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	-347.567464
Energy at 298.15K	-347.575367
HF Energy	-347.567464
Nuclear repulsion energy	396.410734

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	3263	3127	0.00
2	A₁	3233	3098	0.00
3	A₁	1598	1532	0.00
4	A₁	1402	1343	0.00
5	A₁	1111	1065	0.00
6	A₁	1020	977	0.00
7	A₁	870	834	0.00
8	A₁	440	422	0.00
9	A₂	948	909	0.00
10	A₂	727	697	0.00
11	A₂	525	504	0.00
12	B₁	954	914	0.00
13	B₁	777	745	0.00
14	B₁	622	596	0.00
15	B₁	218	209	0.00
16	B₂	3260	3125	12.99
17	B₂	3232	3098	17.98
18	B₂	1580	1514	9.02
19	B₂	1405	1346	0.74
20	B₂	1208	1158	6.59
21	B₂	1063	1018	10.64
22	B₂	999	958	19.93
23	B₂	827	793	8.94
24	E	3257	3121	11.22
24	E	3257	3121	11.22
25	E	3220	3086	6.57
25	E	3220	3086	6.57
26	E	1661	1592	0.11
26	E	1661	1592	0.11
27	E	1304	1250	0.94
27	E	1304	1250	0.94
28	E	1155	1107	0.13
28	E	1155	1107	0.13
29	E	1092	1047	10.02
29	E	1092	1047	10.02
30	E	954	914	0.00
30	E	954	914	0.00
31	E	812	778	2.09
31	E	812	778	2.09
32	E	764	732	65.98
32	E	764	732	65.98
33	E	516	495	1.61
33	E	516	495	1.61
34	E	109	105	0.82
34	E	109	105	0.82

Unscaled Zero Point Vibrational Energy (zpe) 30484.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 29216.7 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
0.14109	0.04419	0.04419

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	2.205	0.610
H11	0.000	-2.205	0.610
H12	2.205	0.000	-0.610
H13	-2.205	0.000	-0.610
H14	0.000	1.351	3.116
H15	0.000	-1.351	3.116
H16	1.351	0.000	-3.116
H17	-1.351	0.000	-3.116

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	2.3420	2.3420	2.3420	2.3420	2.2884	2.2884	2.2884	2.2884	3.3966	3.3966	3.3966	3.3966
C2	1.5163		2.3569	2.5336	2.5336	1.3454	2.2956	3.4682	3.4682	1.0830	3.4013	2.9497	2.9497	2.1690	3.3276	4.4478	4.4478
C3	1.5163	2.3569		2.5336	2.5336	2.2956	1.3454	3.4682	3.4682	3.4013	1.0830	2.9497	2.9497	3.3276	2.1690	4.4478	4.4478
C4	1.5163	2.5336	2.5336		2.3569	3.4682	3.4682	1.3454	2.2956	2.9497	2.9497	1.0830	3.4013	4.4478	4.4478	2.1690	3.3276
C5	1.5163	2.5336	2.5336	2.3569		3.4682	3.4682	2.2956	1.3454	2.9497	2.9497	3.4013	1.0830	4.4478	4.4478	3.3276	2.1690
C6	2.3420	1.3454	2.2956	3.4682	3.4682		1.4680	4.5675	4.5675	2.1837	3.3532	3.6657	3.6657	1.0849	2.2679	5.5572	5.5572
C7	2.3420	2.2956	1.3454	3.4682	3.4682	1.4680		4.5675	4.5675	3.3532	2.1837	3.6657	3.6657	2.2679	1.0849	5.5572	5.5572
C8	2.3420	3.4682	3.4682	1.3454	2.2956	4.5675	4.5675		1.4680	3.6657	3.6657	2.1837	3.3532	5.5572	5.5572	1.0849	2.2679
C9	2.3420	3.4682	3.4682	2.2956	1.3454	4.5675	4.5675	1.4680		3.6657	3.6657	3.3532	2.1837	5.5572	5.5572	2.2679	1.0849
H10	2.2884	1.0830	3.4013	2.9497	2.9497	2.1837	3.3532	3.6657	3.6657		4.4110	3.3495	3.3495	2.6475	4.3506	4.5363	4.5363
H11	2.2884	3.4013	1.0830	2.9497	2.9497	3.3532	2.1837	3.6657	3.6657	4.4110		3.3495	3.3495	4.3506	2.6475	4.5363	4.5363
H12	2.2884	2.9497	2.9497	1.0830	3.4013	3.6657	3.6657	2.1837	3.3532	3.3495	3.3495		4.4110	4.5363	4.5363	2.6475	4.3506
H13	2.2884	2.9497	2.9497	3.4013	1.0830	3.6657	3.6657	3.3532	2.1837	3.3495	3.3495	4.4110		4.5363	4.5363	4.3506	2.6475
H14	3.3966	2.1690	3.3276	4.4478	4.4478	1.0849	2.2679	5.5572	5.5572	2.6475	4.3506	4.5363	4.5363		2.7020	6.5189	6.5189
H15	3.3966	3.3276	2.1690	4.4478	4.4478	2.2679	1.0849	5.5572	5.5572	4.3506	2.6475	4.5363	4.5363	2.7020		6.5189	6.5189
H16	3.3966	4.4478	4.4478	2.1690	3.3276	5.5572	5.5572	1.0849	2.2679	4.5363	4.5363	2.6475	4.3506	6.5189	6.5189		2.7020
H17	3.3966	4.4478	4.4478	3.3276	2.1690	5.5572	5.5572	2.2679	1.0849	4.5363	4.5363	4.3506	2.6475	6.5189	6.5189	2.7020

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	109.707	C1	C2	H10	122.503
C1	C3	C7	109.707	C1	C3	H11	122.503
C1	C4	C8	109.707	C1	C4	H12	122.503
C1	C5	C9	109.707	C1	C5	H13	122.503
C2	C1	C3	102.007	C2	C1	C4	113.327
C2	C1	C5	113.327	C2	C6	C7	109.290
C2	C6	H14	126.046	C3	C1	C4	113.327
C3	C1	C5	113.327	C3	C7	C6	109.290
C3	C7	H15	126.046	C4	C1	C5	102.007
C4	C8	C9	109.290	C4	C8	H16	126.046
C5	C9	C8	109.290	C5	C9	H17	126.046
C6	C2	H10	127.791	C6	C7	H15	124.664
C7	C3	H11	127.791	C7	C6	H14	124.664
C8	C4	H12	127.791	C8	C9	H17	124.664
C9	C5	H13	127.791	C9	C8	H16	124.664

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.206
2	C	-0.072
3	C	-0.072
4	C	-0.072
5	C	-0.072
6	C	-0.127
7	C	-0.127
8	C	-0.127
9	C	-0.127
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.285	0.000	0.000
y	0.000	-51.285	0.000
z	0.000	0.000	-46.722

Traceless
	x	y	z
x	-2.282	0.000	0.000
y	0.000	-2.282	0.000
z	0.000	0.000	4.564

Polar
3z²-r²	9.127
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	9.501	0.000	0.000
y	0.000	9.501	0.000
z	0.000	0.000	18.235

<r²> (average value of r²) Å²

<r²>	284.993
(<r²>)^1/2	16.882

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)