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	-53.809471
Energy at 298.15K	-53.818014
HF Energy	-53.809471
Nuclear repulsion energy	195.996053

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	3450	3109	0.00
2	A₁	3413	3077	0.00
3	A₁	1728	1557	0.00
4	A₁	1511	1362	0.00
5	A₁	1211	1092	0.00
6	A₁	1064	959	0.00
7	A₁	916	826	0.00
8	A₁	465	420	0.00
9	A₂	1096	988	0.00
10	A₂	856	771	0.00
11	A₂	567	512	0.00
12	B₁	1100	992	0.00
13	B₁	913	823	0.00
14	B₁	663	597	0.00
15	B₁	237	214	0.00
16	B₂	3447	3107	38.29
17	B₂	3412	3075	23.70
18	B₂	1718	1549	14.34
19	B₂	1518	1368	1.57
20	B₂	1298	1170	2.15
21	B₂	1158	1044	11.81
22	B₂	1052	949	17.80
23	B₂	884	797	12.54
24	E	3437	3099	39.90
24	E	3437	3099	39.90
25	E	3400	3065	3.95
25	E	3400	3065	3.95
26	E	1772	1597	0.16
26	E	1772	1597	0.16
27	E	1425	1284	0.46
27	E	1425	1284	0.46
28	E	1265	1140	2.36
28	E	1265	1140	2.36
29	E	1184	1067	20.13
29	E	1184	1067	20.13
30	E	1093	986	0.15
30	E	1093	986	0.15
31	E	880	794	14.69
31	E	880	794	14.69
32	E	857	772	115.82
32	E	857	772	115.82
33	E	552	498	4.18
33	E	552	498	4.18
34	E	130	117	1.84
34	E	130	117	1.84

Unscaled Zero Point Vibrational Energy (zpe) 32832.9 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 29595.6 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
0.13835	0.04324	0.04324

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	1.189	0.967
C3	0.000	-1.189	0.967
C4	1.189	0.000	-0.967
C5	-1.189	0.000	-0.967
C6	0.000	0.748	2.249
C7	0.000	-0.748	2.249
C8	0.748	0.000	-2.249
C9	-0.748	0.000	-2.249
H10	0.000	2.209	0.629
H11	0.000	-2.209	0.629
H12	2.209	0.000	-0.629
H13	-2.209	0.000	-0.629
H14	0.000	1.359	3.134
H15	0.000	-1.359	3.134
H16	1.359	0.000	-3.134
H17	-1.359	0.000	-3.134

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5326	1.5326	1.5326	1.5326	2.3705	2.3705	2.3705	2.3705	2.2971	2.2971	2.2971	2.2971	3.4160	3.4160	3.4160	3.4160
C2	1.5326		2.3784	2.5626	2.5626	1.3564	2.3232	3.5096	3.5096	1.0746	3.4152	2.9736	2.9736	2.1738	3.3453	4.4807	4.4807
C3	1.5326	2.3784		2.5626	2.5626	2.3232	1.3564	3.5096	3.5096	3.4152	1.0746	2.9736	2.9736	3.3453	2.1738	4.4807	4.4807
C4	1.5326	2.5626	2.5626		2.3784	3.5096	3.5096	1.3564	2.3232	2.9736	2.9736	1.0746	3.4152	4.4807	4.4807	2.1738	3.3453
C5	1.5326	2.5626	2.5626	2.3784		3.5096	3.5096	2.3232	1.3564	2.9736	2.9736	3.4152	1.0746	4.4807	4.4807	3.3453	2.1738
C6	2.3705	1.3564	2.3232	3.5096	3.5096		1.4957	4.6214	4.6214	2.1820	3.3720	3.7049	3.7049	1.0752	2.2853	5.6024	5.6024
C7	2.3705	2.3232	1.3564	3.5096	3.5096	1.4957		4.6214	4.6214	3.3720	2.1820	3.7049	3.7049	2.2853	1.0752	5.6024	5.6024
C8	2.3705	3.5096	3.5096	1.3564	2.3232	4.6214	4.6214		1.4957	3.7049	3.7049	2.1820	3.3720	5.6024	5.6024	1.0752	2.2853
C9	2.3705	3.5096	3.5096	2.3232	1.3564	4.6214	4.6214	1.4957		3.7049	3.7049	3.3720	2.1820	5.6024	5.6024	2.2853	1.0752
H10	2.2971	1.0746	3.4152	2.9736	2.9736	2.1820	3.3720	3.7049	3.7049		4.4186	3.3683	3.3683	2.6450	4.3599	4.5704	4.5704
H11	2.2971	3.4152	1.0746	2.9736	2.9736	3.3720	2.1820	3.7049	3.7049	4.4186		3.3683	3.3683	4.3599	2.6450	4.5704	4.5704
H12	2.2971	2.9736	2.9736	1.0746	3.4152	3.7049	3.7049	2.1820	3.3720	3.3683	3.3683		4.4186	4.5704	4.5704	2.6450	4.3599
H13	2.2971	2.9736	2.9736	3.4152	1.0746	3.7049	3.7049	3.3720	2.1820	3.3683	3.3683	4.4186		4.5704	4.5704	4.3599	2.6450
H14	3.4160	2.1738	3.3453	4.4807	4.4807	1.0752	2.2853	5.6024	5.6024	2.6450	4.3599	4.5704	4.5704		2.7187	6.5559	6.5559
H15	3.4160	3.3453	2.1738	4.4807	4.4807	2.2853	1.0752	5.6024	5.6024	4.3599	2.6450	4.5704	4.5704	2.7187		6.5559	6.5559
H16	3.4160	4.4807	4.4807	2.1738	3.3453	5.6024	5.6024	1.0752	2.2853	4.5704	4.5704	2.6450	4.3599	6.5559	6.5559		2.7187
H17	3.4160	4.4807	4.4807	3.3453	2.1738	5.6024	5.6024	2.2853	1.0752	4.5704	4.5704	4.3599	2.6450	6.5559	6.5559	2.7187

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	110.123	C1	C2	H10	122.579
C1	C3	C7	110.123	C1	C3	H11	122.579
C1	C4	C8	110.123	C1	C4	H12	122.579
C1	C5	C9	110.123	C1	C5	H13	122.579
C2	C1	C3	101.780	C2	C1	C4	113.448
C2	C1	C5	113.448	C2	C6	C7	108.987
C2	C6	H14	126.353	C3	C1	C4	113.448
C3	C1	C5	113.448	C3	C7	C6	108.987
C3	C7	H15	126.353	C4	C1	C5	101.780
C4	C8	C9	108.987	C4	C8	H16	126.353
C5	C9	C8	108.987	C5	C9	H17	126.353
C6	C2	H10	127.299	C6	C7	H15	124.660
C7	C3	H11	127.299	C7	C6	H14	124.660
C8	C4	H12	127.299	C8	C9	H17	124.660
C9	C5	H13	127.299	C9	C8	H16	124.660

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.154
2	C	-0.240
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.270
7	C	-0.270
8	C	-0.270
9	C	-0.270
10	H	0.275
11	H	0.275
12	H	0.275
13	H	0.275
14	H	0.273
15	H	0.273
16	H	0.273
17	H	0.273

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-54.015	0.000	0.000
y	0.000	-54.015	0.000
z	0.000	0.000	-47.591

Traceless
	x	y	z
x	-3.212	0.000	0.000
y	0.000	-3.212	0.000
z	0.000	0.000	6.424

Polar
3z²-r²	12.848
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	9.543	0.000	0.000
y	0.000	9.543	0.000
z	0.000	0.000	18.602

<r²> (average value of r²) Å²

<r²>	227.667
(<r²>)^1/2	15.089

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)