CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-347.630826
Energy at 298.15K	-347.638777
HF Energy	-347.630826
Nuclear repulsion energy	396.710834

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3121	0.00
2	A₁	3252	3095	0.00
3	A₁	1603	1526	0.00
4	A₁	1405	1337	0.00
5	A₁	1114	1060	0.00
6	A₁	1023	974	0.00
7	A₁	875	833	0.00
8	A₁	442	421	0.00
9	A₂	956	910	0.00
10	A₂	730	695	0.00
11	A₂	527	502	0.00
12	B₁	961	915	0.00
13	B₁	783	746	0.00
14	B₁	621	591	0.00
15	B₁	219	208	0.00
16	B₂	3277	3119	11.92
17	B₂	3251	3094	13.37
18	B₂	1584	1508	14.45
19	B₂	1408	1340	0.54
20	B₂	1215	1156	6.81
21	B₂	1067	1016	10.87
22	B₂	1003	955	23.33
23	B₂	830	790	9.35
24	E	3273	3116	7.92
24	E	3273	3116	7.92
25	E	3240	3084	5.25
25	E	3240	3084	5.25
26	E	1662	1582	0.13
26	E	1662	1582	0.13
27	E	1309	1246	0.63
27	E	1309	1246	0.63
28	E	1162	1106	0.20
28	E	1162	1106	0.20
29	E	1097	1044	14.49
29	E	1097	1044	14.49
30	E	964	918	0.00
30	E	964	918	0.00
31	E	816	777	1.95
31	E	816	777	1.95
32	E	763	727	95.74
32	E	763	727	95.74
33	E	517	492	2.44
33	E	517	492	2.44
34	E	112	106	0.92
34	E	112	106	0.92

Unscaled Zero Point Vibrational Energy (zpe) 30627.2 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 29151.0 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 mPW1PW91/6-31+G**

A	B	C
0.14129	0.04426	0.04426

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

Geometric Data calculated at mPW1PW91/6-31+G**

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	0.953
C3	0.000	-1.177	0.953
C4	1.177	0.000	-0.953
C5	-1.177	0.000	-0.953
C6	0.000	0.734	2.223
C7	0.000	-0.734	2.223
C8	0.734	0.000	-2.223
C9	-0.734	0.000	-2.223
H10	0.000	2.204	0.610
H11	0.000	-2.204	0.610
H12	2.204	0.000	-0.610
H13	-2.204	0.000	-0.610
H14	0.000	1.351	3.113
H15	0.000	-1.351	3.113
H16	1.351	0.000	-3.113
H17	-1.351	0.000	-3.113

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5145	1.5145	1.5145	1.5145	2.3405	2.3405	2.3405	2.3405	2.2865	2.2865	2.2865	2.2865	3.3934	3.3934	3.3934	3.3934
C2	1.5145		2.3547	2.5302	2.5302	1.3452	2.2946	3.4650	3.4650	1.0820	3.3983	2.9469	2.9469	2.1671	3.3257	4.4428	4.4428
C3	1.5145	2.3547		2.5302	2.5302	2.2946	1.3452	3.4650	3.4650	3.3983	1.0820	2.9469	2.9469	3.3257	2.1671	4.4428	4.4428
C4	1.5145	2.5302	2.5302		2.3547	3.4650	3.4650	1.3452	2.2946	2.9469	2.9469	1.0820	3.3983	4.4428	4.4428	2.1671	3.3257
C5	1.5145	2.5302	2.5302	2.3547		3.4650	3.4650	2.2946	1.3452	2.9469	2.9469	3.3983	1.0820	4.4428	4.4428	3.3257	2.1671
C6	2.3405	1.3452	2.2946	3.4650	3.4650		1.4676	4.5646	4.5646	2.1820	3.3510	3.6630	3.6630	1.0834	2.2671	5.5524	5.5524
C7	2.3405	2.2946	1.3452	3.4650	3.4650	1.4676		4.5646	4.5646	3.3510	2.1820	3.6630	3.6630	2.2671	1.0834	5.5524	5.5524
C8	2.3405	3.4650	3.4650	1.3452	2.2946	4.5646	4.5646		1.4676	3.6630	3.6630	2.1820	3.3510	5.5524	5.5524	1.0834	2.2671
C9	2.3405	3.4650	3.4650	2.2946	1.3452	4.5646	4.5646	1.4676		3.6630	3.6630	3.3510	2.1820	5.5524	5.5524	2.2671	1.0834
H10	2.2865	1.0820	3.3983	2.9469	2.9469	2.1820	3.3510	3.6630	3.6630		4.4074	3.3467	3.3467	2.6439	4.3476	4.5322	4.5322
H11	2.2865	3.3983	1.0820	2.9469	2.9469	3.3510	2.1820	3.6630	3.6630	4.4074		3.3467	3.3467	4.3476	2.6439	4.5322	4.5322
H12	2.2865	2.9469	2.9469	1.0820	3.3983	3.6630	3.6630	2.1820	3.3510	3.3467	3.3467		4.4074	4.5322	4.5322	2.6439	4.3476
H13	2.2865	2.9469	2.9469	3.3983	1.0820	3.6630	3.6630	3.3510	2.1820	3.3467	3.3467	4.4074		4.5322	4.5322	4.3476	2.6439
H14	3.3934	2.1671	3.3257	4.4428	4.4428	1.0834	2.2671	5.5524	5.5524	2.6439	4.3476	4.5322	4.5322		2.7026	6.5121	6.5121
H15	3.3934	3.3257	2.1671	4.4428	4.4428	2.2671	1.0834	5.5524	5.5524	4.3476	2.6439	4.5322	4.5322	2.7026		6.5121	6.5121
H16	3.3934	4.4428	4.4428	2.1671	3.3257	5.5524	5.5524	1.0834	2.2671	4.5322	4.5322	2.6439	4.3476	6.5121	6.5121		2.7026
H17	3.3934	4.4428	4.4428	3.3257	2.1671	5.5524	5.5524	2.2671	1.0834	4.5322	4.5322	4.3476	2.6439	6.5121	6.5121	2.7026

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	109.723	C1	C2	H10	122.564
C1	C3	C7	109.723	C1	C3	H11	122.564
C1	C4	C8	109.723	C1	C4	H12	122.564
C1	C5	C9	109.723	C1	C5	H13	122.564
C2	C1	C3	102.047	C2	C1	C4	113.306
C2	C1	C5	113.306	C2	C6	C7	109.253
C2	C6	H14	125.998	C3	C1	C4	113.306
C3	C1	C5	113.306	C3	C7	C6	109.253
C3	C7	H15	125.998	C4	C1	C5	102.047
C4	C8	C9	109.253	C4	C8	H16	125.998
C5	C9	C8	109.253	C5	C9	H17	125.998
C6	C2	H10	127.713	C6	C7	H15	124.749
C7	C3	H11	127.713	C7	C6	H14	124.749
C8	C4	H12	127.713	C8	C9	H17	124.749
C9	C5	H13	127.713	C9	C8	H16	124.749

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.716
2	C	-0.377
3	C	-0.377
4	C	-0.377
5	C	-0.377
6	C	-0.127
7	C	-0.127
8	C	-0.127
9	C	-0.127
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.165
14	H	0.160
15	H	0.160
16	H	0.160
17	H	0.160

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.952	0.000	0.000
y	0.000	-52.952	0.000
z	0.000	0.000	-47.424

Traceless
	x	y	z
x	-2.764	0.000	0.000
y	0.000	-2.764	0.000
z	0.000	0.000	5.527

Polar
3z²-r²	11.055
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	11.826	0.000	0.000
y	0.000	11.826	0.000
z	0.000	0.000	19.555

<r²> (average value of r²) Å²

<r²>	285.415
(<r²>)^1/2	16.894

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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