CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-345.506240
Energy at 298.15K	-345.514794
HF Energy	-345.506240
Nuclear repulsion energy	398.349982

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3054	0.00
2	A₁	3350	3030	0.00
3	A₁	1731	1566	0.00
4	A₁	1510	1366	0.00
5	A₁	1200	1086	0.00
6	A₁	1044	945	0.00
7	A₁	920	832	0.00
8	A₁	469	424	0.00
9	A₂	1078	975	0.00
10	A₂	821	743	0.00
11	A₂	566	512	0.00
12	B₁	1084	981	0.00
13	B₁	874	791	0.00
14	B₁	668	604	0.00
15	B₁	241	218	0.00
16	B₂	3374	3052	17.06
17	B₂	3349	3029	17.15
18	B₂	1717	1553	10.26
19	B₂	1516	1371	2.66
20	B₂	1293	1169	0.98
21	B₂	1131	1023	5.10
22	B₂	1030	932	14.73
23	B₂	881	797	8.65
24	E	3368	3047	14.07
24	E	3368	3047	14.07
25	E	3339	3020	3.60
25	E	3339	3020	3.60
26	E	1785	1615	0.48
26	E	1785	1615	0.48
27	E	1423	1287	0.01
27	E	1423	1287	0.01
28	E	1245	1126	2.45
28	E	1245	1126	2.45
29	E	1181	1068	14.27
29	E	1181	1068	14.27
30	E	1088	984	0.03
30	E	1088	984	0.03
31	E	870	787	0.20
31	E	870	787	0.20
32	E	831	751	97.72
32	E	831	751	97.72
33	E	551	498	3.65
33	E	551	498	3.65
34	E	143	129	0.87
34	E	143	129	0.87

Unscaled Zero Point Vibrational Energy (zpe) 32433.5 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 29339.4 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 HF/daug-cc-pVTZ

A	B	C
0.14178	0.04451	0.04451

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.173	0.962
C3	0.000	-1.173	0.962
C4	1.173	0.000	-0.962
C5	-1.173	0.000	-0.962
C6	0.000	0.739	2.211
C7	0.000	-0.739	2.211
C8	0.739	0.000	-2.211
C9	-0.739	0.000	-2.211
H10	0.000	2.191	0.631
H11	0.000	-2.191	0.631
H12	2.191	0.000	-0.631
H13	-2.191	0.000	-0.631
H14	0.000	1.348	3.093
H15	0.000	-1.348	3.093
H16	1.348	0.000	-3.093
H17	-1.348	0.000	-3.093

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5165	1.5165	1.5165	1.5165	2.3315	2.3315	2.3315	2.3315	2.2806	2.2806	2.2806	2.2806	3.3741	3.3741	3.3741	3.3741
C2	1.5165		2.3451	2.5395	2.5395	1.3227	2.2837	3.4624	3.4624	1.0710	3.3801	2.9521	2.9521	2.1385	3.3012	4.4309	4.4309
C3	1.5165	2.3451		2.5395	2.5395	2.2837	1.3227	3.4624	3.4624	3.3801	1.0710	2.9521	2.9521	3.3012	2.1385	4.4309	4.4309
C4	1.5165	2.5395	2.5395		2.3451	3.4624	3.4624	1.3227	2.2837	2.9521	2.9521	1.0710	3.3801	4.4309	4.4309	2.1385	3.3012
C5	1.5165	2.5395	2.5395	2.3451		3.4624	3.4624	2.2837	1.3227	2.9521	2.9521	3.3801	1.0710	4.4309	4.4309	3.3012	2.1385
C6	2.3315	1.3227	2.2837	3.4624	3.4624		1.4779	4.5443	4.5443	2.1461	3.3291	3.6646	3.6646	1.0718	2.2660	5.5226	5.5226
C7	2.3315	2.2837	1.3227	3.4624	3.4624	1.4779		4.5443	4.5443	3.3291	2.1461	3.6646	3.6646	2.2660	1.0718	5.5226	5.5226
C8	2.3315	3.4624	3.4624	1.3227	2.2837	4.5443	4.5443		1.4779	3.6646	3.6646	2.1461	3.3291	5.5226	5.5226	1.0718	2.2660
C9	2.3315	3.4624	3.4624	2.2837	1.3227	4.5443	4.5443	1.4779		3.6646	3.6646	3.3291	2.1461	5.5226	5.5226	2.2660	1.0718
H10	2.2806	1.0710	3.3801	2.9521	2.9521	2.1461	3.3291	3.6646	3.6646		4.3828	3.3465	3.3465	2.6018	4.3116	4.5267	4.5267
H11	2.2806	3.3801	1.0710	2.9521	2.9521	3.3291	2.1461	3.6646	3.6646	4.3828		3.3465	3.3465	4.3116	2.6018	4.5267	4.5267
H12	2.2806	2.9521	2.9521	1.0710	3.3801	3.6646	3.6646	2.1461	3.3291	3.3465	3.3465		4.3828	4.5267	4.5267	2.6018	4.3116
H13	2.2806	2.9521	2.9521	3.3801	1.0710	3.6646	3.6646	3.3291	2.1461	3.3465	3.3465	4.3828		4.5267	4.5267	4.3116	2.6018
H14	3.3741	2.1385	3.3012	4.4309	4.4309	1.0718	2.2660	5.5226	5.5226	2.6018	4.3116	4.5267	4.5267		2.6969	6.4731	6.4731
H15	3.3741	3.3012	2.1385	4.4309	4.4309	2.2660	1.0718	5.5226	5.5226	4.3116	2.6018	4.5267	4.5267	2.6969		6.4731	6.4731
H16	3.3741	4.4309	4.4309	2.1385	3.3012	5.5226	5.5226	1.0718	2.2660	4.5267	4.5267	2.6018	4.3116	6.4731	6.4731		2.6969
H17	3.3741	4.4309	4.4309	3.3012	2.1385	5.5226	5.5226	2.2660	1.0718	4.5267	4.5267	4.3116	2.6018	6.4731	6.4731	2.6969

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	110.220	C1	C2	H10	122.683
C1	C3	C7	110.220	C1	C3	H11	122.683
C1	C4	C8	110.220	C1	C4	H12	122.683
C1	C5	C9	110.220	C1	C5	H13	122.683
C2	C1	C3	101.287	C2	C1	C4	113.712
C2	C1	C5	113.712	C2	C6	C7	109.136
C2	C6	H14	126.206	C3	C1	C4	113.712
C3	C1	C5	113.712	C3	C7	C6	109.136
C3	C7	H15	126.206	C4	C1	C5	101.287
C4	C8	C9	109.136	C4	C8	H16	126.206
C5	C9	C8	109.136	C5	C9	H17	126.206
C6	C2	H10	127.096	C6	C7	H15	124.658
C7	C3	H11	127.096	C7	C6	H14	124.658
C8	C4	H12	127.096	C8	C9	H17	124.658
C9	C5	H13	127.096	C9	C8	H16	124.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.129
2	C	-0.721
3	C	-0.721
4	C	-0.721
5	C	-0.721
6	C	-0.422
7	C	-0.422
8	C	-0.422
9	C	-0.422
10	H	0.959
11	H	0.959
12	H	0.959
13	H	0.959
14	H	0.466
15	H	0.466
16	H	0.466
17	H	0.466

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.830	0.000	0.000
y	0.000	-53.830	0.000
z	0.000	0.000	-47.548

Traceless
	x	y	z
x	-3.141	0.000	0.000
y	0.000	-3.141	0.000
z	0.000	0.000	6.281

Polar
3z²-r²	12.563
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	11.818	0.000	0.000
y	0.000	11.818	0.000
z	0.000	0.000	19.080

<r²> (average value of r²) Å²

<r²>	284.307
(<r²>)^1/2	16.861

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

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