CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-347.636057
Energy at 298.15K	-347.644009
HF Energy	-347.636057
Nuclear repulsion energy	396.922936

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3122	0.00
2	A₁	3212	3093	0.00
3	A₁	1583	1525	0.00
4	A₁	1387	1336	0.00
5	A₁	1103	1062	0.00
6	A₁	1012	974	0.00
7	A₁	871	839	0.00
8	A₁	442	425	0.00
9	A₂	952	917	0.00
10	A₂	724	698	0.00
11	A₂	526	507	0.00
12	B₁	957	922	0.00
13	B₁	774	746	0.00
14	B₁	622	599	0.00
15	B₁	221	213	0.00
16	B₂	3239	3120	12.10
17	B₂	3211	3093	16.36
18	B₂	1563	1505	9.71
19	B₂	1390	1338	0.30
20	B₂	1204	1160	6.89
21	B₂	1056	1017	10.17
22	B₂	991	954	23.83
23	B₂	829	799	9.51
24	E	3235	3116	9.16
24	E	3235	3116	9.16
25	E	3200	3082	5.86
25	E	3200	3082	5.86
26	E	1644	1583	0.05
26	E	1644	1583	0.05
27	E	1293	1246	0.88
27	E	1293	1246	0.88
28	E	1147	1104	0.13
28	E	1147	1104	0.13
29	E	1085	1045	13.16
29	E	1085	1045	13.16
30	E	958	922	0.00
30	E	958	922	0.00
31	E	817	787	1.56
31	E	817	787	1.56
32	E	758	730	83.88
32	E	758	730	83.88
33	E	517	498	2.31
33	E	517	498	2.31
34	E	112	108	0.92
34	E	112	108	0.92

Unscaled Zero Point Vibrational Energy (zpe) 30319.0 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 29200.2 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 B3PW91/6-311G**

A	B	C
0.14127	0.04432	0.04432

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

Geometric Data calculated at B3PW91/6-311G**

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	0.953
C3	0.000	-1.178	0.953
C4	1.178	0.000	-0.953
C5	-1.178	0.000	-0.953
C6	0.000	0.734	2.220
C7	0.000	-0.734	2.220
C8	0.734	0.000	-2.220
C9	-0.734	0.000	-2.220
H10	0.000	2.204	0.610
H11	0.000	-2.204	0.610
H12	2.204	0.000	-0.610
H13	-2.204	0.000	-0.610
H14	0.000	1.351	3.111
H15	0.000	-1.351	3.111
H16	1.351	0.000	-3.111
H17	-1.351	0.000	-3.111

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5149	1.5149	1.5149	1.5149	2.3382	2.3382	2.3382	2.3382	2.2865	2.2865	2.2865	2.2865	3.3914	3.3914	3.3914	3.3914
C2	1.5149		2.3550	2.5311	2.5311	1.3424	2.2931	3.4632	3.4632	1.0818	3.3984	2.9472	2.9472	2.1647	3.3238	4.4414	4.4414
C3	1.5149	2.3550		2.5311	2.5311	2.2931	1.3424	3.4632	3.4632	3.3984	1.0818	2.9472	2.9472	3.3238	2.1647	4.4414	4.4414
C4	1.5149	2.5311	2.5311		2.3550	3.4632	3.4632	1.3424	2.2931	2.9472	2.9472	1.0818	3.3984	4.4414	4.4414	2.1647	3.3238
C5	1.5149	2.5311	2.5311	2.3550		3.4632	3.4632	2.2931	1.3424	2.9472	2.9472	3.3984	1.0818	4.4414	4.4414	3.3238	2.1647
C6	2.3382	1.3424	2.2931	3.4632	3.4632		1.4676	4.5598	4.5598	2.1799	3.3496	3.6612	3.6612	1.0835	2.2668	5.5480	5.5480
C7	2.3382	2.2931	1.3424	3.4632	3.4632	1.4676		4.5598	4.5598	3.3496	2.1799	3.6612	3.6612	2.2668	1.0835	5.5480	5.5480
C8	2.3382	3.4632	3.4632	1.3424	2.2931	4.5598	4.5598		1.4676	3.6612	3.6612	2.1799	3.3496	5.5480	5.5480	1.0835	2.2668
C9	2.3382	3.4632	3.4632	2.2931	1.3424	4.5598	4.5598	1.4676		3.6612	3.6612	3.3496	2.1799	5.5480	5.5480	2.2668	1.0835
H10	2.2865	1.0818	3.3984	2.9472	2.9472	2.1799	3.3496	3.6612	3.6612		4.4071	3.3467	3.3467	2.6420	4.3458	4.5306	4.5306
H11	2.2865	3.3984	1.0818	2.9472	2.9472	3.3496	2.1799	3.6612	3.6612	4.4071		3.3467	3.3467	4.3458	2.6420	4.5306	4.5306
H12	2.2865	2.9472	2.9472	1.0818	3.3984	3.6612	3.6612	2.1799	3.3496	3.3467	3.3467		4.4071	4.5306	4.5306	2.6420	4.3458
H13	2.2865	2.9472	2.9472	3.3984	1.0818	3.6612	3.6612	3.3496	2.1799	3.3467	3.3467	4.4071		4.5306	4.5306	4.3458	2.6420
H14	3.3914	2.1647	3.3238	4.4414	4.4414	1.0835	2.2668	5.5480	5.5480	2.6420	4.3458	4.5306	4.5306		2.7014	6.5082	6.5082
H15	3.3914	3.3238	2.1647	4.4414	4.4414	2.2668	1.0835	5.5480	5.5480	4.3458	2.6420	4.5306	4.5306	2.7014		6.5082	6.5082
H16	3.3914	4.4414	4.4414	2.1647	3.3238	5.5480	5.5480	1.0835	2.2668	4.5306	4.5306	2.6420	4.3458	6.5082	6.5082		2.7014
H17	3.3914	4.4414	4.4414	3.3238	2.1647	5.5480	5.5480	2.2668	1.0835	4.5306	4.5306	4.3458	2.6420	6.5082	6.5082	2.7014

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	109.686	C1	C2	H10	122.534
C1	C3	C7	109.686	C1	C3	H11	122.534
C1	C4	C8	109.686	C1	C4	H12	122.534
C1	C5	C9	109.686	C1	C5	H13	122.534
C2	C1	C3	102.026	C2	C1	C4	113.317
C2	C1	C5	113.317	C2	C6	C7	109.301
C2	C6	H14	125.994	C3	C1	C4	113.317
C3	C1	C5	113.317	C3	C7	C6	109.301
C3	C7	H15	125.994	C4	C1	C5	102.026
C4	C8	C9	109.301	C4	C8	H16	125.994
C5	C9	C8	109.301	C5	C9	H17	125.994
C6	C2	H10	127.779	C6	C7	H15	124.705
C7	C3	H11	127.779	C7	C6	H14	124.705
C8	C4	H12	127.779	C8	C9	H17	124.705
C9	C5	H13	127.779	C9	C8	H16	124.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.416
2	C	-0.011
3	C	-0.011
4	C	-0.011
5	C	-0.011
6	C	-0.100
7	C	-0.100
8	C	-0.100
9	C	-0.100
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.104
15	H	0.104
16	H	0.104
17	H	0.104

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.234	0.000	0.000
y	0.000	-52.234	0.000
z	0.000	0.000	-47.163

Traceless
	x	y	z
x	-2.535	0.000	0.000
y	0.000	-2.535	0.000
z	0.000	0.000	5.071

Polar
3z²-r²	10.141
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	10.416	0.000	0.000
y	0.000	10.416	0.000
z	0.000	0.000	18.878

<r²> (average value of r²) Å²

<r²>	284.774
(<r²>)^1/2	16.875

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

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

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