CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-347.255250
Energy at 298.15K	-347.262901
HF Energy	-347.255250
Nuclear repulsion energy	393.736112

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3160	0.00
2	A₁	3149	3131	0.00
3	A₁	1534	1525	0.00
4	A₁	1339	1331	0.00
5	A₁	1050	1044	0.00
6	A₁	994	989	0.00
7	A₁	843	838	0.00
8	A₁	429	426	0.00
9	A₂	906	901	0.00
10	A₂	691	687	0.00
11	A₂	508	505	0.00
12	B₁	912	907	0.00
13	B₁	739	735	0.00
14	B₁	600	596	0.00
15	B₁	212	210	0.00
16	B₂	3176	3157	12.39
17	B₂	3148	3130	13.87
18	B₂	1515	1506	10.05
19	B₂	1341	1333	2.80
20	B₂	1168	1161	8.93
21	B₂	1015	1009	7.31
22	B₂	967	962	25.57
23	B₂	801	796	8.86
24	E	3172	3154	8.37
24	E	3172	3154	8.37
25	E	3137	3118	5.81
25	E	3137	3118	5.81
26	E	1592	1582	0.01
26	E	1592	1582	0.01
27	E	1237	1230	1.00
27	E	1237	1230	1.00
28	E	1102	1096	0.08
28	E	1102	1096	0.08
29	E	1041	1035	10.70
29	E	1041	1035	10.70
30	E	908	902	0.04
30	E	908	902	0.04
31	E	788	784	2.75
31	E	788	784	2.75
32	E	732	728	57.96
32	E	732	728	57.96
33	E	502	499	1.26
33	E	502	499	1.26
34	E	103	103	0.66
34	E	103	103	0.66

Unscaled Zero Point Vibrational Energy (zpe) 29419.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 29249.1 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 PBEPBE/cc-pVDZ

A	B	C
0.13938	0.04365	0.04365

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.186	0.956
C3	0.000	-1.186	0.956
C4	1.186	0.000	-0.956
C5	-1.186	0.000	-0.956
C6	0.000	0.736	2.239
C7	0.000	-0.736	2.239
C8	0.736	0.000	-2.239
C9	-0.736	0.000	-2.239
H10	0.000	2.225	0.606
H11	0.000	-2.225	0.606
H12	2.225	0.000	-0.606
H13	-2.225	0.000	-0.606
H14	0.000	1.363	3.141
H15	0.000	-1.363	3.141
H16	1.363	0.000	-3.141
H17	-1.363	0.000	-3.141

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5232	1.5232	1.5232	1.5232	2.3568	2.3568	2.3568	2.3568	2.3061	2.3061	2.3061	2.3061	3.4241	3.4241	3.4241	3.4241
C2	1.5232		2.3713	2.5433	2.5433	1.3591	2.3107	3.4865	3.4865	1.0967	3.4286	2.9661	2.9661	2.1922	3.3570	4.4778	4.4778
C3	1.5232	2.3713		2.5433	2.5433	2.3107	1.3591	3.4865	3.4865	3.4286	1.0967	2.9661	2.9661	3.3570	2.1922	4.4778	4.4778
C4	1.5232	2.5433	2.5433		2.3713	3.4865	3.4865	1.3591	2.3107	2.9661	2.9661	1.0967	3.4286	4.4778	4.4778	2.1922	3.3570
C5	1.5232	2.5433	2.5433	2.3713		3.4865	3.4865	2.3107	1.3591	2.9661	2.9661	3.4286	1.0967	4.4778	4.4778	3.3570	2.1922
C6	2.3568	1.3591	2.3107	3.4865	3.4865		1.4727	4.5971	4.5971	2.2094	3.3815	3.6861	3.6861	1.0986	2.2850	5.5985	5.5985
C7	2.3568	2.3107	1.3591	3.4865	3.4865	1.4727		4.5971	4.5971	3.3815	2.2094	3.6861	3.6861	2.2850	1.0986	5.5985	5.5985
C8	2.3568	3.4865	3.4865	1.3591	2.3107	4.5971	4.5971		1.4727	3.6861	3.6861	2.2094	3.3815	5.5985	5.5985	1.0986	2.2850
C9	2.3568	3.4865	3.4865	2.3107	1.3591	4.5971	4.5971	1.4727		3.6861	3.6861	3.3815	2.2094	5.5985	5.5985	2.2850	1.0986
H10	2.3061	1.0967	3.4286	2.9661	2.9661	2.2094	3.3815	3.6861	3.6861		4.4500	3.3722	3.3722	2.6774	4.3931	4.5663	4.5663
H11	2.3061	3.4286	1.0967	2.9661	2.9661	3.3815	2.2094	3.6861	3.6861	4.4500		3.3722	3.3722	4.3931	2.6774	4.5663	4.5663
H12	2.3061	2.9661	2.9661	1.0967	3.4286	3.6861	3.6861	2.2094	3.3815	3.3722	3.3722		4.4500	4.5663	4.5663	2.6774	4.3931
H13	2.3061	2.9661	2.9661	3.4286	1.0967	3.6861	3.6861	3.3815	2.2094	3.3722	3.3722	4.4500		4.5663	4.5663	4.3931	2.6774
H14	3.4241	2.1922	3.3570	4.4778	4.4778	1.0986	2.2850	5.5985	5.5985	2.6774	4.3931	4.5663	4.5663		2.7259	6.5713	6.5713
H15	3.4241	3.3570	2.1922	4.4778	4.4778	2.2850	1.0986	5.5985	5.5985	4.3931	2.6774	4.5663	4.5663	2.7259		6.5713	6.5713
H16	3.4241	4.4778	4.4778	2.1922	3.3570	5.5985	5.5985	1.0986	2.2850	4.5663	4.5663	2.6774	4.3931	6.5713	6.5713		2.7259
H17	3.4241	4.4778	4.4778	3.3570	2.1922	5.5985	5.5985	2.2850	1.0986	4.5663	4.5663	4.3931	2.6774	6.5713	6.5713	2.7259

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	109.576	C1	C2	H10	122.512
C1	C3	C7	109.576	C1	C3	H11	122.512
C1	C4	C8	109.576	C1	C4	H12	122.512
C1	C5	C9	109.576	C1	C5	H13	122.512
C2	C1	C3	102.234	C2	C1	C4	113.207
C2	C1	C5	113.207	C2	C6	C7	109.307
C2	C6	H14	125.914	C3	C1	C4	113.207
C3	C1	C5	113.207	C3	C7	C6	109.307
C3	C7	H15	125.914	C4	C1	C5	102.234
C4	C8	C9	109.307	C4	C8	H16	125.914
C5	C9	C8	109.307	C5	C9	H17	125.914
C6	C2	H10	127.912	C6	C7	H15	124.779
C7	C3	H11	127.912	C7	C6	H14	124.779
C8	C4	H12	127.912	C8	C9	H17	124.779
C9	C5	H13	127.912	C9	C8	H16	124.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	0.063
3	C	0.063
4	C	0.063
5	C	0.063
6	C	0.018
7	C	0.018
8	C	0.018
9	C	0.018
10	H	-0.018
11	H	-0.018
12	H	-0.018
13	H	-0.018
14	H	-0.019
15	H	-0.019
16	H	-0.019
17	H	-0.019

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.360	0.000	0.000
y	0.000	-52.360	0.000
z	0.000	0.000	-47.951

Traceless
	x	y	z
x	-2.204	0.000	0.000
y	0.000	-2.204	0.000
z	0.000	0.000	4.408

Polar
3z²-r²	8.816
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	10.480	0.000	0.000
y	0.000	10.480	0.000
z	0.000	0.000	19.550

<r²> (average value of r²) Å²

<r²>	288.943
(<r²>)^1/2	16.998

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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