	5.6023	5.6023
C7	2.3619	2.3122	1.3544	3.5010	3.5010	1.4776		4.6068	4.6068	3.3748	2.1983	3.6953	3.6953	2.2786	1.0897	5.6023	5.6023
C8	2.3619	3.5010	3.5010	1.3544	2.3122	4.6068	4.6068		1.4776	3.6953	3.6953	2.1983	3.3748	5.6023	5.6023	1.0897	2.2786
C9	2.3619	3.5010	3.5010	2.3122	1.3544	4.6068	4.6068	1.4776		3.6953	3.6953	3.3748	2.1983	5.6023	5.6023	2.2786	1.0897
H10	2.3031	1.0875	3.4248	2.9737	2.9737	2.1983	3.3748	3.6953	3.6953		4.4374	3.3722	3.3722	2.6679	4.3754	4.5712	4.5712
H11	2.3031	3.4248	1.0875	2.9737	2.9737	3.3748	2.1983	3.6953	3.6953	4.4374		3.3722	3.3722	4.3754	2.6679	4.5712	4.5712
H12	2.3031	2.9737	2.9737	1.0875	3.4248	3.6953	3.6953	2.1983	3.3748	3.3722	3.3722		4.4374	4.5712	4.5712	2.6679	4.3754
H13	2.3031	2.9737	2.9737	3.4248	1.0875	3.6953	3.6953	3.3748	2.1983	3.3722	3.3722	4.4374		4.5712	4.5712	4.3754	2.6679
H14	3.4218	2.1826	3.3475	4.4859	4.4859	1.0897	2.2786	5.6023	5.6023	2.6679	4.3754	4.5712	4.5712		2.7103	6.5698	6.5698
H15	3.4218	3.3475	2.1826	4.4859	4.4859	2.2786	1.0897	5.6023	5.6023	4.3754	2.6679	4.5712	4.5712	2.7103		6.5698	6.5698
H16	3.4218	4.4859	4.4859	2.1826	3.3475	5.6023	5.6023	1.0897	2.2786	4.5712	4.5712	2.6679	4.3754	6.5698	6.5698		2.7103
H17	3.4218	4.4859	4.4859	3.3475	2.1826	5.6023	5.6023	2.2786	1.0897	4.5712	4.5712	4.3754	2.6679	6.5698	6.5698	2.7103

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	109.713	C1	C2	H10	122.235
C1	C3	C7	109.713	C1	C3	H11	122.235
C1	C4	C8	109.713	C1	C4	H12	122.235
C1	C5	C9	109.713	C1	C5	H13	122.235
C2	C1	C3	101.797	C2	C1	C4	113.439
C2	C1	C5	113.439	C2	C6	C7	109.388
C2	C6	H14	126.167	C3	C1	C4	113.439
C3	C1	C5	113.439	C3	C7	C6	109.388
C3	C7	H15	126.167	C4	C1	C5	101.797
C4	C8	C9	109.388	C4	C8	H16	126.167
C5	C9	C8	109.388	C5	C9	H17	126.167
C6	C2	H10	128.052	C6	C7	H15	124.445
C7	C3	H11	128.052	C7	C6	H14	124.445
C8	C4	H12	128.052	C8	C9	H17	124.445
C9	C5	H13	128.052	C9	C8	H16	124.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.252
2	C	-0.130
3	C	-0.130
4	C	-0.130
5	C	-0.130
6	C	-0.094
7	C	-0.094
8	C	-0.094
9	C	-0.094
10	H	0.084
11	H	0.084
12	H	0.084
13	H	0.084
14	H	0.077
15	H	0.077
16	H	0.077
17	H	0.077

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.802	0.000	0.000
y	0.000	-51.802	0.000
z	0.000	0.000	-47.944

Traceless
	x	y	z
x	-1.929	0.000	0.000
y	0.000	-1.929	0.000
z	0.000	0.000	3.857

Polar
3z²-r²	7.715
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	10.277	0.000	0.000
y	0.000	10.277	0.000
z	0.000	0.000	19.077

<r²> (average value of r²) Å²

<r²>	289.774
(<r²>)^1/2	17.023

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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