CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-347.529676
Energy at 298.15K	-347.537329
HF Energy	-347.529676
Nuclear repulsion energy	392.598361

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3145	0.00
2	A₁	3138	3114	0.00
3	A₁	1521	1510	0.00
4	A₁	1359	1349	0.00
5	A₁	1085	1077	0.00
6	A₁	980	973	0.00
7	A₁	834	828	0.00
8	A₁	425	422	0.00
9	A₂	906	899	0.00
10	A₂	695	689	0.00
11	A₂	509	505	0.00
12	B₁	913	906	0.00
13	B₁	744	738	0.00
14	B₁	603	598	0.00
15	B₁	212	211	0.00
16	B₂	3166	3142	14.43
17	B₂	3137	3113	29.77
18	B₂	1500	1489	8.20
19	B₂	1356	1346	2.16
20	B₂	1159	1150	4.28
21	B₂	1025	1017	10.47
22	B₂	960	953	17.11
23	B₂	801	795	10.96
24	E	3163	3139	17.53
24	E	3163	3139	17.53
25	E	3126	3102	8.00
25	E	3126	3102	8.00
26	E	1589	1577	0.01
26	E	1589	1577	0.01
27	E	1267	1257	0.97
27	E	1267	1257	0.97
28	E	1111	1102	0.20
28	E	1111	1102	0.20
29	E	1044	1036	8.52
29	E	1044	1036	8.52
30	E	910	903	0.00
30	E	910	903	0.00
31	E	791	785	1.23
31	E	791	785	1.23
32	E	738	733	50.37
32	E	738	733	50.37
33	E	500	496	0.89
33	E	500	496	0.89
34	E	112	111	0.61
34	E	112	111	0.61

Unscaled Zero Point Vibrational Energy (zpe) 29450.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 29223.5 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/6-31G**

A	B	C
0.13863	0.04326	0.04326

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

Geometric Data calculated at BLYP/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	1.190	0.967
C3	0.000	-1.190	0.967
C4	1.190	0.000	-0.967
C5	-1.190	0.000	-0.967
C6	0.000	0.739	2.248
C7	0.000	-0.739	2.248
C8	0.739	0.000	-2.248
C9	-0.739	0.000	-2.248
H10	0.000	2.224	0.622
H11	0.000	-2.224	0.622
H12	2.224	0.000	-0.622
H13	-2.224	0.000	-0.622
H14	0.000	1.358	3.147
H15	0.000	-1.358	3.147
H16	1.358	0.000	-3.147
H17	-1.358	0.000	-3.147

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5338	1.5338	1.5338	1.5338	2.3662	2.3662	2.3662	2.3662	2.3090	2.3090	2.3090	2.3090	3.4275	3.4275	3.4275	3.4275
C2	1.5338		2.3806	2.5644	2.5644	1.3576	2.3158	3.5071	3.5071	1.0893	3.4312	2.9812	2.9812	2.1861	3.3533	4.4931	4.4931
C3	1.5338	2.3806		2.5644	2.5644	2.3158	1.3576	3.5071	3.5071	3.4312	1.0893	2.9812	2.9812	3.3533	2.1861	4.4931	4.4931
C4	1.5338	2.5644	2.5644		2.3806	3.5071	3.5071	1.3576	2.3158	2.9812	2.9812	1.0893	3.4312	4.4931	4.4931	2.1861	3.3533
C5	1.5338	2.5644	2.5644	2.3806		3.5071	3.5071	2.3158	1.3576	2.9812	2.9812	3.4312	1.0893	4.4931	4.4931	3.3533	2.1861
C6	2.3662	1.3576	2.3158	3.5071	3.5071		1.4785	4.6155	4.6155	2.2012	3.3793	3.7052	3.7052	1.0915	2.2818	5.6120	5.6120
C7	2.3662	2.3158	1.3576	3.5071	3.5071	1.4785		4.6155	4.6155	3.3793	2.2012	3.7052	3.7052	2.2818	1.0915	5.6120	5.6120
C8	2.3662	3.5071	3.5071	1.3576	2.3158	4.6155	4.6155		1.4785	3.7052	3.7052	2.2012	3.3793	5.6120	5.6120	1.0915	2.2818
C9	2.3662	3.5071	3.5071	2.3158	1.3576	4.6155	4.6155	1.4785		3.7052	3.7052	3.3793	2.2012	5.6120	5.6120	2.2818	1.0915
H10	2.3090	1.0893	3.4312	2.9812	2.9812	2.2012	3.3793	3.7052	3.7052		4.4470	3.3819	3.3819	2.6689	4.3818	4.5821	4.5821
H11	2.3090	3.4312	1.0893	2.9812	2.9812	3.3793	2.2012	3.7052	3.7052	4.4470		3.3819	3.3819	4.3818	2.6689	4.5821	4.5821
H12	2.3090	2.9812	2.9812	1.0893	3.4312	3.7052	3.7052	2.2012	3.3793	3.3819	3.3819		4.4470	4.5821	4.5821	2.6689	4.3818
H13	2.3090	2.9812	2.9812	3.4312	1.0893	3.7052	3.7052	3.3793	2.2012	3.3819	3.3819	4.4470		4.5821	4.5821	4.3818	2.6689
H14	3.4275	2.1861	3.3533	4.4931	4.4931	1.0915	2.2818	5.6120	5.6120	2.6689	4.3818	4.5821	4.5821		2.7159	6.5804	6.5804
H15	3.4275	3.3533	2.1861	4.4931	4.4931	2.2818	1.0915	5.6120	5.6120	4.3818	2.6689	4.5821	4.5821	2.7159		6.5804	6.5804
H16	3.4275	4.4931	4.4931	2.1861	3.3533	5.6120	5.6120	1.0915	2.2818	4.5821	4.5821	2.6689	4.3818	6.5804	6.5804		2.7159
H17	3.4275	4.4931	4.4931	3.3533	2.1861	5.6120	5.6120	2.2818	1.0915	4.5821	4.5821	4.3818	2.6689	6.5804	6.5804	2.7159

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	109.694	C1	C2	H10	122.439
C1	C3	C7	109.694	C1	C3	H11	122.439
C1	C4	C8	109.694	C1	C4	H12	122.439
C1	C5	C9	109.694	C1	C5	H13	122.439
C2	C1	C3	101.802	C2	C1	C4	113.437
C2	C1	C5	113.437	C2	C6	C7	109.405
C2	C6	H14	126.065	C3	C1	C4	113.437
C3	C1	C5	113.437	C3	C7	C6	109.405
C3	C7	H15	126.065	C4	C1	C5	101.802
C4	C8	C9	109.405	C4	C8	H16	126.065
C5	C9	C8	109.405	C5	C9	H17	126.065
C6	C2	H10	127.867	C6	C7	H15	124.530
C7	C3	H11	127.867	C7	C6	H14	124.530
C8	C4	H12	127.867	C8	C9	H17	124.530
C9	C5	H13	127.867	C9	C8	H16	124.530

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.084
2	C	-0.042
3	C	-0.042
4	C	-0.042
5	C	-0.042
6	C	-0.064
7	C	-0.064
8	C	-0.064
9	C	-0.064
10	H	0.068
11	H	0.068
12	H	0.068
13	H	0.068
14	H	0.059
15	H	0.059
16	H	0.059
17	H	0.059

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.795	0.000	0.000
y	0.000	-51.795	0.000
z	0.000	0.000	-47.847

Traceless
	x	y	z
x	-1.974	0.000	0.000
y	0.000	-1.974	0.000
z	0.000	0.000	3.949

Polar
3z²-r²	7.898
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	9.826	0.000	0.000
y	0.000	9.826	0.000
z	0.000	0.000	18.913

<r²> (average value of r²) Å²

<r²>	290.680
(<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/6-31G**

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: BLYP/6-31G**

States and conformations

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