CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-347.297885
Energy at 298.15K	-347.305838
HF Energy	-347.297885
Nuclear repulsion energy	396.397514

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3142	0.00
2	A₁	3240	3115	0.00
3	A₁	1610	1548	0.00
4	A₁	1389	1336	0.00
5	A₁	1088	1046	0.00
6	A₁	1022	983	0.00
7	A₁	874	840	0.00
8	A₁	444	427	0.00
9	A₂	953	916	0.00
10	A₂	727	699	0.00
11	A₂	527	506	0.00
12	B₁	959	922	0.00
13	B₁	778	748	0.00
14	B₁	622	598	0.00
15	B₁	220	212	0.00
16	B₂	3266	3140	12.01
17	B₂	3239	3114	8.72
18	B₂	1592	1531	9.90
19	B₂	1396	1343	0.72
20	B₂	1216	1169	8.36
21	B₂	1050	1010	8.08
22	B₂	998	959	24.36
23	B₂	828	796	8.37
24	E	3261	3136	6.59
24	E	3261	3136	6.59
25	E	3228	3103	5.03
25	E	3228	3103	5.03
26	E	1666	1602	0.05
26	E	1666	1602	0.05
27	E	1289	1239	0.65
27	E	1289	1239	0.65
28	E	1152	1108	0.76
28	E	1152	1108	0.76
29	E	1083	1041	11.12
29	E	1083	1041	11.12
30	E	958	921	0.00
30	E	958	921	0.00
31	E	813	782	2.84
31	E	813	782	2.84
32	E	762	733	66.67
32	E	762	733	66.67
33	E	519	499	1.83
33	E	519	499	1.83
34	E	109	105	0.78
34	E	109	105	0.78

Unscaled Zero Point Vibrational Energy (zpe) 30491.9 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 29317.9 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 PBE1PBE/cc-pVDZ

A	B	C
0.14103	0.04425	0.04425

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.177	0.951
C3	0.000	-1.177	0.951
C4	1.177	0.000	-0.951
C5	-1.177	0.000	-0.951
C6	0.000	0.734	2.223
C7	0.000	-0.734	2.223
C8	0.734	0.000	-2.223
C9	-0.734	0.000	-2.223
H10	0.000	2.211	0.606
H11	0.000	-2.211	0.606
H12	2.211	0.000	-0.606
H13	-2.211	0.000	-0.606
H14	0.000	1.357	3.118
H15	0.000	-1.357	3.118
H16	1.357	0.000	-3.118
H17	-1.357	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		1.5135	1.5135	1.5135	1.5135	2.3407	2.3407	2.3407	2.3407	2.2921	2.2921	2.2921	2.2921	3.4005	3.4005	3.4005	3.4005
C2	1.5135		2.3548	2.5280	2.5280	1.3466	2.2958	3.4637	3.4637	1.0893	3.4055	2.9491	2.9491	2.1745	3.3344	4.4480	4.4480
C3	1.5135	2.3548		2.5280	2.5280	2.2958	1.3466	3.4637	3.4637	3.4055	1.0893	2.9491	2.9491	3.3344	2.1745	4.4480	4.4480
C4	1.5135	2.5280	2.5280		2.3548	3.4637	3.4637	1.3466	2.2958	2.9491	2.9491	1.0893	3.4055	4.4480	4.4480	2.1745	3.3344
C5	1.5135	2.5280	2.5280	2.3548		3.4637	3.4637	2.2958	1.3466	2.9491	2.9491	3.4055	1.0893	4.4480	4.4480	3.3344	2.1745
C6	2.3407	1.3466	2.2958	3.4637	3.4637		1.4682	4.5647	4.5647	2.1894	3.3593	3.6641	3.6641	1.0908	2.2746	5.5590	5.5590
C7	2.3407	2.2958	1.3466	3.4637	3.4637	1.4682		4.5647	4.5647	3.3593	2.1894	3.6641	3.6641	2.2746	1.0908	5.5590	5.5590
C8	2.3407	3.4637	3.4637	1.3466	2.2958	4.5647	4.5647		1.4682	3.6641	3.6641	2.1894	3.3593	5.5590	5.5590	1.0908	2.2746
C9	2.3407	3.4637	3.4637	2.2958	1.3466	4.5647	4.5647	1.4682		3.6641	3.6641	3.3593	2.1894	5.5590	5.5590	2.2746	1.0908
H10	2.2921	1.0893	3.4055	2.9491	2.9491	2.1894	3.3593	3.6641	3.6641		4.4212	3.3529	3.3529	2.6533	4.3632	4.5383	4.5383
H11	2.2921	3.4055	1.0893	2.9491	2.9491	3.3593	2.1894	3.6641	3.6641	4.4212		3.3529	3.3529	4.3632	2.6533	4.5383	4.5383
H12	2.2921	2.9491	2.9491	1.0893	3.4055	3.6641	3.6641	2.1894	3.3593	3.3529	3.3529		4.4212	4.5383	4.5383	2.6533	4.3632
H13	2.2921	2.9491	2.9491	3.4055	1.0893	3.6641	3.6641	3.3593	2.1894	3.3529	3.3529	4.4212		4.5383	4.5383	4.3632	2.6533
H14	3.4005	2.1745	3.3344	4.4480	4.4480	1.0908	2.2746	5.5590	5.5590	2.6533	4.3632	4.5383	4.5383		2.7137	6.5247	6.5247
H15	3.4005	3.3344	2.1745	4.4480	4.4480	2.2746	1.0908	5.5590	5.5590	4.3632	2.6533	4.5383	4.5383	2.7137		6.5247	6.5247
H16	3.4005	4.4480	4.4480	2.1745	3.3344	5.5590	5.5590	1.0908	2.2746	4.5383	4.5383	2.6533	4.3632	6.5247	6.5247		2.7137
H17	3.4005	4.4480	4.4480	3.3344	2.1745	5.5590	5.5590	2.2746	1.0908	4.5383	4.5383	4.3632	2.6533	6.5247	6.5247	2.7137

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	109.708	C1	C2	H10	122.600
C1	C3	C7	109.708	C1	C3	H11	122.600
C1	C4	C8	109.708	C1	C4	H12	122.600
C1	C5	C9	109.708	C1	C5	H13	122.600
C2	C1	C3	102.142	C2	C1	C4	113.255
C2	C1	C5	113.255	C2	C6	C7	109.221
C2	C6	H14	125.966	C3	C1	C4	113.255
C3	C1	C5	113.255	C3	C7	C6	109.221
C3	C7	H15	125.966	C4	C1	C5	102.142
C4	C8	C9	109.221	C4	C8	H16	125.966
C5	C9	C8	109.221	C5	C9	H17	125.966
C6	C2	H10	127.692	C6	C7	H15	124.813
C7	C3	H11	127.692	C7	C6	H14	124.813
C8	C4	H12	127.692	C8	C9	H17	124.813
C9	C5	H13	127.692	C9	C8	H16	124.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.246
2	C	0.055
3	C	0.055
4	C	0.055
5	C	0.055
6	C	-0.005
7	C	-0.005
8	C	-0.005
9	C	-0.005
10	H	0.007
11	H	0.007
12	H	0.007
13	H	0.007
14	H	0.005
15	H	0.005
16	H	0.005
17	H	0.005

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.199	0.000	0.000
y	0.000	-52.199	0.000
z	0.000	0.000	-47.325

Traceless
	x	y	z
x	-2.437	0.000	0.000
y	0.000	-2.437	0.000
z	0.000	0.000	4.874

Polar
3z²-r²	9.749
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	10.073	0.000	0.000
y	0.000	10.073	0.000
z	0.000	0.000	18.766

<r²> (average value of r²) Å²

<r²>	285.325
(<r²>)^1/2	16.892

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

using model chemistry: PBE1PBE/cc-pVDZ

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: PBE1PBE/cc-pVDZ

States and conformations

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