CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-55.468846
Energy at 298.15K	-55.476701
HF Energy	-55.468846
Nuclear repulsion energy	194.175971

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3147	0.00
2	A₁	3212	3111	0.00
3	A₁	1565	1515	0.00
4	A₁	1382	1338	0.00
5	A₁	1107	1072	0.00
6	A₁	1005	973	0.00
7	A₁	849	822	0.00
8	A₁	429	415	0.00
9	A₂	979	948	0.00
10	A₂	758	734	0.00
11	A₂	519	503	0.00
12	B₁	984	953	0.00
13	B₁	813	788	0.00
14	B₁	607	588	0.00
15	B₁	215	209	0.00
16	B₂	3246	3144	29.72
17	B₂	3211	3110	14.53
18	B₂	1547	1498	14.58
19	B₂	1383	1339	0.09
20	B₂	1190	1152	5.97
21	B₂	1063	1029	13.33
22	B₂	987	956	25.52
23	B₂	815	790	14.86
24	E	3239	3136	21.70
24	E	3239	3136	21.70
25	E	3197	3096	6.15
25	E	3197	3096	6.15
26	E	1615	1564	0.00
26	E	1615	1564	0.00
27	E	1295	1254	1.75
27	E	1295	1254	1.75
28	E	1149	1113	0.07
28	E	1149	1113	0.07
29	E	1074	1040	19.91
29	E	1074	1040	19.91
30	E	976	945	0.40
30	E	976	945	0.40
31	E	808	782	1.20
31	E	808	782	1.20
32	E	782	757	134.24
32	E	782	757	134.24
33	E	509	493	3.49
33	E	509	493	3.49
34	E	102	99	1.49
34	E	102	99	1.49

Unscaled Zero Point Vibrational Energy (zpe) 30302.1 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 29344.6 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 B3LYP/CEP-31G

A	B	C
0.13630	0.04249	0.04249

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

Geometric Data calculated at B3LYP/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	1.200	0.970
C3	0.000	-1.200	0.970
C4	1.200	0.000	-0.970
C5	-1.200	0.000	-0.970
C6	0.000	0.748	2.271
C7	0.000	-0.748	2.271
C8	0.748	0.000	-2.271
C9	-0.748	0.000	-2.271
H10	0.000	2.233	0.624
H11	0.000	-2.233	0.624
H12	2.233	0.000	-0.624
H13	-2.233	0.000	-0.624
H14	0.000	1.369	3.168
H15	0.000	-1.369	3.168
H16	1.369	0.000	-3.168
H17	-1.369	0.000	-3.168

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5433	1.5433	1.5433	1.5433	2.3915	2.3915	2.3915	2.3915	2.3185	2.3185	2.3185	2.3185	3.4513	3.4513	3.4513	3.4513
C2	1.5433		2.4003	2.5780	2.5780	1.3774	2.3430	3.5368	3.5368	1.0892	3.4504	2.9947	2.9947	2.2042	3.3812	4.5211	4.5211
C3	1.5433	2.4003		2.5780	2.5780	2.3430	1.3774	3.5368	3.5368	3.4504	1.0892	2.9947	2.9947	3.3812	2.2042	4.5211	4.5211
C4	1.5433	2.5780	2.5780		2.4003	3.5368	3.5368	1.3774	2.3430	2.9947	2.9947	1.0892	3.4504	4.5211	4.5211	2.2042	3.3812
C5	1.5433	2.5780	2.5780	2.4003		3.5368	3.5368	2.3430	1.3774	2.9947	2.9947	3.4504	1.0892	4.5211	4.5211	3.3812	2.2042
C6	2.3915	1.3774	2.3430	3.5368	3.5368		1.4967	4.6645	4.6645	2.2175	3.4061	3.7323	3.7323	1.0906	2.2997	5.6588	5.6588
C7	2.3915	2.3430	1.3774	3.5368	3.5368	1.4967		4.6645	4.6645	3.4061	2.2175	3.7323	3.7323	2.2997	1.0906	5.6588	5.6588
C8	2.3915	3.5368	3.5368	1.3774	2.3430	4.6645	4.6645		1.4967	3.7323	3.7323	2.2175	3.4061	5.6588	5.6588	1.0906	2.2997
C9	2.3915	3.5368	3.5368	2.3430	1.3774	4.6645	4.6645	1.4967		3.7323	3.7323	3.4061	2.2175	5.6588	5.6588	2.2997	1.0906
H10	2.3185	1.0892	3.4504	2.9947	2.9947	2.2175	3.4061	3.7323	3.7323		4.4658	3.3956	3.3956	2.6864	4.4100	4.6088	4.6088
H11	2.3185	3.4504	1.0892	2.9947	2.9947	3.4061	2.2175	3.7323	3.7323	4.4658		3.3956	3.3956	4.4100	2.6864	4.6088	4.6088
H12	2.3185	2.9947	2.9947	1.0892	3.4504	3.7323	3.7323	2.2175	3.4061	3.3956	3.3956		4.4658	4.6088	4.6088	2.6864	4.4100
H13	2.3185	2.9947	2.9947	3.4504	1.0892	3.7323	3.7323	3.4061	2.2175	3.3956	3.3956	4.4658		4.6088	4.6088	4.4100	2.6864
H14	3.4513	2.2042	3.3812	4.5211	4.5211	1.0906	2.2997	5.6588	5.6588	2.6864	4.4100	4.6088	4.6088		2.7388	6.6253	6.6253
H15	3.4513	3.3812	2.2042	4.5211	4.5211	2.2997	1.0906	5.6588	5.6588	4.4100	2.6864	4.6088	4.6088	2.7388		6.6253	6.6253
H16	3.4513	4.5211	4.5211	2.2042	3.3812	5.6588	5.6588	1.0906	2.2997	4.6088	4.6088	2.6864	4.4100	6.6253	6.6253		2.7388
H17	3.4513	4.5211	4.5211	3.3812	2.2042	5.6588	5.6588	2.2997	1.0906	4.6088	4.6088	4.4100	2.6864	6.6253	6.6253	2.7388

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	109.805	C1	C2	H10	122.522
C1	C3	C7	109.805	C1	C3	H11	122.522
C1	C4	C8	109.805	C1	C4	H12	122.522
C1	C5	C9	109.805	C1	C5	H13	122.522
C2	C1	C3	102.095	C2	C1	C4	113.281
C2	C1	C5	113.281	C2	C6	C7	109.147
C2	C6	H14	126.139	C3	C1	C4	113.281
C3	C1	C5	113.281	C3	C7	C6	109.147
C3	C7	H15	126.139	C4	C1	C5	102.095
C4	C8	C9	109.147	C4	C8	H16	126.139
C5	C9	C8	109.147	C5	C9	H17	126.139
C6	C2	H10	127.673	C6	C7	H15	124.713
C7	C3	H11	127.673	C7	C6	H14	124.713
C8	C4	H12	127.673	C8	C9	H17	124.713
C9	C5	H13	127.673	C9	C8	H16	124.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.051
2	C	-0.288
3	C	-0.288
4	C	-0.288
5	C	-0.288
6	C	-0.302
7	C	-0.302
8	C	-0.302
9	C	-0.302
10	H	0.304
11	H	0.304
12	H	0.304
13	H	0.304
14	H	0.298
15	H	0.298
16	H	0.298
17	H	0.298

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.484	0.000	0.000
y	0.000	-52.484	0.000
z	0.000	0.000	-46.721

Traceless
	x	y	z
x	-2.881	0.000	0.000
y	0.000	-2.881	0.000
z	0.000	0.000	5.763

Polar
3z²-r²	11.526
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	10.104	0.000	0.000
y	0.000	10.104	0.000
z	0.000	0.000	19.038

<r²> (average value of r²) Å²

<r²>	230.344
(<r²>)^1/2	15.177

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

using model chemistry: B3LYP/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: B3LYP/CEP-31G

States and conformations

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