CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-53.950903
Energy at 298.15K	-53.959267
HF Energy	-53.950903
Nuclear repulsion energy	196.634642

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3428	3078	0.00
2	A₁	3398	3052	0.00
3	A₁	1751	1572	0.00
4	A₁	1505	1351	0.00
5	A₁	1189	1068	0.00
6	A₁	1060	952	0.00
7	A₁	914	821	0.00
8	A₁	460	413	0.00
9	A₂	1063	955	0.00
10	A₂	830	745	0.00
11	A₂	547	491	0.00
12	B₁	1067	958	0.00
13	B₁	885	795	0.00
14	B₁	650	584	0.00
15	B₁	236	212	0.00
16	B₂	3425	3076	29.03
17	B₂	3397	3051	30.29
18	B₂	1742	1564	9.87
19	B₂	1518	1363	0.80
20	B₂	1295	1163	1.20
21	B₂	1133	1018	5.78
22	B₂	1045	938	15.58
23	B₂	866	778	9.17
24	E	3420	3071	31.89
24	E	3420	3071	31.89
25	E	3386	3040	4.20
25	E	3386	3040	4.20
26	E	1799	1615	0.45
26	E	1799	1615	0.45
27	E	1409	1265	0.01
27	E	1409	1265	0.01
28	E	1257	1129	5.81
28	E	1257	1129	5.81
29	E	1178	1058	10.98
29	E	1178	1058	10.98
30	E	1069	960	0.00
30	E	1069	960	0.00
31	E	854	767	43.00
31	E	854	767	43.00
32	E	844	758	71.21
32	E	844	758	71.21
33	E	542	487	3.24
33	E	542	487	3.24
34	E	116	104	1.49
34	E	116	104	1.49

Unscaled Zero Point Vibrational Energy (zpe) 32575.5 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 29252.8 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-31G*

A	B	C
0.13895	0.04366	0.04366

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

Geometric Data calculated at HF/CEP-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	1.185	0.961
C3	0.000	-1.185	0.961
C4	1.185	0.000	-0.961
C5	-1.185	0.000	-0.961
C6	0.000	0.747	2.237
C7	0.000	-0.747	2.237
C8	0.747	0.000	-2.237
C9	-0.747	0.000	-2.237
H10	0.000	2.209	0.623
H11	0.000	-2.209	0.623
H12	2.209	0.000	-0.623
H13	-2.209	0.000	-0.623
H14	0.000	1.363	3.124
H15	0.000	-1.363	3.124
H16	1.363	0.000	-3.124
H17	-1.363	0.000	-3.124

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	2.3586	2.3586	2.3586	2.3586	2.2949	2.2949	2.2949	2.2949	3.4079	3.4079	3.4079	3.4079
C2	1.5253		2.3696	2.5494	2.5494	1.3494	2.3155	3.4911	3.4911	1.0783	3.4103	2.9647	2.9647	2.1702	3.3417	4.4657	4.4657
C3	1.5253	2.3696		2.5494	2.5494	2.3155	1.3494	3.4911	3.4911	3.4103	1.0783	2.9647	2.9647	3.3417	2.1702	4.4657	4.4657
C4	1.5253	2.5494	2.5494		2.3696	3.4911	3.4911	1.3494	2.3155	2.9647	2.9647	1.0783	3.4103	4.4657	4.4657	2.1702	3.3417
C5	1.5253	2.5494	2.5494	2.3696		3.4911	3.4911	2.3155	1.3494	2.9647	2.9647	3.4103	1.0783	4.4657	4.4657	3.3417	2.1702
C6	2.3586	1.3494	2.3155	3.4911	3.4911		1.4943	4.5973	4.5973	2.1778	3.3680	3.6899	3.6899	1.0792	2.2883	5.5814	5.5814
C7	2.3586	2.3155	1.3494	3.4911	3.4911	1.4943		4.5973	4.5973	3.3680	2.1778	3.6899	3.6899	2.2883	1.0792	5.5814	5.5814
C8	2.3586	3.4911	3.4911	1.3494	2.3155	4.5973	4.5973		1.4943	3.6899	3.6899	2.1778	3.3680	5.5814	5.5814	1.0792	2.2883
C9	2.3586	3.4911	3.4911	2.3155	1.3494	4.5973	4.5973	1.4943		3.6899	3.6899	3.3680	2.1778	5.5814	5.5814	2.2883	1.0792
H10	2.2949	1.0783	3.4103	2.9647	2.9647	2.1778	3.3680	3.6899	3.6899		4.4175	3.3628	3.3628	2.6403	4.3599	4.5574	4.5574
H11	2.2949	3.4103	1.0783	2.9647	2.9647	3.3680	2.1778	3.6899	3.6899	4.4175		3.3628	3.3628	4.3599	2.6403	4.5574	4.5574
H12	2.2949	2.9647	2.9647	1.0783	3.4103	3.6899	3.6899	2.1778	3.3680	3.3628	3.3628		4.4175	4.5574	4.5574	2.6403	4.3599
H13	2.2949	2.9647	2.9647	3.4103	1.0783	3.6899	3.6899	3.3680	2.1778	3.3628	3.3628	4.4175		4.5574	4.5574	4.3599	2.6403
H14	3.4079	2.1702	3.3417	4.4657	4.4657	1.0792	2.2883	5.5814	5.5814	2.6403	4.3599	4.5574	4.5574		2.7250	6.5377	6.5377
H15	3.4079	3.3417	2.1702	4.4657	4.4657	2.2883	1.0792	5.5814	5.5814	4.3599	2.6403	4.5574	4.5574	2.7250		6.5377	6.5377
H16	3.4079	4.4657	4.4657	2.1702	3.3417	5.5814	5.5814	1.0792	2.2883	4.5574	4.5574	2.6403	4.3599	6.5377	6.5377		2.7250
H17	3.4079	4.4657	4.4657	3.3417	2.1702	5.5814	5.5814	2.2883	1.0792	4.5574	4.5574	4.3599	2.6403	6.5377	6.5377	2.7250

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	110.112	C1	C2	H10	122.695
C1	C3	C7	110.112	C1	C3	H11	122.695
C1	C4	C8	110.112	C1	C4	H12	122.695
C1	C5	C9	110.112	C1	C5	H13	122.695
C2	C1	C3	101.925	C2	C1	C4	113.371
C2	C1	C5	113.371	C2	C6	C7	108.926
C2	C6	H14	126.309	C3	C1	C4	113.371
C3	C1	C5	113.371	C3	C7	C6	108.926
C3	C7	H15	126.309	C4	C1	C5	101.925
C4	C8	C9	108.926	C4	C8	H16	126.309
C5	C9	C8	108.926	C5	C9	H17	126.309
C6	C2	H10	127.194	C6	C7	H15	124.765
C7	C3	H11	127.194	C7	C6	H14	124.765
C8	C4	H12	127.194	C8	C9	H17	124.765
C9	C5	H13	127.194	C9	C8	H16	124.765

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.095
2	C	-0.308
3	C	-0.308
4	C	-0.308
5	C	-0.308
6	C	-0.290
7	C	-0.290
8	C	-0.290
9	C	-0.290
10	H	0.286
11	H	0.286
12	H	0.286
13	H	0.286
14	H	0.289
15	H	0.289
16	H	0.289
17	H	0.289

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.273	0.000	0.000
y	0.000	-53.273	0.000
z	0.000	0.000	-46.706

Traceless
	x	y	z
x	-3.283	0.000	0.000
y	0.000	-3.283	0.000
z	0.000	0.000	6.567

Polar
3z²-r²	13.134
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	9.811	0.000	0.000
y	0.000	9.811	0.000
z	0.000	0.000	18.559

<r²> (average value of r²) Å²

<r²>	225.659
(<r²>)^1/2	15.022

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

using model chemistry: HF/CEP-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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All results from a given calculation for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: HF/CEP-31G*

States and conformations

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