CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-347.618948
Energy at 298.15K	-347.626898
HF Energy	-347.618948
Nuclear repulsion energy	397.040297

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3123	0.00
2	A₁	3253	3095	0.00
3	A₁	1614	1535	0.00
4	A₁	1411	1342	0.00
5	A₁	1116	1062	0.00
6	A₁	1026	976	0.00
7	A₁	876	834	0.00
8	A₁	443	422	0.00
9	A₂	958	912	0.00
10	A₂	734	699	0.00
11	A₂	529	503	0.00
12	B₁	963	917	0.00
13	B₁	784	746	0.00
14	B₁	626	595	0.00
15	B₁	220	209	0.00
16	B₂	3280	3121	12.82
17	B₂	3252	3094	15.52
18	B₂	1595	1518	8.92
19	B₂	1415	1346	0.55
20	B₂	1218	1159	6.75
21	B₂	1069	1017	10.45
22	B₂	1005	957	20.03
23	B₂	832	792	8.67
24	E	3276	3117	10.12
24	E	3276	3117	10.12
25	E	3240	3083	6.21
25	E	3240	3083	6.21
26	E	1676	1594	0.13
26	E	1676	1594	0.13
27	E	1313	1249	0.87
27	E	1313	1249	0.87
28	E	1164	1108	0.29
28	E	1164	1108	0.29
29	E	1100	1047	10.10
29	E	1100	1047	10.10
30	E	964	917	0.00
30	E	964	917	0.00
31	E	816	777	2.23
31	E	816	777	2.23
32	E	770	733	67.74
32	E	770	733	67.74
33	E	520	494	1.71
33	E	520	494	1.71
34	E	108	103	0.83
34	E	108	103	0.83

Unscaled Zero Point Vibrational Energy (zpe) 30697.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 29208.5 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 mPW1PW91/6-31G**

A	B	C
0.14146	0.04434	0.04434

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

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

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	0.952
C3	0.000	-1.177	0.952
C4	1.177	0.000	-0.952
C5	-1.177	0.000	-0.952
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	2.202	0.609
H11	0.000	-2.202	0.609
H12	2.202	0.000	-0.609
H13	-2.202	0.000	-0.609
H14	0.000	1.350	3.111
H15	0.000	-1.350	3.111
H16	1.350	0.000	-3.111
H17	-1.350	0.000	-3.111

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5137	1.5137	1.5137	1.5137	2.3380	2.3380	2.3380	2.3380	2.2848	2.2848	2.2848	2.2848	3.3910	3.3910	3.3910	3.3910
C2	1.5137		2.3533	2.5290	2.5290	1.3431	2.2925	3.4620	3.4620	1.0815	3.3963	2.9446	2.9446	2.1656	3.3229	4.4402	4.4402
C3	1.5137	2.3533		2.5290	2.5290	2.2925	1.3431	3.4620	3.4620	3.3963	1.0815	2.9446	2.9446	3.3229	2.1656	4.4402	4.4402
C4	1.5137	2.5290	2.5290		2.3533	3.4620	3.4620	1.3431	2.2925	2.9446	2.9446	1.0815	3.3963	4.4402	4.4402	2.1656	3.3229
C5	1.5137	2.5290	2.5290	2.3533		3.4620	3.4620	2.2925	1.3431	2.9446	2.9446	3.3963	1.0815	4.4402	4.4402	3.3229	2.1656
C6	2.3380	1.3431	2.2925	3.4620	3.4620		1.4668	4.5596	4.5596	2.1803	3.3488	3.6591	3.6591	1.0832	2.2655	5.5478	5.5478
C7	2.3380	2.2925	1.3431	3.4620	3.4620	1.4668		4.5596	4.5596	3.3488	2.1803	3.6591	3.6591	2.2655	1.0832	5.5478	5.5478
C8	2.3380	3.4620	3.4620	1.3431	2.2925	4.5596	4.5596		1.4668	3.6591	3.6591	2.1803	3.3488	5.5478	5.5478	1.0832	2.2655
C9	2.3380	3.4620	3.4620	2.2925	1.3431	4.5596	4.5596	1.4668		3.6591	3.6591	3.3488	2.1803	5.5478	5.5478	2.2655	1.0832
H10	2.2848	1.0815	3.3963	2.9446	2.9446	2.1803	3.3488	3.6591	3.6591		4.4044	3.3438	3.3438	2.6435	4.3447	4.5284	4.5284
H11	2.2848	3.3963	1.0815	2.9446	2.9446	3.3488	2.1803	3.6591	3.6591	4.4044		3.3438	3.3438	4.3447	2.6435	4.5284	4.5284
H12	2.2848	2.9446	2.9446	1.0815	3.3963	3.6591	3.6591	2.1803	3.3488	3.3438	3.3438		4.4044	4.5284	4.5284	2.6435	4.3447
H13	2.2848	2.9446	2.9446	3.3963	1.0815	3.6591	3.6591	3.3488	2.1803	3.3438	3.3438	4.4044		4.5284	4.5284	4.3447	2.6435
H14	3.3910	2.1656	3.3229	4.4402	4.4402	1.0832	2.2655	5.5478	5.5478	2.6435	4.3447	4.5284	4.5284		2.6992	6.5080	6.5080
H15	3.3910	3.3229	2.1656	4.4402	4.4402	2.2655	1.0832	5.5478	5.5478	4.3447	2.6435	4.5284	4.5284	2.6992		6.5080	6.5080
H16	3.3910	4.4402	4.4402	2.1656	3.3229	5.5478	5.5478	1.0832	2.2655	4.5284	4.5284	2.6435	4.3447	6.5080	6.5080		2.6992
H17	3.3910	4.4402	4.4402	3.3229	2.1656	5.5478	5.5478	2.2655	1.0832	4.5284	4.5284	4.3447	2.6435	6.5080	6.5080	2.6992

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	109.710	C1	C2	H10	122.497
C1	C3	C7	109.710	C1	C3	H11	122.497
C1	C4	C8	109.710	C1	C4	H12	122.497
C1	C5	C9	109.710	C1	C5	H13	122.497
C2	C1	C3	102.036	C2	C1	C4	113.312
C2	C1	C5	113.312	C2	C6	C7	109.271
C2	C6	H14	126.059	C3	C1	C4	113.312
C3	C1	C5	113.312	C3	C7	C6	109.271
C3	C7	H15	126.059	C4	C1	C5	102.036
C4	C8	C9	109.271	C4	C8	H16	126.059
C5	C9	C8	109.271	C5	C9	H17	126.059
C6	C2	H10	127.793	C6	C7	H15	124.670
C7	C3	H11	127.793	C7	C6	H14	124.670
C8	C4	H12	127.793	C8	C9	H17	124.670
C9	C5	H13	127.793	C9	C8	H16	124.670

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.224
2	C	-0.073
3	C	-0.073
4	C	-0.073
5	C	-0.073
6	C	-0.132
7	C	-0.132
8	C	-0.132
9	C	-0.132
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136
14	H	0.126
15	H	0.126
16	H	0.126
17	H	0.126

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.276	0.000	0.000
y	0.000	-51.276	0.000
z	0.000	0.000	-46.610

Traceless
	x	y	z
x	-2.333	0.000	0.000
y	0.000	-2.333	0.000
z	0.000	0.000	4.667

Polar
3z²-r²	9.333
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	9.424	0.000	0.000
y	0.000	9.424	0.000
z	0.000	0.000	18.095

<r²> (average value of r²) Å²

<r²>	284.117
(<r²>)^1/2	16.856

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

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

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: mPW1PW91/6-31G**

States and conformations

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