CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-347.596960
Energy at 298.15K	-347.604584
HF Energy	-347.596960
Nuclear repulsion energy	393.052228

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3140	0.00
2	A₁	3116	3108	0.00
3	A₁	1508	1505	0.00
4	A₁	1349	1345	0.00
5	A₁	1081	1078	0.00
6	A₁	971	969	0.00
7	A₁	836	834	0.00
8	A₁	426	425	0.00
9	A₂	888	886	0.00
10	A₂	676	674	0.00
11	A₂	508	506	0.00
12	B₁	894	892	0.00
13	B₁	726	724	0.00
14	B₁	603	602	0.00
15	B₁	214	214	0.00
16	B₂	3145	3137	15.37
17	B₂	3115	3108	44.80
18	B₂	1486	1482	8.63
19	B₂	1345	1341	0.70
20	B₂	1156	1153	4.28
21	B₂	1021	1019	11.10
22	B₂	951	949	20.97
23	B₂	803	801	11.53
24	E	3142	3134	22.19
24	E	3142	3134	22.19
25	E	3103	3095	8.68
25	E	3103	3095	8.68
26	E	1575	1571	0.02
26	E	1575	1571	0.02
27	E	1262	1258	1.07
27	E	1262	1258	1.07
28	E	1105	1102	0.65
28	E	1105	1102	0.65
29	E	1038	1035	11.89
29	E	1038	1035	11.89
30	E	896	894	0.01
30	E	896	894	0.01
31	E	797	795	0.82
31	E	797	795	0.82
32	E	720	718	77.63
32	E	720	718	77.63
33	E	500	498	2.20
33	E	500	498	2.20
34	E	114	114	0.87
34	E	114	114	0.87

Unscaled Zero Point Vibrational Energy (zpe) 29232.8 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 29159.7 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 BLYP/6-311G*

A	B	C
0.13877	0.04337	0.04337

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

Geometric Data calculated at BLYP/6-311G*

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	0.739	2.244
C7	0.000	-0.739	2.244
C8	0.739	0.000	-2.244
C9	-0.739	0.000	-2.244
H10	0.000	2.222	0.622
H11	0.000	-2.222	0.622
H12	2.222	0.000	-0.622
H13	-2.222	0.000	-0.622
H14	0.000	1.359	3.142
H15	0.000	-1.359	3.142
H16	1.359	0.000	-3.142
H17	-1.359	0.000	-3.142

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5327	1.5327	1.5327	1.5327	2.3627	2.3627	2.3627	2.3627	2.3074	2.3074	2.3074	2.3074	3.4231	3.4231	3.4231	3.4231
C2	1.5327		2.3787	2.5627	2.5627	1.3542	2.3133	3.5029	3.5029	1.0885	3.4286	2.9793	2.9793	2.1817	3.3502	4.4879	4.4879
C3	1.5327	2.3787		2.5627	2.5627	2.3133	1.3542	3.5029	3.5029	3.4286	1.0885	2.9793	2.9793	3.3502	2.1817	4.4879	4.4879
C4	1.5327	2.5627	2.5627		2.3787	3.5029	3.5029	1.3542	2.3133	2.9793	2.9793	1.0885	3.4286	4.4879	4.4879	2.1817	3.3502
C5	1.5327	2.5627	2.5627	2.3787		3.5029	3.5029	2.3133	1.3542	2.9793	2.9793	3.4286	1.0885	4.4879	4.4879	3.3502	2.1817
C6	2.3627	1.3542	2.3133	3.5029	3.5029		1.4787	4.6082	4.6082	2.1972	3.3762	3.7013	3.7013	1.0907	2.2821	5.6036	5.6036
C7	2.3627	2.3133	1.3542	3.5029	3.5029	1.4787		4.6082	4.6082	3.3762	2.1972	3.7013	3.7013	2.2821	1.0907	5.6036	5.6036
C8	2.3627	3.5029	3.5029	1.3542	2.3133	4.6082	4.6082		1.4787	3.7013	3.7013	2.1972	3.3762	5.6036	5.6036	1.0907	2.2821
C9	2.3627	3.5029	3.5029	2.3133	1.3542	4.6082	4.6082	1.4787		3.7013	3.7013	3.3762	2.1972	5.6036	5.6036	2.2821	1.0907
H10	2.3074	1.0885	3.4286	2.9793	2.9793	2.1972	3.3762	3.7013	3.7013		4.4438	3.3798	3.3798	2.6633	4.3782	4.5774	4.5774
H11	2.3074	3.4286	1.0885	2.9793	2.9793	3.3762	2.1972	3.7013	3.7013	4.4438		3.3798	3.3798	4.3782	2.6633	4.5774	4.5774
H12	2.3074	2.9793	2.9793	1.0885	3.4286	3.7013	3.7013	2.1972	3.3762	3.3798	3.3798		4.4438	4.5774	4.5774	2.6633	4.3782
H13	2.3074	2.9793	2.9793	3.4286	1.0885	3.7013	3.7013	3.3762	2.1972	3.3798	3.3798	4.4438		4.5774	4.5774	4.3782	2.6633
H14	3.4231	2.1817	3.3502	4.4879	4.4879	1.0907	2.2821	5.6036	5.6036	2.6633	4.3782	4.5774	4.5774		2.7173	6.5710	6.5710
H15	3.4231	3.3502	2.1817	4.4879	4.4879	2.2821	1.0907	5.6036	5.6036	4.3782	2.6633	4.5774	4.5774	2.7173		6.5710	6.5710
H16	3.4231	4.4879	4.4879	2.1817	3.3502	5.6036	5.6036	1.0907	2.2821	4.5774	4.5774	2.6633	4.3782	6.5710	6.5710		2.7173
H17	3.4231	4.4879	4.4879	3.3502	2.1817	5.6036	5.6036	2.2821	1.0907	4.5774	4.5774	4.3782	2.6633	6.5710	6.5710	2.7173

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	109.699	C1	C2	H10	122.448
C1	C3	C7	109.699	C1	C3	H11	122.448
C1	C4	C8	109.699	C1	C4	H12	122.448
C1	C5	C9	109.699	C1	C5	H13	122.448
C2	C1	C3	101.788	C2	C1	C4	113.444
C2	C1	C5	113.444	C2	C6	C7	109.407
C2	C6	H14	125.999	C3	C1	C4	113.444
C3	C1	C5	113.444	C3	C7	C6	109.407
C3	C7	H15	125.999	C4	C1	C5	101.788
C4	C8	C9	109.407	C4	C8	H16	125.999
C5	C9	C8	109.407	C5	C9	H17	125.999
C6	C2	H10	127.853	C6	C7	H15	124.594
C7	C3	H11	127.853	C7	C6	H14	124.594
C8	C4	H12	127.853	C8	C9	H17	124.594
C9	C5	H13	127.853	C9	C8	H16	124.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.216
2	C	-0.128
3	C	-0.128
4	C	-0.128
5	C	-0.128
6	C	-0.174
7	C	-0.174
8	C	-0.174
9	C	-0.174
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.176
15	H	0.176
16	H	0.176
17	H	0.176

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.056	0.000	0.000
y	0.000	-53.056	0.000
z	0.000	0.000	-48.241

Traceless
	x	y	z
x	-2.407	0.000	0.000
y	0.000	-2.407	0.000
z	0.000	0.000	4.815

Polar
3z²-r²	9.629
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	10.712	0.000	0.000
y	0.000	10.712	0.000
z	0.000	0.000	19.564

<r²> (average value of r²) Å²

<r²>	290.655
(<r²>)^1/2	17.049

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

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

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