CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-345.402706
Energy at 298.15K	-345.411249
HF Energy	-345.402706
Nuclear repulsion energy	397.680896

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3405	3074	0.00
2	A₁	3377	3048	0.00
3	A₁	1757	1586	0.00
4	A₁	1519	1371	0.00
5	A₁	1207	1089	0.00
6	A₁	1056	953	0.00
7	A₁	923	833	0.00
8	A₁	469	423	0.00
9	A₂	1075	971	0.00
10	A₂	826	746	0.00
11	A₂	566	511	0.00
12	B₁	1081	976	0.00
13	B₁	878	793	0.00
14	B₁	671	606	0.00
15	B₁	240	217	0.00
16	B₂	3403	3071	22.51
17	B₂	3376	3047	21.19
18	B₂	1746	1576	4.69
19	B₂	1527	1379	1.56
20	B₂	1301	1174	1.37
21	B₂	1138	1027	6.19
22	B₂	1042	940	12.21
23	B₂	883	797	8.17
24	E	3397	3066	22.98
24	E	3397	3066	22.98
25	E	3366	3038	4.92
25	E	3366	3038	4.92
26	E	1815	1638	0.12
26	E	1815	1638	0.12
27	E	1429	1289	0.07
27	E	1429	1289	0.07
28	E	1253	1131	2.71
28	E	1253	1131	2.71
29	E	1190	1074	10.84
29	E	1190	1074	10.84
30	E	1084	979	0.01
30	E	1084	979	0.01
31	E	870	785	0.14
31	E	870	785	0.14
32	E	836	755	77.98
32	E	836	755	77.98
33	E	551	498	2.71
33	E	551	498	2.71
34	E	138	125	0.88
34	E	138	125	0.88

Unscaled Zero Point Vibrational Energy (zpe) 32662.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 29480.9 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/6-31G**

A	B	C
0.14135	0.04438	0.04438

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

Geometric Data calculated at HF/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	1.175	0.962
C3	0.000	-1.175	0.962
C4	1.175	0.000	-0.962
C5	-1.175	0.000	-0.962
C6	0.000	0.740	2.215
C7	0.000	-0.740	2.215
C8	0.740	0.000	-2.215
C9	-0.740	0.000	-2.215
H10	0.000	2.195	0.629
H11	0.000	-2.195	0.629
H12	2.195	0.000	-0.629
H13	-2.195	0.000	-0.629
H14	0.000	1.348	3.100
H15	0.000	-1.348	3.100
H16	1.348	0.000	-3.100
H17	-1.348	0.000	-3.100

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5186	1.5186	1.5186	1.5186	2.3351	2.3351	2.3351	2.3351	2.2835	2.2835	2.2835	2.2835	3.3806	3.3806	3.3806	3.3806
C2	1.5186		2.3497	2.5425	2.5425	1.3260	2.2878	3.4672	3.4672	1.0734	3.3864	2.9548	2.9548	2.1448	3.3070	4.4386	4.4386
C3	1.5186	2.3497		2.5425	2.5425	2.2878	1.3260	3.4672	3.4672	3.3864	1.0734	2.9548	2.9548	3.3070	2.1448	4.4386	4.4386
C4	1.5186	2.5425	2.5425		2.3497	3.4672	3.4672	1.3260	2.2878	2.9548	2.9548	1.0734	3.3864	4.4386	4.4386	2.1448	3.3070
C5	1.5186	2.5425	2.5425	2.3497		3.4672	3.4672	2.2878	1.3260	2.9548	2.9548	3.3864	1.0734	4.4386	4.4386	3.3070	2.1448
C6	2.3351	1.3260	2.2878	3.4672	3.4672		1.4791	4.5515	4.5515	2.1526	3.3358	3.6678	3.6678	1.0743	2.2678	5.5329	5.5329
C7	2.3351	2.2878	1.3260	3.4672	3.4672	1.4791		4.5515	4.5515	3.3358	2.1526	3.6678	3.6678	2.2678	1.0743	5.5329	5.5329
C8	2.3351	3.4672	3.4672	1.3260	2.2878	4.5515	4.5515		1.4791	3.6678	3.6678	2.1526	3.3358	5.5329	5.5329	1.0743	2.2678
C9	2.3351	3.4672	3.4672	2.2878	1.3260	4.5515	4.5515	1.4791		3.6678	3.6678	3.3358	2.1526	5.5329	5.5329	2.2678	1.0743
H10	2.2835	1.0734	3.3864	2.9548	2.9548	2.1526	3.3358	3.6678	3.6678		4.3902	3.3496	3.3496	2.6121	4.3200	4.5324	4.5324
H11	2.2835	3.3864	1.0734	2.9548	2.9548	3.3358	2.1526	3.6678	3.6678	4.3902		3.3496	3.3496	4.3200	2.6121	4.5324	4.5324
H12	2.2835	2.9548	2.9548	1.0734	3.3864	3.6678	3.6678	2.1526	3.3358	3.3496	3.3496		4.3902	4.5324	4.5324	2.6121	4.3200
H13	2.2835	2.9548	2.9548	3.3864	1.0734	3.6678	3.6678	3.3358	2.1526	3.3496	3.3496	4.3902		4.5324	4.5324	4.3200	2.6121
H14	3.3806	2.1448	3.3070	4.4386	4.4386	1.0743	2.2678	5.5329	5.5329	2.6121	4.3200	4.5324	4.5324		2.6968	6.4867	6.4867
H15	3.3806	3.3070	2.1448	4.4386	4.4386	2.2678	1.0743	5.5329	5.5329	4.3200	2.6121	4.5324	4.5324	2.6968		6.4867	6.4867
H16	3.3806	4.4386	4.4386	2.1448	3.3070	5.5329	5.5329	1.0743	2.2678	4.5324	4.5324	2.6121	4.3200	6.4867	6.4867		2.6968
H17	3.3806	4.4386	4.4386	3.3070	2.1448	5.5329	5.5329	2.2678	1.0743	4.5324	4.5324	4.3200	2.6121	6.4867	6.4867	2.6968

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	110.159	C1	C2	H10	122.589
C1	C3	C7	110.159	C1	C3	H11	122.589
C1	C4	C8	110.159	C1	C4	H12	122.589
C1	C5	C9	110.159	C1	C5	H13	122.589
C2	C1	C3	101.359	C2	C1	C4	113.674
C2	C1	C5	113.674	C2	C6	C7	109.162
C2	C6	H14	126.316	C3	C1	C4	113.674
C3	C1	C5	113.674	C3	C7	C6	109.162
C3	C7	H15	126.316	C4	C1	C5	101.359
C4	C8	C9	109.162	C4	C8	H16	126.316
C5	C9	C8	109.162	C5	C9	H17	126.316
C6	C2	H10	127.253	C6	C7	H15	124.522
C7	C3	H11	127.253	C7	C6	H14	124.522
C8	C4	H12	127.253	C8	C9	H17	124.522
C9	C5	H13	127.253	C9	C8	H16	124.522

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.229
2	C	-0.091
3	C	-0.091
4	C	-0.091
5	C	-0.091
6	C	-0.152
7	C	-0.152
8	C	-0.152
9	C	-0.152
10	H	0.153
11	H	0.153
12	H	0.153
13	H	0.153
14	H	0.146
15	H	0.146
16	H	0.146
17	H	0.146

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.447	0.000	0.000
y	0.000	-52.447	0.000
z	0.000	0.000	-47.083

Traceless
	x	y	z
x	-2.682	0.000	0.000
y	0.000	-2.682	0.000
z	0.000	0.000	5.363

Polar
3z²-r²	10.727
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	8.910	0.000	0.000
y	0.000	8.910	0.000
z	0.000	0.000	17.690

<r²> (average value of r²) Å²

<r²>	284.422
(<r²>)^1/2	16.865

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

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

States and conformations

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