CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-345.648875
Energy at 298.15K	-345.656824
HF Energy	-345.648875
Nuclear repulsion energy	395.022433

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3154	0.00
2	A₁	3248	3122	0.00
3	A₁	1568	1507	0.00
4	A₁	1389	1336	0.00
5	A₁	1134	1090	0.00
6	A₁	986	948	0.00
7	A₁	875	841	0.00
8	A₁	445	428	0.00
9	A₂	971	934	0.00
10	A₂	743	715	0.00
11	A₂	532	512	0.00
12	B₁	977	939	0.00
13	B₁	789	759	0.00
14	B₁	633	609	0.00
15	B₁	231	222	0.00
16	B₂	3280	3153	13.27
17	B₂	3247	3121	7.71
18	B₂	1546	1486	8.82
19	B₂	1388	1334	0.07
20	B₂	1220	1173	6.57
21	B₂	1077	1035	18.08
22	B₂	966	929	16.15
23	B₂	850	817	13.92
24	E	3273	3146	5.74
24	E	3273	3146	5.74
25	E	3236	3110	5.76
25	E	3236	3110	5.76
26	E	1631	1568	1.05
26	E	1631	1568	1.05
27	E	1323	1272	1.94
27	E	1323	1272	1.94
28	E	1155	1110	0.49
28	E	1155	1110	0.49
29	E	1083	1041	12.79
29	E	1083	1041	12.79
30	E	974	936	0.17
30	E	974	936	0.17
31	E	846	813	0.13
31	E	846	813	0.13
32	E	763	734	97.49
32	E	763	734	97.49
33	E	517	497	2.74
33	E	517	497	2.74
34	E	93	89	1.29
34	E	93	89	1.29

Unscaled Zero Point Vibrational Energy (zpe) 30583.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 29396.5 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 B3PW91/3-21G

A	B	C
0.13924	0.04398	0.04398

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

Geometric Data calculated at B3PW91/3-21G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.188	0.956
C3	0.000	-1.188	0.956
C4	1.188	0.000	-0.956
C5	-1.188	0.000	-0.956
C6	0.000	0.741	2.228
C7	0.000	-0.741	2.228
C8	0.741	0.000	-2.228
C9	-0.741	0.000	-2.228
H10	0.000	2.209	0.603
H11	0.000	-2.209	0.603
H12	2.209	0.000	-0.603
H13	-2.209	0.000	-0.603
H14	0.000	1.350	3.122
H15	0.000	-1.350	3.122
H16	1.350	0.000	-3.122
H17	-1.350	0.000	-3.122

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5244	1.5244	1.5244	1.5244	2.3476	2.3476	2.3476	2.3476	2.2901	2.2901	2.2901	2.2901	3.4013	3.4013	3.4013	3.4013
C2	1.5244		2.3755	2.5443	2.5443	1.3484	2.3102	3.4773	3.4773	1.0805	3.4152	2.9532	2.9532	2.1726	3.3365	4.4564	4.4564
C3	1.5244	2.3755		2.5443	2.5443	2.3102	1.3484	3.4773	3.4773	3.4152	1.0805	2.9532	2.9532	3.3365	2.1726	4.4564	4.4564
C4	1.5244	2.5443	2.5443		2.3755	3.4773	3.4773	1.3484	2.3102	2.9532	2.9532	1.0805	3.4152	4.4564	4.4564	2.1726	3.3365
C5	1.5244	2.5443	2.5443	2.3755		3.4773	3.4773	2.3102	1.3484	2.9532	2.9532	3.4152	1.0805	4.4564	4.4564	3.3365	2.1726
C6	2.3476	1.3484	2.3102	3.4773	3.4773		1.4814	4.5768	4.5768	2.1898	3.3676	3.6665	3.6665	1.0821	2.2737	5.5669	5.5669
C7	2.3476	2.3102	1.3484	3.4773	3.4773	1.4814		4.5768	4.5768	3.3676	2.1898	3.6665	3.6665	2.2737	1.0821	5.5669	5.5669
C8	2.3476	3.4773	3.4773	1.3484	2.3102	4.5768	4.5768		1.4814	3.6665	3.6665	2.1898	3.3676	5.5669	5.5669	1.0821	2.2737
C9	2.3476	3.4773	3.4773	2.3102	1.3484	4.5768	4.5768	1.4814		3.6665	3.6665	3.3676	2.1898	5.5669	5.5669	2.2737	1.0821
H10	2.2901	1.0805	3.4152	2.9532	2.9532	2.1898	3.3676	3.6665	3.6665		4.4185	3.3492	3.3492	2.6614	4.3601	4.5366	4.5366
H11	2.2901	3.4152	1.0805	2.9532	2.9532	3.3676	2.1898	3.6665	3.6665	4.4185		3.3492	3.3492	4.3601	2.6614	4.5366	4.5366
H12	2.2901	2.9532	2.9532	1.0805	3.4152	3.6665	3.6665	2.1898	3.3676	3.3492	3.3492		4.4185	4.5366	4.5366	2.6614	4.3601
H13	2.2901	2.9532	2.9532	3.4152	1.0805	3.6665	3.6665	3.3676	2.1898	3.3492	3.3492	4.4185		4.5366	4.5366	4.3601	2.6614
H14	3.4013	2.1726	3.3365	4.4564	4.4564	1.0821	2.2737	5.5669	5.5669	2.6614	4.3601	4.5366	4.5366		2.6993	6.5294	6.5294
H15	3.4013	3.3365	2.1726	4.4564	4.4564	2.2737	1.0821	5.5669	5.5669	4.3601	2.6614	4.5366	4.5366	2.6993		6.5294	6.5294
H16	3.4013	4.4564	4.4564	2.1726	3.3365	5.5669	5.5669	1.0821	2.2737	4.5366	4.5366	2.6614	4.3601	6.5294	6.5294		2.6993
H17	3.4013	4.4564	4.4564	3.3365	2.1726	5.5669	5.5669	2.2737	1.0821	4.5366	4.5366	4.3601	2.6614	6.5294	6.5294	2.6993

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	122.159
C1	C3	C7	109.454	C1	C3	H11	122.159
C1	C4	C8	109.454	C1	C4	H12	122.159
C1	C5	C9	109.454	C1	C5	H13	122.159
C2	C1	C3	102.368	C2	C1	C4	113.135
C2	C1	C5	113.135	C2	C6	C7	109.362
C2	C6	H14	126.391	C3	C1	C4	113.135
C3	C1	C5	113.135	C3	C7	C6	109.362
C3	C7	H15	126.391	C4	C1	C5	102.368
C4	C8	C9	109.362	C4	C8	H16	126.391
C5	C9	C8	109.362	C5	C9	H17	126.391
C6	C2	H10	128.387	C6	C7	H15	124.247
C7	C3	H11	128.387	C7	C6	H14	124.247
C8	C4	H12	128.387	C8	C9	H17	124.247
C9	C5	H13	128.387	C9	C8	H16	124.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.397
2	C	-0.110
3	C	-0.110
4	C	-0.110
5	C	-0.110
6	C	-0.225
7	C	-0.225
8	C	-0.225
9	C	-0.225
10	H	0.223
11	H	0.223
12	H	0.223
13	H	0.223
14	H	0.212
15	H	0.212
16	H	0.212
17	H	0.212

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.041	0.000	0.000
y	0.000	-52.041	0.000
z	0.000	0.000	-46.665

Traceless
	x	y	z
x	-2.688	0.000	0.000
y	0.000	-2.688	0.000
z	0.000	0.000	5.376

Polar
3z²-r²	10.752
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	8.506	0.000	0.000
y	0.000	8.506	0.000
z	0.000	0.000	17.278

<r²> (average value of r²) Å²

<r²>	286.674
(<r²>)^1/2	16.931

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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