CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-347.310381
Energy at 298.15K	-347.318315
HF Energy	-347.310381
Nuclear repulsion energy	397.016455

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3126	0.00
2	A₁	3245	3097	0.00
3	A₁	1612	1538	0.00
4	A₁	1407	1343	0.00
5	A₁	1112	1061	0.00
6	A₁	1026	979	0.00
7	A₁	876	836	0.00
8	A₁	443	423	0.00
9	A₂	954	911	0.00
10	A₂	731	698	0.00
11	A₂	528	504	0.00
12	B₁	960	916	0.00
13	B₁	782	746	0.00
14	B₁	625	597	0.00
15	B₁	219	209	0.00
16	B₂	3273	3123	11.95
17	B₂	3244	3096	15.62
18	B₂	1594	1521	8.64
19	B₂	1412	1347	0.65
20	B₂	1217	1161	7.05
21	B₂	1067	1018	10.45
22	B₂	1005	959	20.10
23	B₂	832	794	8.49
24	E	3270	3120	9.61
24	E	3270	3120	9.61
25	E	3232	3085	6.47
25	E	3232	3085	6.47
26	E	1673	1597	0.15
26	E	1673	1597	0.15
27	E	1309	1249	0.86
27	E	1309	1249	0.86
28	E	1163	1110	0.32
28	E	1163	1110	0.32
29	E	1098	1048	9.87
29	E	1098	1048	9.87
30	E	960	916	0.01
30	E	960	916	0.01
31	E	815	778	2.49
31	E	815	778	2.49
32	E	768	733	66.45
32	E	768	733	66.45
33	E	519	496	1.67
33	E	519	496	1.67
34	E	108	103	0.82
34	E	108	103	0.82

Unscaled Zero Point Vibrational Energy (zpe) 30633.2 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 29233.3 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 HSEh1PBE/6-31G**

A	B	C
0.14145	0.04435	0.04435

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

Geometric Data calculated at HSEh1PBE/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	1.177	0.951
C3	0.000	-1.177	0.951
C4	1.177	0.000	-0.951
C5	-1.177	0.000	-0.951
C6	0.000	0.733	2.220
C7	0.000	-0.733	2.220
C8	0.733	0.000	-2.220
C9	-0.733	0.000	-2.220
H10	0.000	2.203	0.607
H11	0.000	-2.203	0.607
H12	2.203	0.000	-0.607
H13	-2.203	0.000	-0.607
H14	0.000	1.350	3.112
H15	0.000	-1.350	3.112
H16	1.350	0.000	-3.112
H17	-1.350	0.000	-3.112

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5132	1.5132	1.5132	1.5132	2.3379	2.3379	2.3379	2.3379	2.2851	2.2851	2.2851	2.2851	3.3921	3.3921	3.3921	3.3921
C2	1.5132		2.3533	2.5279	2.5279	1.3437	2.2927	3.4612	3.4612	1.0828	3.3973	2.9438	2.9438	2.1672	3.3244	4.4404	4.4404
C3	1.5132	2.3533		2.5279	2.5279	2.2927	1.3437	3.4612	3.4612	3.3973	1.0828	2.9438	2.9438	3.3244	2.1672	4.4404	4.4404
C4	1.5132	2.5279	2.5279		2.3533	3.4612	3.4612	1.3437	2.2927	2.9438	2.9438	1.0828	3.3973	4.4404	4.4404	2.1672	3.3244
C5	1.5132	2.5279	2.5279	2.3533		3.4612	3.4612	2.2927	1.3437	2.9438	2.9438	3.3973	1.0828	4.4404	4.4404	3.3244	2.1672
C6	2.3379	1.3437	2.2927	3.4612	3.4612		1.4665	4.5593	4.5593	2.1824	3.3503	3.6580	3.6580	1.0845	2.2663	5.5486	5.5486
C7	2.3379	2.2927	1.3437	3.4612	3.4612	1.4665		4.5593	4.5593	3.3503	2.1824	3.6580	3.6580	2.2663	1.0845	5.5486	5.5486
C8	2.3379	3.4612	3.4612	1.3437	2.2927	4.5593	4.5593		1.4665	3.6580	3.6580	2.1824	3.3503	5.5486	5.5486	1.0845	2.2663
C9	2.3379	3.4612	3.4612	2.2927	1.3437	4.5593	4.5593	1.4665		3.6580	3.6580	3.3503	2.1824	5.5486	5.5486	2.2663	1.0845
H10	2.2851	1.0828	3.3973	2.9438	2.9438	2.1824	3.3503	3.6580	3.6580		4.4062	3.3436	3.3436	2.6463	4.3476	4.5281	4.5281
H11	2.2851	3.3973	1.0828	2.9438	2.9438	3.3503	2.1824	3.6580	3.6580	4.4062		3.3436	3.3436	4.3476	2.6463	4.5281	4.5281
H12	2.2851	2.9438	2.9438	1.0828	3.3973	3.6580	3.6580	2.1824	3.3503	3.3436	3.3436		4.4062	4.5281	4.5281	2.6463	4.3476
H13	2.2851	2.9438	2.9438	3.3973	1.0828	3.6580	3.6580	3.3503	2.1824	3.3436	3.3436	4.4062		4.5281	4.5281	4.3476	2.6463
H14	3.3921	2.1672	3.3244	4.4404	4.4404	1.0845	2.2663	5.5486	5.5486	2.6463	4.3476	4.5281	4.5281		2.7005	6.5099	6.5099
H15	3.3921	3.3244	2.1672	4.4404	4.4404	2.2663	1.0845	5.5486	5.5486	4.3476	2.6463	4.5281	4.5281	2.7005		6.5099	6.5099
H16	3.3921	4.4404	4.4404	2.1672	3.3244	5.5486	5.5486	1.0845	2.2663	4.5281	4.5281	2.6463	4.3476	6.5099	6.5099		2.7005
H17	3.3921	4.4404	4.4404	3.3244	2.1672	5.5486	5.5486	2.2663	1.0845	4.5281	4.5281	4.3476	2.6463	6.5099	6.5099	2.7005

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	109.692	C1	C2	H10	122.471
C1	C3	C7	109.692	C1	C3	H11	122.471
C1	C4	C8	109.692	C1	C4	H12	122.471
C1	C5	C9	109.692	C1	C5	H13	122.471
C2	C1	C3	102.080	C2	C1	C4	113.289
C2	C1	C5	113.289	C2	C6	C7	109.268
C2	C6	H14	126.057	C3	C1	C4	113.289
C3	C1	C5	113.289	C3	C7	C6	109.268
C3	C7	H15	126.057	C4	C1	C5	102.080
C4	C8	C9	109.268	C4	C8	H16	126.057
C5	C9	C8	109.268	C5	C9	H17	126.057
C6	C2	H10	127.837	C6	C7	H15	124.674
C7	C3	H11	127.837	C7	C6	H14	124.674
C8	C4	H12	127.837	C8	C9	H17	124.674
C9	C5	H13	127.837	C9	C8	H16	124.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.070
3	C	-0.070
4	C	-0.070
5	C	-0.070
6	C	-0.128
7	C	-0.128
8	C	-0.128
9	C	-0.128
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.132
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.395	0.000	0.000
y	0.000	-51.395	0.000
z	0.000	0.000	-46.764

Traceless
	x	y	z
x	-2.315	0.000	0.000
y	0.000	-2.315	0.000
z	0.000	0.000	4.631

Polar
3z²-r²	9.262
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	9.456	0.000	0.000
y	0.000	9.456	0.000
z	0.000	0.000	18.154

<r²> (average value of r²) Å²

<r²>	284.178
(<r²>)^1/2	16.858

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

using model chemistry: HSEh1PBE/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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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: HSEh1PBE/6-31G**

States and conformations

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