CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-345.625183
Energy at 298.15K	-345.633239
HF Energy	-345.625183
Nuclear repulsion energy	394.995254

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3134	0.00
2	A₁	3279	3106	0.00
3	A₁	1596	1512	0.00
4	A₁	1403	1329	0.00
5	A₁	1149	1088	0.00
6	A₁	987	935	0.00
7	A₁	882	835	0.00
8	A₁	449	425	0.00
9	A₂	1025	970	0.00
10	A₂	785	744	0.00
11	A₂	541	513	0.00
12	B₁	1030	975	0.00
13	B₁	832	788	0.00
14	B₁	638	604	0.00
15	B₁	238	226	0.00
16	B₂	3308	3133	12.40
17	B₂	3278	3105	0.01
18	B₂	1576	1492	9.61
19	B₂	1405	1331	0.29
20	B₂	1236	1171	6.43
21	B₂	1091	1033	19.75
22	B₂	971	919	10.69
23	B₂	855	810	11.78
24	E	3296	3122	6.13
24	E	3296	3122	6.13
25	E	3273	3100	1.35
25	E	3273	3100	1.35
26	E	1656	1569	1.12
26	E	1656	1569	1.12
27	E	1339	1268	1.33
27	E	1339	1268	1.33
28	E	1173	1111	0.19
28	E	1173	1111	0.19
29	E	1100	1042	12.96
29	E	1100	1042	12.96
30	E	1024	970	0.43
30	E	1024	970	0.43
31	E	850	805	0.14
31	E	850	805	0.14
32	E	800	757	95.95
32	E	800	757	95.95
33	E	521	493	2.50
33	E	521	493	2.50
34	E	88	84	1.03
34	E	88	84	1.03

Unscaled Zero Point Vibrational Energy (zpe) 31050.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 29410.7 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 M06-2X/3-21G*

A	B	C
0.13891	0.04398	0.04398

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

Geometric Data calculated at M06-2X/3-21G*

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	0.957
C3	0.000	-1.188	0.957
C4	1.188	0.000	-0.957
C5	-1.188	0.000	-0.957
C6	0.000	0.745	2.226
C7	0.000	-0.745	2.226
C8	0.745	0.000	-2.226
C9	-0.745	0.000	-2.226
H10	0.000	2.207	0.602
H11	0.000	-2.207	0.602
H12	2.207	0.000	-0.602
H13	-2.207	0.000	-0.602
H14	0.000	1.352	3.120
H15	0.000	-1.352	3.120
H16	1.352	0.000	-3.120
H17	-1.352	0.000	-3.120

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5253	1.5253	1.5253	1.5253	2.3477	2.3477	2.3477	2.3477	2.2882	2.2882	2.2882	2.2882	3.4005	3.4005	3.4005	3.4005
C2	1.5253		2.3756	2.5464	2.5464	1.3447	2.3122	3.4783	3.4783	1.0795	3.4138	2.9521	2.9521	2.1695	3.3364	4.4566	4.4566
C3	1.5253	2.3756		2.5464	2.5464	2.3122	1.3447	3.4783	3.4783	3.4138	1.0795	2.9521	2.9521	3.3364	2.1695	4.4566	4.4566
C4	1.5253	2.5464	2.5464		2.3756	3.4783	3.4783	1.3447	2.3122	2.9521	2.9521	1.0795	3.4138	4.4566	4.4566	2.1695	3.3364
C5	1.5253	2.5464	2.5464	2.3756		3.4783	3.4783	2.3122	1.3447	2.9521	2.9521	3.4138	1.0795	4.4566	4.4566	3.3364	2.1695
C6	2.3477	1.3447	2.3122	3.4783	3.4783		1.4892	4.5757	4.5757	2.1858	3.3694	3.6646	3.6646	1.0806	2.2793	5.5649	5.5649
C7	2.3477	2.3122	1.3447	3.4783	3.4783	1.4892		4.5757	4.5757	3.3694	2.1858	3.6646	3.6646	2.2793	1.0806	5.5649	5.5649
C8	2.3477	3.4783	3.4783	1.3447	2.3122	4.5757	4.5757		1.4892	3.6646	3.6646	2.1858	3.3694	5.5649	5.5649	1.0806	2.2793
C9	2.3477	3.4783	3.4783	2.3122	1.3447	4.5757	4.5757	1.4892		3.6646	3.6646	3.3694	2.1858	5.5649	5.5649	2.2793	1.0806
H10	2.2882	1.0795	3.4138	2.9521	2.9521	2.1858	3.3694	3.6646	3.6646		4.4149	3.3462	3.3462	2.6591	4.3601	4.5340	4.5340
H11	2.2882	3.4138	1.0795	2.9521	2.9521	3.3694	2.1858	3.6646	3.6646	4.4149		3.3462	3.3462	4.3601	2.6591	4.5340	4.5340
H12	2.2882	2.9521	2.9521	1.0795	3.4138	3.6646	3.6646	2.1858	3.3694	3.3462	3.3462		4.4149	4.5340	4.5340	2.6591	4.3601
H13	2.2882	2.9521	2.9521	3.4138	1.0795	3.6646	3.6646	3.3694	2.1858	3.3462	3.3462	4.4149		4.5340	4.5340	4.3601	2.6591
H14	3.4005	2.1695	3.3364	4.4566	4.4566	1.0806	2.2793	5.5649	5.5649	2.6591	4.3601	4.5340	4.5340		2.7044	6.5266	6.5266
H15	3.4005	3.3364	2.1695	4.4566	4.4566	2.2793	1.0806	5.5649	5.5649	4.3601	2.6591	4.5340	4.5340	2.7044		6.5266	6.5266
H16	3.4005	4.4566	4.4566	2.1695	3.3364	5.5649	5.5649	1.0806	2.2793	4.5340	4.5340	2.6591	4.3601	6.5266	6.5266		2.7044
H17	3.4005	4.4566	4.4566	3.3364	2.1695	5.5649	5.5649	2.2793	1.0806	4.5340	4.5340	4.3601	2.6591	6.5266	6.5266	2.7044

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	109.610	C1	C2	H10	121.972
C1	C3	C7	109.610	C1	C3	H11	121.972
C1	C4	C8	109.610	C1	C4	H12	121.972
C1	C5	C9	109.610	C1	C5	H13	121.972
C2	C1	C3	102.293	C2	C1	C4	113.175
C2	C1	C5	113.175	C2	C6	C7	109.244
C2	C6	H14	126.546	C3	C1	C4	113.175
C3	C1	C5	113.175	C3	C7	C6	109.244
C3	C7	H15	126.546	C4	C1	C5	102.293
C4	C8	C9	109.244	C4	C8	H16	126.546
C5	C9	C8	109.244	C5	C9	H17	126.546
C6	C2	H10	128.418	C6	C7	H15	124.211
C7	C3	H11	128.418	C7	C6	H14	124.211
C8	C4	H12	128.418	C8	C9	H17	124.211
C9	C5	H13	128.418	C9	C8	H16	124.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.103
3	C	-0.103
4	C	-0.103
5	C	-0.103
6	C	-0.219
7	C	-0.219
8	C	-0.219
9	C	-0.219
10	H	0.216
11	H	0.216
12	H	0.216
13	H	0.216
14	H	0.207
15	H	0.207
16	H	0.207
17	H	0.207

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.550	0.000	0.000
y	0.000	-52.550	0.000
z	0.000	0.000	-47.160

Traceless
	x	y	z
x	-2.695	0.000	0.000
y	0.000	-2.695	0.000
z	0.000	0.000	5.390

Polar
3z²-r²	10.780
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	8.279	0.000	0.000
y	0.000	8.279	0.000
z	0.000	0.000	16.963

<r²> (average value of r²) Å²

<r²>	287.007
(<r²>)^1/2	16.941

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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