CCCBDB calculation results Page

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

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-345.414286
Energy at 298.15K	-345.422833
HF Energy	-345.414286
Nuclear repulsion energy	397.332375

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3405	3079	0.00
2	A₁	3379	3055	0.00
3	A₁	1742	1575	0.00
4	A₁	1516	1371	0.00
5	A₁	1205	1090	0.00
6	A₁	1054	953	0.00
7	A₁	922	834	0.00
8	A₁	469	424	0.00
9	A₂	1070	968	0.00
10	A₂	821	742	0.00
11	A₂	564	510	0.00
12	B₁	1077	974	0.00
13	B₁	875	792	0.00
14	B₁	666	602	0.00
15	B₁	241	218	0.00
16	B₂	3403	3077	17.89
17	B₂	3378	3054	16.69
18	B₂	1729	1564	11.26
19	B₂	1523	1377	1.98
20	B₂	1297	1173	1.02
21	B₂	1138	1029	6.56
22	B₂	1040	940	13.83
23	B₂	881	797	8.95
24	E	3398	3072	14.90
24	E	3398	3072	14.90
25	E	3368	3045	3.97
25	E	3368	3045	3.97
26	E	1796	1624	0.44
26	E	1796	1624	0.44
27	E	1426	1289	0.01
27	E	1426	1289	0.01
28	E	1251	1131	2.44
28	E	1251	1131	2.44
29	E	1187	1073	15.92
29	E	1187	1073	15.92
30	E	1081	977	0.02
30	E	1081	977	0.02
31	E	869	786	0.25
31	E	869	786	0.25
32	E	830	751	112.01
32	E	830	751	112.01
33	E	550	497	3.87
33	E	550	497	3.87
34	E	142	128	1.02
34	E	142	128	1.02

Unscaled Zero Point Vibrational Energy (zpe) 32592.8 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 29470.4 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/6-31+G**

A	B	C
0.14118	0.04429	0.04429

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

Geometric Data calculated at HF/6-31+G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.176	0.962
C3	0.000	-1.176	0.962
C4	1.176	0.000	-0.962
C5	-1.176	0.000	-0.962
C6	0.000	0.740	2.218
C7	0.000	-0.740	2.218
C8	0.740	0.000	-2.218
C9	-0.740	0.000	-2.218
H10	0.000	2.196	0.630
H11	0.000	-2.196	0.630
H12	2.196	0.000	-0.630
H13	-2.196	0.000	-0.630
H14	0.000	1.350	3.102
H15	0.000	-1.350	3.102
H16	1.350	0.000	-3.102
H17	-1.350	0.000	-3.102

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5192	1.5192	1.5192	1.5192	2.3378	2.3378	2.3378	2.3378	2.2849	2.2849	2.2849	2.2849	3.3828	3.3828	3.3828	3.3828
C2	1.5192		2.3514	2.5432	2.5432	1.3290	2.2902	3.4700	3.4700	1.0735	3.3884	2.9565	2.9565	2.1467	3.3099	4.4408	4.4408
C3	1.5192	2.3514		2.5432	2.5432	2.2902	1.3290	3.4700	3.4700	3.3884	1.0735	2.9565	2.9565	3.3099	2.1467	4.4408	4.4408
C4	1.5192	2.5432	2.5432		2.3514	3.4700	3.4700	1.3290	2.2902	2.9565	2.9565	1.0735	3.3884	4.4408	4.4408	2.1467	3.3099
C5	1.5192	2.5432	2.5432	2.3514		3.4700	3.4700	2.2902	1.3290	2.9565	2.9565	3.3884	1.0735	4.4408	4.4408	3.3099	2.1467
C6	2.3378	1.3290	2.2902	3.4700	3.4700		1.4794	4.5570	4.5570	2.1548	3.3380	3.6715	3.6715	1.0742	2.2689	5.5377	5.5377
C7	2.3378	2.2902	1.3290	3.4700	3.4700	1.4794		4.5570	4.5570	3.3380	2.1548	3.6715	3.6715	2.2689	1.0742	5.5377	5.5377
C8	2.3378	3.4700	3.4700	1.3290	2.2902	4.5570	4.5570		1.4794	3.6715	3.6715	2.1548	3.3380	5.5377	5.5377	1.0742	2.2689
C9	2.3378	3.4700	3.4700	2.2902	1.3290	4.5570	4.5570	1.4794		3.6715	3.6715	3.3380	2.1548	5.5377	5.5377	2.2689	1.0742
H10	2.2849	1.0735	3.3884	2.9565	2.9565	2.1548	3.3380	3.6715	3.6715		4.3928	3.3519	3.3519	2.6129	4.3227	4.5356	4.5356
H11	2.2849	3.3884	1.0735	2.9565	2.9565	3.3380	2.1548	3.6715	3.6715	4.3928		3.3519	3.3519	4.3227	2.6129	4.5356	4.5356
H12	2.2849	2.9565	2.9565	1.0735	3.3884	3.6715	3.6715	2.1548	3.3380	3.3519	3.3519		4.3928	4.5356	4.5356	2.6129	4.3227
H13	2.2849	2.9565	2.9565	3.3884	1.0735	3.6715	3.6715	3.3380	2.1548	3.3519	3.3519	4.3928		4.5356	4.5356	4.3227	2.6129
H14	3.3828	2.1467	3.3099	4.4408	4.4408	1.0742	2.2689	5.5377	5.5377	2.6129	4.3227	4.5356	4.5356		2.6996	6.4907	6.4907
H15	3.3828	3.3099	2.1467	4.4408	4.4408	2.2689	1.0742	5.5377	5.5377	4.3227	2.6129	4.5356	4.5356	2.6996		6.4907	6.4907
H16	3.3828	4.4408	4.4408	2.1467	3.3099	5.5377	5.5377	1.0742	2.2689	4.5356	4.5356	2.6129	4.3227	6.4907	6.4907		2.6996
H17	3.3828	4.4408	4.4408	3.3099	2.1467	5.5377	5.5377	2.2689	1.0742	4.5356	4.5356	4.3227	2.6129	6.4907	6.4907	2.6996

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	110.148	C1	C2	H10	122.667
C1	C3	C7	110.148	C1	C3	H11	122.667
C1	C4	C8	110.148	C1	C4	H12	122.667
C1	C5	C9	110.148	C1	C5	H13	122.667
C2	C1	C3	101.404	C2	C1	C4	113.649
C2	C1	C5	113.649	C2	C6	C7	109.150
C2	C6	H14	126.245	C3	C1	C4	113.649
C3	C1	C5	113.649	C3	C7	C6	109.150
C3	C7	H15	126.245	C4	C1	C5	101.404
C4	C8	C9	109.150	C4	C8	H16	126.245
C5	C9	C8	109.150	C5	C9	H17	126.245
C6	C2	H10	127.185	C6	C7	H15	124.605
C7	C3	H11	127.185	C7	C6	H14	124.605
C8	C4	H12	127.185	C8	C9	H17	124.605
C9	C5	H13	127.185	C9	C8	H16	124.605

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.597
2	C	-0.344
3	C	-0.344
4	C	-0.344
5	C	-0.344
6	C	-0.139
7	C	-0.139
8	C	-0.139
9	C	-0.139
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.169
14	H	0.166
15	H	0.166
16	H	0.166
17	H	0.166

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-54.125	0.000	0.000
y	0.000	-54.125	0.000
z	0.000	0.000	-47.713

Traceless
	x	y	z
x	-3.206	0.000	0.000
y	0.000	-3.206	0.000
z	0.000	0.000	6.412

Polar
3z²-r²	12.824
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	11.299	0.000	0.000
y	0.000	11.299	0.000
z	0.000	0.000	18.945

<r²> (average value of r²) Å²

<r²>	285.684
(<r²>)^1/2	16.902

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

using model chemistry: HF/6-31+G**

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/6-31+G**

States and conformations

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