CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-347.554967
Energy at 298.15K	-347.562838
HF Energy	-347.554967
Nuclear repulsion energy	396.351242

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3124	0.00
2	A₁	3235	3095	0.00
3	A₁	1600	1530	0.00
4	A₁	1408	1347	0.00
5	A₁	1116	1068	0.00
6	A₁	1021	977	0.00
7	A₁	871	833	0.00
8	A₁	440	421	0.00
9	A₂	946	905	0.00
10	A₂	725	694	0.00
11	A₂	525	502	0.00
12	B₁	951	910	0.00
13	B₁	776	742	0.00
14	B₁	622	595	0.00
15	B₁	218	209	0.00
16	B₂	3262	3121	13.68
17	B₂	3235	3095	22.62
18	B₂	1581	1512	8.87
19	B₂	1411	1350	0.69
20	B₂	1211	1158	6.16
21	B₂	1066	1020	11.23
22	B₂	1001	958	19.59
23	B₂	828	793	8.74
24	E	3259	3118	13.38
24	E	3259	3118	13.38
25	E	3223	3083	6.66
25	E	3223	3083	6.66
26	E	1663	1591	0.13
26	E	1663	1591	0.13
27	E	1310	1253	0.97
27	E	1310	1253	0.97
28	E	1158	1108	0.06
28	E	1158	1108	0.06
29	E	1095	1048	10.22
29	E	1095	1048	10.22
30	E	952	910	0.00
30	E	952	910	0.00
31	E	813	778	2.06
31	E	813	778	2.06
32	E	764	731	68.09
32	E	764	731	68.09
33	E	517	494	1.67
33	E	517	494	1.67
34	E	109	104	0.86
34	E	109	104	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30519.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29198.0 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 B3PW91/6-31G*

A	B	C
0.14106	0.04418	0.04418

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.178	0.954
C3	0.000	-1.178	0.954
C4	1.178	0.000	-0.954
C5	-1.178	0.000	-0.954
C6	0.000	0.734	2.224
C7	0.000	-0.734	2.224
C8	0.734	0.000	-2.224
C9	-0.734	0.000	-2.224
H10	0.000	2.206	0.609
H11	0.000	-2.206	0.609
H12	2.206	0.000	-0.609
H13	-2.206	0.000	-0.609
H14	0.000	1.351	3.118
H15	0.000	-1.351	3.118
H16	1.351	0.000	-3.118
H17	-1.351	0.000	-3.118

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5163	1.5163	1.5163	1.5163	2.3423	2.3423	2.3423	2.3423	2.2885	2.2885	2.2885	2.2885	3.3977	3.3977	3.3977	3.3977
C2	1.5163		2.3569	2.5336	2.5336	1.3456	2.2959	3.4685	3.4685	1.0838	3.4019	2.9494	2.9494	2.1703	3.3284	4.4490	4.4490
C3	1.5163	2.3569		2.5336	2.5336	2.2959	1.3456	3.4685	3.4685	3.4019	1.0838	2.9494	2.9494	3.3284	2.1703	4.4490	4.4490
C4	1.5163	2.5336	2.5336		2.3569	3.4685	3.4685	1.3456	2.2959	2.9494	2.9494	1.0838	3.4019	4.4490	4.4490	2.1703	3.3284
C5	1.5163	2.5336	2.5336	2.3569		3.4685	3.4685	2.2959	1.3456	2.9494	2.9494	3.4019	1.0838	4.4490	4.4490	3.3284	2.1703
C6	2.3423	1.3456	2.2959	3.4685	3.4685		1.4683	4.5681	4.5681	2.1850	3.3544	3.6653	3.6653	1.0856	2.2684	5.5588	5.5588
C7	2.3423	2.2959	1.3456	3.4685	3.4685	1.4683		4.5681	4.5681	3.3544	2.1850	3.6653	3.6653	2.2684	1.0856	5.5588	5.5588
C8	2.3423	3.4685	3.4685	1.3456	2.2959	4.5681	4.5681		1.4683	3.6653	3.6653	2.1850	3.3544	5.5588	5.5588	1.0856	2.2684
C9	2.3423	3.4685	3.4685	2.2959	1.3456	4.5681	4.5681	1.4683		3.6653	3.6653	3.3544	2.1850	5.5588	5.5588	2.2684	1.0856
H10	2.2885	1.0838	3.4019	2.9494	2.9494	2.1850	3.3544	3.6653	3.6653		4.4118	3.3492	3.3492	2.6500	4.3523	4.5367	4.5367
H11	2.2885	3.4019	1.0838	2.9494	2.9494	3.3544	2.1850	3.6653	3.6653	4.4118		3.3492	3.3492	4.3523	2.6500	4.5367	4.5367
H12	2.2885	2.9494	2.9494	1.0838	3.4019	3.6653	3.6653	2.1850	3.3544	3.3492	3.3492		4.4118	4.5367	4.5367	2.6500	4.3523
H13	2.2885	2.9494	2.9494	3.4019	1.0838	3.6653	3.6653	3.3544	2.1850	3.3492	3.3492	4.4118		4.5367	4.5367	4.3523	2.6500
H14	3.3977	2.1703	3.3284	4.4490	4.4490	1.0856	2.2684	5.5588	5.5588	2.6500	4.3523	4.5367	4.5367		2.7018	6.5214	6.5214
H15	3.3977	3.3284	2.1703	4.4490	4.4490	2.2684	1.0856	5.5588	5.5588	4.3523	2.6500	4.5367	4.5367	2.7018		6.5214	6.5214
H16	3.3977	4.4490	4.4490	2.1703	3.3284	5.5588	5.5588	1.0856	2.2684	4.5367	4.5367	2.6500	4.3523	6.5214	6.5214		2.7018
H17	3.3977	4.4490	4.4490	3.3284	2.1703	5.5588	5.5588	2.2684	1.0856	4.5367	4.5367	4.3523	2.6500	6.5214	6.5214	2.7018

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	109.715	C1	C2	H10	122.450
C1	C3	C7	109.715	C1	C3	H11	122.450
C1	C4	C8	109.715	C1	C4	H12	122.450
C1	C5	C9	109.715	C1	C5	H13	122.450
C2	C1	C3	102.008	C2	C1	C4	113.327
C2	C1	C5	113.327	C2	C6	C7	109.281
C2	C6	H14	126.098	C3	C1	C4	113.327
C3	C1	C5	113.327	C3	C7	C6	109.281
C3	C7	H15	126.098	C4	C1	C5	102.008
C4	C8	C9	109.281	C4	C8	H16	126.098
C5	C9	C8	109.281	C5	C9	H17	126.098
C6	C2	H10	127.835	C6	C7	H15	124.620
C7	C3	H11	127.835	C7	C6	H14	124.620
C8	C4	H12	127.835	C8	C9	H17	124.620
C9	C5	H13	127.835	C9	C8	H16	124.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.169
2	C	-0.124
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.169
7	C	-0.169
8	C	-0.169
9	C	-0.169
10	H	0.173
11	H	0.173
12	H	0.173
13	H	0.173
14	H	0.163
15	H	0.163
16	H	0.163
17	H	0.163

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.299	0.000	0.000
y	0.000	-51.299	0.000
z	0.000	0.000	-46.599

Traceless
	x	y	z
x	-2.350	0.000	0.000
y	0.000	-2.350	0.000
z	0.000	0.000	4.700

Polar
3z²-r²	9.399
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	9.410	0.000	0.000
y	0.000	9.410	0.000
z	0.000	0.000	18.124

<r²> (average value of r²) Å²

<r²>	285.042
(<r²>)^1/2	16.883

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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