CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-345.513401
Energy at 298.15K	-345.521974
HF Energy	-345.513401
Nuclear repulsion energy	398.374956

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3063	0.00
2	A₁	3352	3039	0.00
3	A₁	1734	1572	0.00
4	A₁	1511	1370	0.00
5	A₁	1202	1090	0.00
6	A₁	1045	947	0.00
7	A₁	921	834	0.00
8	A₁	469	425	0.00
9	A₂	1078	977	0.00
10	A₂	821	744	0.00
11	A₂	567	514	0.00
12	B₁	1085	983	0.00
13	B₁	875	793	0.00
14	B₁	669	607	0.00
15	B₁	241	219	0.00
16	B₂	3377	3061	17.37
17	B₂	3351	3038	18.07
18	B₂	1720	1559	8.32
19	B₂	1517	1375	2.76
20	B₂	1293	1172	1.09
21	B₂	1133	1027	5.36
22	B₂	1031	934	14.82
23	B₂	882	800	8.45
24	E	3371	3056	15.17
24	E	3371	3056	15.17
25	E	3341	3028	3.89
25	E	3341	3028	3.89
26	E	1788	1621	0.14
26	E	1788	1621	0.14
27	E	1424	1291	0.02
27	E	1424	1291	0.02
28	E	1246	1130	2.12
28	E	1246	1130	2.12
29	E	1182	1071	14.24
29	E	1182	1071	14.24
30	E	1089	987	0.03
30	E	1089	987	0.03
31	E	870	789	0.18
31	E	870	789	0.18
32	E	831	753	95.52
32	E	831	753	95.52
33	E	551	500	3.63
33	E	551	500	3.63
34	E	143	130	0.88
34	E	143	130	0.88

Unscaled Zero Point Vibrational Energy (zpe) 32463.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 29424.5 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 HF/Def2TZVPP

A	B	C
0.14183	0.04451	0.04451

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.172	0.961
C3	0.000	-1.172	0.961
C4	1.172	0.000	-0.961
C5	-1.172	0.000	-0.961
C6	0.000	0.739	2.210
C7	0.000	-0.739	2.210
C8	0.739	0.000	-2.210
C9	-0.739	0.000	-2.210
H10	0.000	2.191	0.630
H11	0.000	-2.191	0.630
H12	2.191	0.000	-0.630
H13	-2.191	0.000	-0.630
H14	0.000	1.347	3.092
H15	0.000	-1.347	3.092
H16	1.347	0.000	-3.092
H17	-1.347	0.000	-3.092

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5160	1.5160	1.5160	1.5160	2.3300	2.3300	2.3300	2.3300	2.2794	2.2794	2.2794	2.2794	3.3727	3.3727	3.3727	3.3727
C2	1.5160		2.3448	2.5386	2.5386	1.3219	2.2828	3.4606	3.4606	1.0708	3.3793	2.9505	2.9505	2.1380	3.2997	4.4291	4.4291
C3	1.5160	2.3448		2.5386	2.5386	2.2828	1.3219	3.4606	3.4606	3.3793	1.0708	2.9505	2.9505	3.2997	2.1380	4.4291	4.4291
C4	1.5160	2.5386	2.5386		2.3448	3.4606	3.4606	1.3219	2.2828	2.9505	2.9505	1.0708	3.3793	4.4291	4.4291	2.1380	3.2997
C5	1.5160	2.5386	2.5386	2.3448		3.4606	3.4606	2.2828	1.3219	2.9505	2.9505	3.3793	1.0708	4.4291	4.4291	3.2997	2.1380
C6	2.3300	1.3219	2.2828	3.4606	3.4606		1.4773	4.5415	4.5415	2.1457	3.3282	3.6619	3.6619	1.0716	2.2646	5.5200	5.5200
C7	2.3300	2.2828	1.3219	3.4606	3.4606	1.4773		4.5415	4.5415	3.3282	2.1457	3.6619	3.6619	2.2646	1.0716	5.5200	5.5200
C8	2.3300	3.4606	3.4606	1.3219	2.2828	4.5415	4.5415		1.4773	3.6619	3.6619	2.1457	3.3282	5.5200	5.5200	1.0716	2.2646
C9	2.3300	3.4606	3.4606	2.2828	1.3219	4.5415	4.5415	1.4773		3.6619	3.6619	3.3282	2.1457	5.5200	5.5200	2.2646	1.0716
H10	2.2794	1.0708	3.3793	2.9505	2.9505	2.1457	3.3282	3.6619	3.6619		4.3813	3.3445	3.3445	2.6025	4.3101	4.5240	4.5240
H11	2.2794	3.3793	1.0708	2.9505	2.9505	3.3282	2.1457	3.6619	3.6619	4.3813		3.3445	3.3445	4.3101	2.6025	4.5240	4.5240
H12	2.2794	2.9505	2.9505	1.0708	3.3793	3.6619	3.6619	2.1457	3.3282	3.3445	3.3445		4.3813	4.5240	4.5240	2.6025	4.3101
H13	2.2794	2.9505	2.9505	3.3793	1.0708	3.6619	3.6619	3.3282	2.1457	3.3445	3.3445	4.3813		4.5240	4.5240	4.3101	2.6025
H14	3.3727	2.1380	3.2997	4.4291	4.4291	1.0716	2.2646	5.5200	5.5200	2.6025	4.3101	4.5240	4.5240		2.6941	6.4708	6.4708
H15	3.3727	3.2997	2.1380	4.4291	4.4291	2.2646	1.0716	5.5200	5.5200	4.3101	2.6025	4.5240	4.5240	2.6941		6.4708	6.4708
H16	3.3727	4.4291	4.4291	2.1380	3.2997	5.5200	5.5200	1.0716	2.2646	4.5240	4.5240	2.6025	4.3101	6.4708	6.4708		2.6941
H17	3.3727	4.4291	4.4291	3.2997	2.1380	5.5200	5.5200	2.2646	1.0716	4.5240	4.5240	4.3101	2.6025	6.4708	6.4708	2.6941

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	110.192	C1	C2	H10	122.637
C1	C3	C7	110.192	C1	C3	H11	122.637
C1	C4	C8	110.192	C1	C4	H12	122.637
C1	C5	C9	110.192	C1	C5	H13	122.637
C2	C1	C3	101.307	C2	C1	C4	113.701
C2	C1	C5	113.701	C2	C6	C7	109.154
C2	C6	H14	126.252	C3	C1	C4	113.701
C3	C1	C5	113.701	C3	C7	C6	109.154
C3	C7	H15	126.252	C4	C1	C5	101.307
C4	C8	C9	109.154	C4	C8	H16	126.252
C5	C9	C8	109.154	C5	C9	H17	126.252
C6	C2	H10	127.171	C6	C7	H15	124.593
C7	C3	H11	127.171	C7	C6	H14	124.593
C8	C4	H12	127.171	C8	C9	H17	124.593
C9	C5	H13	127.171	C9	C8	H16	124.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.695
2	C	-0.303
3	C	-0.303
4	C	-0.303
5	C	-0.303
6	C	-0.070
7	C	-0.070
8	C	-0.070
9	C	-0.070
10	H	0.099
11	H	0.099
12	H	0.099
13	H	0.099
14	H	0.099
15	H	0.099
16	H	0.099
17	H	0.099

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	-53.626	0.000	0.000
y	0.000	-53.626	0.000
z	0.000	0.000	-47.438

Traceless
	x	y	z
x	-3.094	0.000	0.000
y	0.000	-3.094	0.000
z	0.000	0.000	6.188

Polar
3z²-r²	12.376
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	11.110	0.000	0.000
y	0.000	11.110	0.000
z	0.000	0.000	18.811

<r²> (average value of r²) Å²

<r²>	284.187
(<r²>)^1/2	16.858

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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