CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-343.405961
Energy at 298.15K	-343.413564
HF Energy	-343.405961
Nuclear repulsion energy	392.630233

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3555	3125	0.00
2	A₁	3520	3094	0.00
3	A₁	1726	1517	0.00
4	A₁	1505	1322	0.00
5	A₁	1182	1039	0.00
6	A₁	1079	948	0.00
7	A₁	920	809	0.00
8	A₁	462	406	0.00
9	A₂	1017	893	0.00
10	A₂	794	698	0.00
11	A₂	556	489	0.00
12	B₁	1020	896	0.00
13	B₁	830	730	0.00
14	B₁	648	569	0.00
15	B₁	225	198	0.00
16	B₂	3555	3125	0.13
17	B₂	3520	3094	57.65
18	B₂	1721	1513	11.87
19	B₂	1517	1333	0.00
20	B₂	1293	1136	15.50
21	B₂	1139	1001	7.06
22	B₂	1058	930	0.45
23	B₂	877	771	6.00
24	E	3546	3117	8.49
24	E	3546	3117	8.49
25	E	3510	3085	8.44
25	E	3510	3085	8.44
26	E	1807	1588	3.50
26	E	1807	1588	3.50
27	E	1400	1230	1.18
27	E	1400	1230	1.18
28	E	1240	1090	0.09
28	E	1240	1090	0.09
29	E	1169	1027	1.02
29	E	1169	1027	1.02
30	E	1026	902	0.04
30	E	1026	902	0.04
31	E	861	757	0.28
31	E	861	757	0.28
32	E	802	705	34.17
32	E	802	705	34.17
33	E	533	469	0.83
33	E	533	469	0.83
34	E	123	108	0.75
34	E	123	108	0.75

Unscaled Zero Point Vibrational Energy (zpe) 32875.2 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 28894.0 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 mPW1PW91/STO-3G

A	B	C
0.13818	0.04326	0.04326

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.191	0.975
C3	0.000	-1.191	0.975
C4	1.191	0.000	-0.975
C5	-1.191	0.000	-0.975
C6	0.000	0.743	2.243
C7	0.000	-0.743	2.243
C8	0.743	0.000	-2.243
C9	-0.743	0.000	-2.243
H10	0.000	2.228	0.629
H11	0.000	-2.228	0.629
H12	2.228	0.000	-0.629
H13	-2.228	0.000	-0.629
H14	0.000	1.354	3.151
H15	0.000	-1.354	3.151
H16	1.354	0.000	-3.151
H17	-1.354	0.000	-3.151

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5390	1.5390	1.5390	1.5390	2.3628	2.3628	2.3628	2.3628	2.3150	2.3150	2.3150	2.3150	3.4292	3.4292	3.4292	3.4292
C2	1.5390		2.3822	2.5762	2.5762	1.3452	2.3129	3.5104	3.5104	1.0931	3.4366	2.9921	2.9921	2.1820	3.3486	4.5021	4.5021
C3	1.5390	2.3822		2.5762	2.5762	2.3129	1.3452	3.5104	3.5104	3.4366	1.0931	2.9921	2.9921	3.3486	2.1820	4.5021	4.5021
C4	1.5390	2.5762	2.5762		2.3822	3.5104	3.5104	1.3452	2.3129	2.9921	2.9921	1.0931	3.4366	4.5021	4.5021	2.1820	3.3486
C5	1.5390	2.5762	2.5762	2.3822		3.5104	3.5104	2.3129	1.3452	2.9921	2.9921	3.4366	1.0931	4.5021	4.5021	3.3486	2.1820
C6	2.3628	1.3452	2.3129	3.5104	3.5104		1.4859	4.6073	4.6073	2.1936	3.3813	3.7097	3.7097	1.0942	2.2850	5.6103	5.6103
C7	2.3628	2.3129	1.3452	3.5104	3.5104	1.4859		4.6073	4.6073	3.3813	2.1936	3.7097	3.7097	2.2850	1.0942	5.6103	5.6103
C8	2.3628	3.5104	3.5104	1.3452	2.3129	4.6073	4.6073		1.4859	3.7097	3.7097	2.1936	3.3813	5.6103	5.6103	1.0942	2.2850
C9	2.3628	3.5104	3.5104	2.3129	1.3452	4.6073	4.6073	1.4859		3.7097	3.7097	3.3813	2.1936	5.6103	5.6103	2.2850	1.0942
H10	2.3150	1.0931	3.4366	2.9921	2.9921	2.1936	3.3813	3.7097	3.7097		4.4561	3.3924	3.3924	2.6691	4.3809	4.5912	4.5912
H11	2.3150	3.4366	1.0931	2.9921	2.9921	3.3813	2.1936	3.7097	3.7097	4.4561		3.3924	3.3924	4.3809	2.6691	4.5912	4.5912
H12	2.3150	2.9921	2.9921	1.0931	3.4366	3.7097	3.7097	2.1936	3.3813	3.3924	3.3924		4.4561	4.5912	4.5912	2.6691	4.3809
H13	2.3150	2.9921	2.9921	3.4366	1.0931	3.7097	3.7097	3.3813	2.1936	3.3924	3.3924	4.4561		4.5912	4.5912	4.3809	2.6691
H14	3.4292	2.1820	3.3486	4.5021	4.5021	1.0942	2.2850	5.6103	5.6103	2.6691	4.3809	4.5912	4.5912		2.7082	6.5856	6.5856
H15	3.4292	3.3486	2.1820	4.5021	4.5021	2.2850	1.0942	5.6103	5.6103	4.3809	2.6691	4.5912	4.5912	2.7082		6.5856	6.5856
H16	3.4292	4.5021	4.5021	2.1820	3.3486	5.6103	5.6103	1.0942	2.2850	4.5912	4.5912	2.6691	4.3809	6.5856	6.5856		2.7082
H17	3.4292	4.5021	4.5021	3.3486	2.1820	5.6103	5.6103	2.2850	1.0942	4.5912	4.5912	4.3809	2.6691	6.5856	6.5856	2.7082

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	109.829	C1	C2	H10	122.256
C1	C3	C7	109.829	C1	C3	H11	122.256
C1	C4	C8	109.829	C1	C4	H12	122.256
C1	C5	C9	109.829	C1	C5	H13	122.256
C2	C1	C3	101.420	C2	C1	C4	113.641
C2	C1	C5	113.641	C2	C6	C7	109.460
C2	C6	H14	126.583	C3	C1	C4	113.641
C3	C1	C5	113.641	C3	C7	C6	109.460
C3	C7	H15	126.583	C4	C1	C5	101.420
C4	C8	C9	109.460	C4	C8	H16	126.583
C5	C9	C8	109.460	C5	C9	H17	126.583
C6	C2	H10	127.914	C6	C7	H15	123.957
C7	C3	H11	127.914	C7	C6	H14	123.957
C8	C4	H12	127.914	C8	C9	H17	123.957
C9	C5	H13	127.914	C9	C8	H16	123.957

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.000
2	C	-0.078
3	C	-0.078
4	C	-0.078
5	C	-0.078
6	C	-0.093
7	C	-0.093
8	C	-0.093
9	C	-0.093
10	H	0.087
11	H	0.087
12	H	0.087
13	H	0.087
14	H	0.084
15	H	0.084
16	H	0.084
17	H	0.084

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.054	0.000	0.000
y	0.000	-48.054	0.000
z	0.000	0.000	-45.479

Traceless
	x	y	z
x	-1.288	0.000	0.000
y	0.000	-1.288	0.000
z	0.000	0.000	2.575

Polar
3z²-r²	5.150
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	5.266	0.000	0.000
y	0.000	5.266	0.000
z	0.000	0.000	11.799

<r²> (average value of r²) Å²

<r²>	288.784
(<r²>)^1/2	16.994

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

using model chemistry: mPW1PW91/STO-3G

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/STO-3G

States and conformations

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