CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-53.981183
Energy at 298.15K	-53.989671
HF Energy	-53.981183
Nuclear repulsion energy	197.449450

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3069	0.00
2	A₁	3372	3046	0.00
3	A₁	1717	1551	0.00
4	A₁	1506	1360	0.00
5	A₁	1193	1078	0.00
6	A₁	1043	942	0.00
7	A₁	915	827	0.00
8	A₁	463	419	0.00
9	A₂	1068	965	0.00
10	A₂	820	741	0.00
11	A₂	558	504	0.00
12	B₁	1071	967	0.00
13	B₁	876	791	0.00
14	B₁	660	596	0.00
15	B₁	238	215	0.00
16	B₂	3396	3068	25.74
17	B₂	3371	3045	32.60
18	B₂	1707	1542	8.68
19	B₂	1515	1368	2.02
20	B₂	1288	1164	0.72
21	B₂	1131	1022	5.79
22	B₂	1030	930	12.51
23	B₂	874	790	8.14
24	E	3390	3063	28.20
24	E	3390	3063	28.20
25	E	3361	3036	4.08
25	E	3361	3036	4.08
26	E	1771	1600	0.26
26	E	1771	1600	0.26
27	E	1415	1278	0.00
27	E	1415	1278	0.00
28	E	1248	1127	3.85
28	E	1248	1127	3.85
29	E	1179	1065	13.87
29	E	1179	1065	13.87
30	E	1076	972	0.02
30	E	1076	972	0.02
31	E	862	778	0.96
31	E	862	778	0.96
32	E	832	751	106.62
32	E	832	751	106.62
33	E	546	493	3.62
33	E	546	493	3.62
34	E	138	125	1.24
34	E	138	125	1.24

Unscaled Zero Point Vibrational Energy (zpe) 32419.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 29287.8 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 HF/CEP-121G*

A	B	C
0.13990	0.04398	0.04398

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

Geometric Data calculated at HF/CEP-121G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.181	0.965
C3	0.000	-1.181	0.965
C4	1.181	0.000	-0.965
C5	-1.181	0.000	-0.965
C6	0.000	0.745	2.225
C7	0.000	-0.745	2.225
C8	0.745	0.000	-2.225
C9	-0.745	0.000	-2.225
H10	0.000	2.203	0.631
H11	0.000	-2.203	0.631
H12	2.203	0.000	-0.631
H13	-2.203	0.000	-0.631
H14	0.000	1.355	3.112
H15	0.000	-1.355	3.112
H16	1.355	0.000	-3.112
H17	-1.355	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		1.5249	1.5249	1.5249	1.5249	2.3467	2.3467	2.3467	2.3467	2.2914	2.2914	2.2914	2.2914	3.3940	3.3940	3.3940	3.3940
C2	1.5249		2.3612	2.5522	2.5522	1.3334	2.3012	3.4825	3.4825	1.0754	3.3999	2.9654	2.9654	2.1536	3.3225	4.4554	4.4554
C3	1.5249	2.3612		2.5522	2.5522	2.3012	1.3334	3.4825	3.4825	3.3999	1.0754	2.9654	2.9654	3.3225	2.1536	4.4554	4.4554
C4	1.5249	2.5522	2.5522		2.3612	3.4825	3.4825	1.3334	2.3012	2.9654	2.9654	1.0754	3.3999	4.4554	4.4554	2.1536	3.3225
C5	1.5249	2.5522	2.5522	2.3612		3.4825	3.4825	2.3012	1.3334	2.9654	2.9654	3.3999	1.0754	4.4554	4.4554	3.3225	2.1536
C6	2.3467	1.3334	2.3012	3.4825	3.4825		1.4896	4.5736	4.5736	2.1605	3.3512	3.6831	3.6831	1.0763	2.2796	5.5565	5.5565
C7	2.3467	2.3012	1.3334	3.4825	3.4825	1.4896		4.5736	4.5736	3.3512	2.1605	3.6831	3.6831	2.2796	1.0763	5.5565	5.5565
C8	2.3467	3.4825	3.4825	1.3334	2.3012	4.5736	4.5736		1.4896	3.6831	3.6831	2.1605	3.3512	5.5565	5.5565	1.0763	2.2796
C9	2.3467	3.4825	3.4825	2.3012	1.3334	4.5736	4.5736	1.4896		3.6831	3.6831	3.3512	2.1605	5.5565	5.5565	2.2796	1.0763
H10	2.2914	1.0754	3.3999	2.9654	2.9654	2.1605	3.3512	3.6831	3.6831		4.4056	3.3611	3.3611	2.6215	4.3376	4.5493	4.5493
H11	2.2914	3.3999	1.0754	2.9654	2.9654	3.3512	2.1605	3.6831	3.6831	4.4056		3.3611	3.3611	4.3376	2.6215	4.5493	4.5493
H12	2.2914	2.9654	2.9654	1.0754	3.3999	3.6831	3.6831	2.1605	3.3512	3.3611	3.3611		4.4056	4.5493	4.5493	2.6215	4.3376
H13	2.2914	2.9654	2.9654	3.3999	1.0754	3.6831	3.6831	3.3512	2.1605	3.3611	3.3611	4.4056		4.5493	4.5493	4.3376	2.6215
H14	3.3940	2.1536	3.3225	4.4554	4.4554	1.0763	2.2796	5.5565	5.5565	2.6215	4.3376	4.5493	4.5493		2.7109	6.5118	6.5118
H15	3.3940	3.3225	2.1536	4.4554	4.4554	2.2796	1.0763	5.5565	5.5565	4.3376	2.6215	4.5493	4.5493	2.7109		6.5118	6.5118
H16	3.3940	4.4554	4.4554	2.1536	3.3225	5.5565	5.5565	1.0763	2.2796	4.5493	4.5493	2.6215	4.3376	6.5118	6.5118		2.7109
H17	3.3940	4.4554	4.4554	3.3225	2.1536	5.5565	5.5565	2.2796	1.0763	4.5493	4.5493	4.3376	2.6215	6.5118	6.5118	2.7109

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	110.189	C1	C2	H10	122.629
C1	C3	C7	110.189	C1	C3	H11	122.629
C1	C4	C8	110.189	C1	C4	H12	122.629
C1	C5	C9	110.189	C1	C5	H13	122.629
C2	C1	C3	101.470	C2	C1	C4	113.614
C2	C1	C5	113.614	C2	C6	C7	109.077
C2	C6	H14	126.359	C3	C1	C4	113.614
C3	C1	C5	113.614	C3	C7	C6	109.077
C3	C7	H15	126.359	C4	C1	C5	101.470
C4	C8	C9	109.077	C4	C8	H16	126.359
C5	C9	C8	109.077	C5	C9	H17	126.359
C6	C2	H10	127.182	C6	C7	H15	124.565
C7	C3	H11	127.182	C7	C6	H14	124.565
C8	C4	H12	127.182	C8	C9	H17	124.565
C9	C5	H13	127.182	C9	C8	H16	124.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.210
2	C	-0.320
3	C	-0.320
4	C	-0.320
5	C	-0.320
6	C	-0.214
7	C	-0.214
8	C	-0.214
9	C	-0.214
10	H	0.244
11	H	0.244
12	H	0.244
13	H	0.244
14	H	0.237
15	H	0.237
16	H	0.237
17	H	0.237

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.394	0.000	0.000
y	0.000	-53.394	0.000
z	0.000	0.000	-46.836

Traceless
	x	y	z
x	-3.279	0.000	0.000
y	0.000	-3.279	0.000
z	0.000	0.000	6.558

Polar
3z²-r²	13.116
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	10.319	0.000	0.000
y	0.000	10.319	0.000
z	0.000	0.000	18.772

<r²> (average value of r²) Å²

<r²>	224.377
(<r²>)^1/2	14.979

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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