CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G*

	hartrees
Energy at 0K	-345.697783
Energy at 298.15K	-345.705760
HF Energy	-345.697783
Nuclear repulsion energy	395.674528

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 mPW1PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3134	0.00
2	A₁	3268	3103	0.00
3	A₁	1583	1503	0.00
4	A₁	1398	1328	0.00
5	A₁	1140	1083	0.00
6	A₁	992	942	0.00
7	A₁	882	837	0.00
8	A₁	448	426	0.00
9	A₂	983	933	0.00
10	A₂	752	714	0.00
11	A₂	536	509	0.00
12	B₁	988	938	0.00
13	B₁	798	758	0.00
14	B₁	638	605	0.00
15	B₁	233	221	0.00
16	B₂	3299	3133	12.90
17	B₂	3267	3102	6.17
18	B₂	1561	1482	8.82
19	B₂	1398	1327	0.11
20	B₂	1230	1168	6.94
21	B₂	1084	1030	18.06
22	B₂	972	923	16.11
23	B₂	856	813	13.52
24	E	3292	3126	5.00
24	E	3292	3126	5.00
25	E	3255	3091	5.49
25	E	3255	3091	5.49
26	E	1645	1562	1.10
26	E	1645	1562	1.10
27	E	1332	1265	1.87
27	E	1332	1265	1.87
28	E	1163	1104	0.32
28	E	1163	1104	0.32
29	E	1093	1038	13.15
29	E	1093	1038	13.15
30	E	985	936	0.19
30	E	985	936	0.19
31	E	851	809	0.14
31	E	851	809	0.14
32	E	771	732	99.85
32	E	771	732	99.85
33	E	521	495	2.85
33	E	521	495	2.85
34	E	91	87	1.30
34	E	91	87	1.30

Unscaled Zero Point Vibrational Energy (zpe) 30802.3 cm^-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 29249.9 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 mPW1PW91/3-21G*

A	B	C
0.13963	0.04414	0.04414

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

Geometric Data calculated at mPW1PW91/3-21G*

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	0.953
C3	0.000	-1.186	0.953
C4	1.186	0.000	-0.953
C5	-1.186	0.000	-0.953
C6	0.000	0.740	2.224
C7	0.000	-0.740	2.224
C8	0.740	0.000	-2.224
C9	-0.740	0.000	-2.224
H10	0.000	2.206	0.601
H11	0.000	-2.206	0.601
H12	2.206	0.000	-0.601
H13	-2.206	0.000	-0.601
H14	0.000	1.348	3.117
H15	0.000	-1.348	3.117
H16	1.348	0.000	-3.117
H17	-1.348	0.000	-3.117

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5215	1.5215	1.5215	1.5215	2.3435	2.3435	2.3435	2.3435	2.2861	2.2861	2.2861	2.2861	3.3957	3.3957	3.3957	3.3957
C2	1.5215		2.3718	2.5392	2.5392	1.3462	2.3071	3.4707	3.4707	1.0790	3.4099	2.9473	2.9473	2.1694	3.3319	4.4483	4.4483
C3	1.5215	2.3718		2.5392	2.5392	2.3071	1.3462	3.4707	3.4707	3.4099	1.0790	2.9473	2.9473	3.3319	2.1694	4.4483	4.4483
C4	1.5215	2.5392	2.5392		2.3718	3.4707	3.4707	1.3462	2.3071	2.9473	2.9473	1.0790	3.4099	4.4483	4.4483	2.1694	3.3319
C5	1.5215	2.5392	2.5392	2.3718		3.4707	3.4707	2.3071	1.3462	2.9473	2.9473	3.4099	1.0790	4.4483	4.4483	3.3319	2.1694
C6	2.3435	1.3462	2.3071	3.4707	3.4707		1.4801	4.5686	4.5686	2.1866	3.3631	3.6592	3.6592	1.0804	2.2712	5.5571	5.5571
C7	2.3435	2.3071	1.3462	3.4707	3.4707	1.4801		4.5686	4.5686	3.3631	2.1866	3.6592	3.6592	2.2712	1.0804	5.5571	5.5571
C8	2.3435	3.4707	3.4707	1.3462	2.3071	4.5686	4.5686		1.4801	3.6592	3.6592	2.1866	3.3631	5.5571	5.5571	1.0804	2.2712
C9	2.3435	3.4707	3.4707	2.3071	1.3462	4.5686	4.5686	1.4801		3.6592	3.6592	3.3631	2.1866	5.5571	5.5571	2.2712	1.0804
H10	2.2861	1.0790	3.4099	2.9473	2.9473	2.1866	3.3631	3.6592	3.6592		4.4114	3.3428	3.3428	2.6579	4.3542	4.5279	4.5279
H11	2.2861	3.4099	1.0790	2.9473	2.9473	3.3631	2.1866	3.6592	3.6592	4.4114		3.3428	3.3428	4.3542	2.6579	4.5279	4.5279
H12	2.2861	2.9473	2.9473	1.0790	3.4099	3.6592	3.6592	2.1866	3.3631	3.3428	3.3428		4.4114	4.5279	4.5279	2.6579	4.3542
H13	2.2861	2.9473	2.9473	3.4099	1.0790	3.6592	3.6592	3.3631	2.1866	3.3428	3.3428	4.4114		4.5279	4.5279	4.3542	2.6579
H14	3.3957	2.1694	3.3319	4.4483	4.4483	1.0804	2.2712	5.5571	5.5571	2.6579	4.3542	4.5279	4.5279		2.6963	6.5182	6.5182
H15	3.3957	3.3319	2.1694	4.4483	4.4483	2.2712	1.0804	5.5571	5.5571	4.3542	2.6579	4.5279	4.5279	2.6963		6.5182	6.5182
H16	3.3957	4.4483	4.4483	2.1694	3.3319	5.5571	5.5571	1.0804	2.2712	4.5279	4.5279	2.6579	4.3542	6.5182	6.5182		2.6963
H17	3.3957	4.4483	4.4483	3.3319	2.1694	5.5571	5.5571	2.2712	1.0804	4.5279	4.5279	4.3542	2.6579	6.5182	6.5182	2.6963

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	109.454	C1	C2	H10	122.141
C1	C3	C7	109.454	C1	C3	H11	122.141
C1	C4	C8	109.454	C1	C4	H12	122.141
C1	C5	C9	109.454	C1	C5	H13	122.141
C2	C1	C3	102.412	C2	C1	C4	113.112
C2	C1	C5	113.112	C2	C6	C7	109.340
C2	C6	H14	126.408	C3	C1	C4	113.112
C3	C1	C5	113.112	C3	C7	C6	109.340
C3	C7	H15	126.408	C4	C1	C5	102.412
C4	C8	C9	109.340	C4	C8	H16	126.408
C5	C9	C8	109.340	C5	C9	H17	126.408
C6	C2	H10	128.405	C6	C7	H15	124.252
C7	C3	H11	128.405	C7	C6	H14	124.252
C8	C4	H12	128.405	C8	C9	H17	124.252
C9	C5	H13	128.405	C9	C8	H16	124.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.414
2	C	-0.111
3	C	-0.111
4	C	-0.111
5	C	-0.111
6	C	-0.231
7	C	-0.231
8	C	-0.231
9	C	-0.231
10	H	0.228
11	H	0.228
12	H	0.228
13	H	0.228
14	H	0.217
15	H	0.217
16	H	0.217
17	H	0.217

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.067	0.000	0.000
y	0.000	-52.067	0.000
z	0.000	0.000	-46.613

Traceless
	x	y	z
x	-2.727	0.000	0.000
y	0.000	-2.727	0.000
z	0.000	0.000	5.454

Polar
3z²-r²	10.908
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	8.434	0.000	0.000
y	0.000	8.434	0.000
z	0.000	0.000	17.163

<r²> (average value of r²) Å²

<r²>	285.775
(<r²>)^1/2	16.905

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

using model chemistry: mPW1PW91/3-21G*

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: mPW1PW91/3-21G*

States and conformations

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