CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-347.255302
Energy at 298.15K	-347.262963
HF Energy	-347.255302
Nuclear repulsion energy	393.734916

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3158	0.00
2	A₁	3147	3129	0.00
3	A₁	1534	1525	0.00
4	A₁	1339	1331	0.00
5	A₁	1050	1044	0.00
6	A₁	994	988	0.00
7	A₁	843	838	0.00
8	A₁	429	426	0.00
9	A₂	905	900	0.00
10	A₂	690	686	0.00
11	A₂	509	506	0.00
12	B₁	911	906	0.00
13	B₁	739	734	0.00
14	B₁	600	597	0.00
15	B₁	212	211	0.00
16	B₂	3174	3156	11.87
17	B₂	3146	3128	14.31
18	B₂	1514	1506	10.02
19	B₂	1341	1333	2.81
20	B₂	1168	1162	8.94
21	B₂	1015	1009	7.52
22	B₂	968	962	25.26
23	B₂	801	796	8.89
24	E	3171	3152	8.21
24	E	3171	3152	8.21
25	E	3134	3116	5.94
25	E	3134	3116	5.94
26	E	1592	1582	0.01
26	E	1592	1582	0.01
27	E	1236	1229	0.99
27	E	1236	1229	0.99
28	E	1103	1096	0.08
28	E	1103	1096	0.08
29	E	1041	1035	10.71
29	E	1041	1035	10.71
30	E	907	902	0.05
30	E	907	902	0.05
31	E	789	784	2.75
31	E	789	784	2.75
32	E	731	727	57.95
32	E	731	727	57.95
33	E	502	499	1.29
33	E	502	499	1.29
34	E	106	105	0.67
34	E	106	105	0.67

Unscaled Zero Point Vibrational Energy (zpe) 29413.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 29243.1 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/cc-pVDZ

A	B	C
0.13937	0.04365	0.04365

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

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	0.956
C3	0.000	-1.186	0.956
C4	1.186	0.000	-0.956
C5	-1.186	0.000	-0.956
C6	0.000	0.736	2.239
C7	0.000	-0.736	2.239
C8	0.736	0.000	-2.239
C9	-0.736	0.000	-2.239
H10	0.000	2.225	0.606
H11	0.000	-2.225	0.606
H12	2.225	0.000	-0.606
H13	-2.225	0.000	-0.606
H14	0.000	1.363	3.141
H15	0.000	-1.363	3.141
H16	1.363	0.000	-3.141
H17	-1.363	0.000	-3.141

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5231	1.5231	1.5231	1.5231	2.3568	2.3568	2.3568	2.3568	2.3061	2.3061	2.3061	2.3061	3.4241	3.4241	3.4241	3.4241
C2	1.5231		2.3713	2.5433	2.5433	1.3591	2.3107	3.4865	3.4865	1.0967	3.4286	2.9660	2.9660	2.1922	3.3571	4.4778	4.4778
C3	1.5231	2.3713		2.5433	2.5433	2.3107	1.3591	3.4865	3.4865	3.4286	1.0967	2.9660	2.9660	3.3571	2.1922	4.4778	4.4778
C4	1.5231	2.5433	2.5433		2.3713	3.4865	3.4865	1.3591	2.3107	2.9660	2.9660	1.0967	3.4286	4.4778	4.4778	2.1922	3.3571
C5	1.5231	2.5433	2.5433	2.3713		3.4865	3.4865	2.3107	1.3591	2.9660	2.9660	3.4286	1.0967	4.4778	4.4778	3.3571	2.1922
C6	2.3568	1.3591	2.3107	3.4865	3.4865		1.4728	4.5971	4.5971	2.2094	3.3816	3.6861	3.6861	1.0986	2.2851	5.5986	5.5986
C7	2.3568	2.3107	1.3591	3.4865	3.4865	1.4728		4.5971	4.5971	3.3816	2.2094	3.6861	3.6861	2.2851	1.0986	5.5986	5.5986
C8	2.3568	3.4865	3.4865	1.3591	2.3107	4.5971	4.5971		1.4728	3.6861	3.6861	2.2094	3.3816	5.5986	5.5986	1.0986	2.2851
C9	2.3568	3.4865	3.4865	2.3107	1.3591	4.5971	4.5971	1.4728		3.6861	3.6861	3.3816	2.2094	5.5986	5.5986	2.2851	1.0986
H10	2.3061	1.0967	3.4286	2.9660	2.9660	2.2094	3.3816	3.6861	3.6861		4.4500	3.3722	3.3722	2.6775	4.3931	4.5663	4.5663
H11	2.3061	3.4286	1.0967	2.9660	2.9660	3.3816	2.2094	3.6861	3.6861	4.4500		3.3722	3.3722	4.3931	2.6775	4.5663	4.5663
H12	2.3061	2.9660	2.9660	1.0967	3.4286	3.6861	3.6861	2.2094	3.3816	3.3722	3.3722		4.4500	4.5663	4.5663	2.6775	4.3931
H13	2.3061	2.9660	2.9660	3.4286	1.0967	3.6861	3.6861	3.3816	2.2094	3.3722	3.3722	4.4500		4.5663	4.5663	4.3931	2.6775
H14	3.4241	2.1922	3.3571	4.4778	4.4778	1.0986	2.2851	5.5986	5.5986	2.6775	4.3931	4.5663	4.5663		2.7260	6.5713	6.5713
H15	3.4241	3.3571	2.1922	4.4778	4.4778	2.2851	1.0986	5.5986	5.5986	4.3931	2.6775	4.5663	4.5663	2.7260		6.5713	6.5713
H16	3.4241	4.4778	4.4778	2.1922	3.3571	5.5986	5.5986	1.0986	2.2851	4.5663	4.5663	2.6775	4.3931	6.5713	6.5713		2.7260
H17	3.4241	4.4778	4.4778	3.3571	2.1922	5.5986	5.5986	2.2851	1.0986	4.5663	4.5663	4.3931	2.6775	6.5713	6.5713	2.7260

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	109.579	C1	C2	H10	122.513
C1	C3	C7	109.579	C1	C3	H11	122.513
C1	C4	C8	109.579	C1	C4	H12	122.513
C1	C5	C9	109.579	C1	C5	H13	122.513
C2	C1	C3	102.235	C2	C1	C4	113.206
C2	C1	C5	113.206	C2	C6	C7	109.303
C2	C6	H14	125.919	C3	C1	C4	113.206
C3	C1	C5	113.206	C3	C7	C6	109.303
C3	C7	H15	125.919	C4	C1	C5	102.235
C4	C8	C9	109.303	C4	C8	H16	125.919
C5	C9	C8	109.303	C5	C9	H17	125.919
C6	C2	H10	127.908	C6	C7	H15	124.778
C7	C3	H11	127.908	C7	C6	H14	124.778
C8	C4	H12	127.908	C8	C9	H17	124.778
C9	C5	H13	127.908	C9	C8	H16	124.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	0.063
3	C	0.063
4	C	0.063
5	C	0.063
6	C	0.018
7	C	0.018
8	C	0.018
9	C	0.018
10	H	-0.018
11	H	-0.018
12	H	-0.018
13	H	-0.018
14	H	-0.019
15	H	-0.019
16	H	-0.019
17	H	-0.019

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.359	0.000	0.000
y	0.000	-52.359	0.000
z	0.000	0.000	-47.950

Traceless
	x	y	z
x	-2.205	0.000	0.000
y	0.000	-2.205	0.000
z	0.000	0.000	4.409

Polar
3z²-r²	8.818
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	10.479	0.000	0.000
y	0.000	10.479	0.000
z	0.000	0.000	19.549

<r²> (average value of r²) Å²

<r²>	288.942
(<r²>)^1/2	16.998

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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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/cc-pVDZ

States and conformations

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