CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-347.697860
Energy at 298.15K	-347.705777
HF Energy	-347.697860
Nuclear repulsion energy	395.461281

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3122	0.00
2	A₁	3220	3094	0.00
3	A₁	1590	1528	0.00
4	A₁	1402	1347	0.00
5	A₁	1115	1071	0.00
6	A₁	1009	969	0.00
7	A₁	864	830	0.00
8	A₁	439	422	0.00
9	A₂	949	912	0.00
10	A₂	727	699	0.00
11	A₂	526	505	0.00
12	B₁	955	918	0.00
13	B₁	778	747	0.00
14	B₁	622	597	0.00
15	B₁	219	211	0.00
16	B₂	3247	3120	14.28
17	B₂	3220	3093	20.82
18	B₂	1570	1509	7.92
19	B₂	1402	1347	0.67
20	B₂	1202	1155	4.94
21	B₂	1058	1017	10.45
22	B₂	990	951	16.58
23	B₂	826	794	9.75
24	E	3244	3116	14.10
24	E	3244	3116	14.10
25	E	3208	3083	6.83
25	E	3208	3083	6.83
26	E	1655	1590	0.07
26	E	1655	1590	0.07
27	E	1308	1257	0.76
27	E	1308	1257	0.76
28	E	1150	1104	0.02
28	E	1150	1104	0.02
29	E	1088	1045	9.57
29	E	1088	1045	9.57
30	E	955	918	0.00
30	E	955	918	0.00
31	E	814	782	1.29
31	E	814	782	1.29
32	E	764	734	57.54
32	E	764	734	57.54
33	E	516	496	1.32
33	E	516	496	1.32
34	E	116	111	0.69
34	E	116	111	0.69

Unscaled Zero Point Vibrational Energy (zpe) 30405.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 29213.6 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/6-31G**

A	B	C
0.14046	0.04392	0.04392

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

Geometric Data calculated at B3LYP/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	1.181	0.960
C3	0.000	-1.181	0.960
C4	1.181	0.000	-0.960
C5	-1.181	0.000	-0.960
C6	0.000	0.736	2.230
C7	0.000	-0.736	2.230
C8	0.736	0.000	-2.230
C9	-0.736	0.000	-2.230
H10	0.000	2.209	0.618
H11	0.000	-2.209	0.618
H12	2.209	0.000	-0.618
H13	-2.209	0.000	-0.618
H14	0.000	1.352	3.123
H15	0.000	-1.352	3.123
H16	1.352	0.000	-3.123
H17	-1.352	0.000	-3.123

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5223	1.5223	1.5223	1.5223	2.3486	2.3486	2.3486	2.3486	2.2935	2.2935	2.2935	2.2935	3.4031	3.4031	3.4031	3.4031
C2	1.5223		2.3626	2.5453	2.5453	1.3458	2.2999	3.4808	3.4808	1.0827	3.4070	2.9605	2.9605	2.1697	3.3308	4.4604	4.4604
C3	1.5223	2.3626		2.5453	2.5453	2.2999	1.3458	3.4808	3.4808	3.4070	1.0827	2.9605	2.9605	3.3308	2.1697	4.4604	4.4604
C4	1.5223	2.5453	2.5453		2.3626	3.4808	3.4808	1.3458	2.2999	2.9605	2.9605	1.0827	3.4070	4.4604	4.4604	2.1697	3.3308
C5	1.5223	2.5453	2.5453	2.3626		3.4808	3.4808	2.2999	1.3458	2.9605	2.9605	3.4070	1.0827	4.4604	4.4604	3.3308	2.1697
C6	2.3486	1.3458	2.2999	3.4808	3.4808		1.4723	4.5803	4.5803	2.1832	3.3570	3.6788	3.6788	1.0845	2.2707	5.5702	5.5702
C7	2.3486	2.2999	1.3458	3.4808	3.4808	1.4723		4.5803	4.5803	3.3570	2.1832	3.6788	3.6788	2.2707	1.0845	5.5702	5.5702
C8	2.3486	3.4808	3.4808	1.3458	2.2999	4.5803	4.5803		1.4723	3.6788	3.6788	2.1832	3.3570	5.5702	5.5702	1.0845	2.2707
C9	2.3486	3.4808	3.4808	2.2999	1.3458	4.5803	4.5803	1.4723		3.6788	3.6788	3.3570	2.1832	5.5702	5.5702	2.2707	1.0845
H10	2.2935	1.0827	3.4070	2.9605	2.9605	2.1832	3.3570	3.6788	3.6788		4.4171	3.3592	3.3592	2.6474	4.3531	4.5500	4.5500
H11	2.2935	3.4070	1.0827	2.9605	2.9605	3.3570	2.1832	3.6788	3.6788	4.4171		3.3592	3.3592	4.3531	2.6474	4.5500	4.5500
H12	2.2935	2.9605	2.9605	1.0827	3.4070	3.6788	3.6788	2.1832	3.3570	3.3592	3.3592		4.4171	4.5500	4.5500	2.6474	4.3531
H13	2.2935	2.9605	2.9605	3.4070	1.0827	3.6788	3.6788	3.3570	2.1832	3.3592	3.3592	4.4171		4.5500	4.5500	4.3531	2.6474
H14	3.4031	2.1697	3.3308	4.4604	4.4604	1.0845	2.2707	5.5702	5.5702	2.6474	4.3531	4.5500	4.5500		2.7033	6.5322	6.5322
H15	3.4031	3.3308	2.1697	4.4604	4.4604	2.2707	1.0845	5.5702	5.5702	4.3531	2.6474	4.5500	4.5500	2.7033		6.5322	6.5322
H16	3.4031	4.4604	4.4604	2.1697	3.3308	5.5702	5.5702	1.0845	2.2707	4.5500	4.5500	2.6474	4.3531	6.5322	6.5322		2.7033
H17	3.4031	4.4604	4.4604	3.3308	2.1697	5.5702	5.5702	2.2707	1.0845	4.5500	4.5500	4.3531	2.6474	6.5322	6.5322	2.7033

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	109.789	C1	C2	H10	122.486
C1	C3	C7	109.789	C1	C3	H11	122.486
C1	C4	C8	109.789	C1	C4	H12	122.486
C1	C5	C9	109.789	C1	C5	H13	122.486
C2	C1	C3	101.791	C2	C1	C4	113.442
C2	C1	C5	113.442	C2	C6	C7	109.315
C2	C6	H14	126.105	C3	C1	C4	113.442
C3	C1	C5	113.442	C3	C7	C6	109.315
C3	C7	H15	126.105	C4	C1	C5	101.791
C4	C8	C9	109.315	C4	C8	H16	126.105
C5	C9	C8	109.315	C5	C9	H17	126.105
C6	C2	H10	127.725	C6	C7	H15	124.580
C7	C3	H11	127.725	C7	C6	H14	124.580
C8	C4	H12	127.725	C8	C9	H17	124.580
C9	C5	H13	127.725	C9	C8	H16	124.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.056
3	C	-0.056
4	C	-0.056
5	C	-0.056
6	C	-0.091
7	C	-0.091
8	C	-0.091
9	C	-0.091
10	H	0.094
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.086
15	H	0.086
16	H	0.086
17	H	0.086

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.633	0.000	0.000
y	0.000	-51.633	0.000
z	0.000	0.000	-47.340

Traceless
	x	y	z
x	-2.147	0.000	0.000
y	0.000	-2.147	0.000
z	0.000	0.000	4.293

Polar
3z²-r²	8.586
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	9.497	0.000	0.000
y	0.000	9.497	0.000
z	0.000	0.000	18.263

<r²> (average value of r²) Å²

<r²>	286.713
(<r²>)^1/2	16.933

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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