CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-345.257100
Energy at 298.15K	-345.265788
HF Energy	-345.257100
Nuclear repulsion energy	396.680499

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3435	3101	0.00
2	A₁	3403	3073	0.00
3	A₁	1744	1575	0.00
4	A₁	1525	1377	0.00
5	A₁	1230	1111	0.00
6	A₁	1060	957	0.00
7	A₁	933	842	0.00
8	A₁	478	432	0.00
9	A₂	1120	1011	0.00
10	A₂	857	774	0.00
11	A₂	585	529	0.00
12	B₁	1126	1017	0.00
13	B₁	908	820	0.00
14	B₁	685	618	0.00
15	B₁	247	223	0.00
16	B₂	3433	3100	25.33
17	B₂	3402	3072	14.32
18	B₂	1731	1563	8.08
19	B₂	1527	1378	1.18
20	B₂	1312	1185	2.25
21	B₂	1160	1047	11.41
22	B₂	1046	944	12.22
23	B₂	905	817	12.10
24	E	3424	3092	22.11
24	E	3424	3092	22.11
25	E	3392	3062	4.08
25	E	3392	3062	4.08
26	E	1800	1625	0.30
26	E	1800	1625	0.30
27	E	1447	1307	0.68
27	E	1447	1307	0.68
28	E	1261	1139	0.40
28	E	1261	1139	0.40
29	E	1189	1074	16.96
29	E	1189	1074	16.96
30	E	1117	1008	0.17
30	E	1117	1008	0.17
31	E	903	816	1.44
31	E	903	816	1.44
32	E	850	768	102.15
32	E	850	768	102.15
33	E	561	506	3.63
33	E	561	506	3.63
34	E	143	129	1.12
34	E	143	129	1.12

Unscaled Zero Point Vibrational Energy (zpe) 33012.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 29807.1 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/6-31G

A	B	C
0.14094	0.04409	0.04409

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

Geometric Data calculated at HF/6-31G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.179	0.965
C3	0.000	-1.179	0.965
C4	1.179	0.000	-0.965
C5	-1.179	0.000	-0.965
C6	0.000	0.739	2.224
C7	0.000	-0.739	2.224
C8	0.739	0.000	-2.224
C9	-0.739	0.000	-2.224
H10	0.000	2.195	0.629
H11	0.000	-2.195	0.629
H12	2.195	0.000	-0.629
H13	-2.195	0.000	-0.629
H14	0.000	1.344	3.107
H15	0.000	-1.344	3.107
H16	1.344	0.000	-3.107
H17	-1.344	0.000	-3.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5233	1.5233	1.5233	1.5233	2.3433	2.3433	2.3433	2.3433	2.2831	2.2831	2.2831	2.2831	3.3855	3.3855	3.3855	3.3855
C2	1.5233		2.3571	2.5503	2.5503	1.3329	2.2939	3.4790	3.4790	1.0701	3.3898	2.9576	2.9576	2.1486	3.3093	4.4475	4.4475
C3	1.5233	2.3571		2.5503	2.5503	2.2939	1.3329	3.4790	3.4790	3.3898	1.0701	2.9576	2.9576	3.3093	2.1486	4.4475	4.4475
C4	1.5233	2.5503	2.5503		2.3571	3.4790	3.4790	1.3329	2.2939	2.9576	2.9576	1.0701	3.3898	4.4475	4.4475	2.1486	3.3093
C5	1.5233	2.5503	2.5503	2.3571		3.4790	3.4790	2.2939	1.3329	2.9576	2.9576	3.3898	1.0701	4.4475	4.4475	3.3093	2.1486
C6	2.3433	1.3329	2.2939	3.4790	3.4790		1.4788	4.5685	4.5685	2.1586	3.3392	3.6745	3.6745	1.0707	2.2629	5.5472	5.5472
C7	2.3433	2.2939	1.3329	3.4790	3.4790	1.4788		4.5685	4.5685	3.3392	2.1586	3.6745	3.6745	2.2629	1.0707	5.5472	5.5472
C8	2.3433	3.4790	3.4790	1.3329	2.2939	4.5685	4.5685		1.4788	3.6745	3.6745	2.1586	3.3392	5.5472	5.5472	1.0707	2.2629
C9	2.3433	3.4790	3.4790	2.2939	1.3329	4.5685	4.5685	1.4788		3.6745	3.6745	3.3392	2.1586	5.5472	5.5472	2.2629	1.0707
H10	2.2831	1.0701	3.3898	2.9576	2.9576	2.1586	3.3392	3.6745	3.6745		4.3892	3.3492	3.3492	2.6200	4.3199	4.5371	4.5371
H11	2.2831	3.3898	1.0701	2.9576	2.9576	3.3392	2.1586	3.6745	3.6745	4.3892		3.3492	3.3492	4.3199	2.6200	4.5371	4.5371
H12	2.2831	2.9576	2.9576	1.0701	3.3898	3.6745	3.6745	2.1586	3.3392	3.3492	3.3492		4.3892	4.5371	4.5371	2.6200	4.3199
H13	2.2831	2.9576	2.9576	3.3898	1.0701	3.6745	3.6745	3.3392	2.1586	3.3492	3.3492	4.3892		4.5371	4.5371	4.3199	2.6200
H14	3.3855	2.1486	3.3093	4.4475	4.4475	1.0707	2.2629	5.5472	5.5472	2.6200	4.3199	4.5371	4.5371		2.6877	6.4988	6.4988
H15	3.3855	3.3093	2.1486	4.4475	4.4475	2.2629	1.0707	5.5472	5.5472	4.3199	2.6200	4.5371	4.5371	2.6877		6.4988	6.4988
H16	3.3855	4.4475	4.4475	2.1486	3.3093	5.5472	5.5472	1.0707	2.2629	4.5371	4.5371	2.6200	4.3199	6.4988	6.4988		2.6877
H17	3.3855	4.4475	4.4475	3.3093	2.1486	5.5472	5.5472	2.2629	1.0707	4.5371	4.5371	4.3199	2.6200	6.4988	6.4988	2.6877

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	110.078	C1	C2	H10	122.397
C1	C3	C7	110.078	C1	C3	H11	122.397
C1	C4	C8	110.078	C1	C4	H12	122.397
C1	C5	C9	110.078	C1	C5	H13	122.397
C2	C1	C3	101.370	C2	C1	C4	113.668
C2	C1	C5	113.668	C2	C6	C7	109.237
C2	C6	H14	126.394	C3	C1	C4	113.668
C3	C1	C5	113.668	C3	C7	C6	109.237
C3	C7	H15	126.394	C4	C1	C5	101.370
C4	C8	C9	109.237	C4	C8	H16	126.394
C5	C9	C8	109.237	C5	C9	H17	126.394
C6	C2	H10	127.525	C6	C7	H15	124.369
C7	C3	H11	127.525	C7	C6	H14	124.369
C8	C4	H12	127.525	C8	C9	H17	124.369
C9	C5	H13	127.525	C9	C8	H16	124.369

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.393
2	C	-0.107
3	C	-0.107
4	C	-0.107
5	C	-0.107
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	C	-0.206
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.202
15	H	0.202
16	H	0.202
17	H	0.202

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.023	0.000	0.000
y	0.000	-53.023	0.000
z	0.000	0.000	-47.703

Traceless
	x	y	z
x	-2.660	0.000	0.000
y	0.000	-2.660	0.000
z	0.000	0.000	5.320

Polar
3z²-r²	10.640
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	8.590	0.000	0.000
y	0.000	8.590	0.000
z	0.000	0.000	17.693

<r²> (average value of r²) Å²

<r²>	286.182
(<r²>)^1/2	16.917

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

using model chemistry: HF/6-31G

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/6-31G

States and conformations

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