CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-347.537428
Energy at 298.15K	-347.545092
HF Energy	-347.537428
Nuclear repulsion energy	391.855928

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3162	0.00
2	A₁	3127	3132	0.00
3	A₁	1514	1517	0.00
4	A₁	1336	1338	0.00
5	A₁	1057	1058	0.00
6	A₁	974	976	0.00
7	A₁	831	832	0.00
8	A₁	425	426	0.00
9	A₂	909	911	0.00
10	A₂	693	694	0.00
11	A₂	508	509	0.00
12	B₁	916	918	0.00
13	B₁	742	743	0.00
14	B₁	599	600	0.00
15	B₁	212	213	0.00
16	B₂	3154	3159	14.63
17	B₂	3126	3131	24.45
18	B₂	1494	1496	9.17
19	B₂	1333	1336	2.08
20	B₂	1152	1154	6.20
21	B₂	1009	1011	8.82
22	B₂	951	953	19.94
23	B₂	797	799	10.92
24	E	3151	3156	14.48
24	E	3151	3156	14.48
25	E	3114	3119	6.93
25	E	3114	3119	6.93
26	E	1577	1580	0.00
26	E	1577	1580	0.00
27	E	1242	1244	0.82
27	E	1242	1244	0.82
28	E	1090	1092	0.07
28	E	1090	1092	0.07
29	E	1034	1035	10.24
29	E	1034	1035	10.24
30	E	911	913	0.01
30	E	911	913	0.01
31	E	789	791	1.33
31	E	789	791	1.33
32	E	732	733	51.14
32	E	732	733	51.14
33	E	499	500	1.02
33	E	499	500	1.02
34	E	113	114	0.55
34	E	113	114	0.55

Unscaled Zero Point Vibrational Energy (zpe) 29259.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 29306.1 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 BLYP/cc-pVDZ

A	B	C
0.13811	0.04313	0.04313

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

Geometric Data calculated at BLYP/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	1.192	0.967
C3	0.000	-1.192	0.967
C4	1.192	0.000	-0.967
C5	-1.192	0.000	-0.967
C6	0.000	0.740	2.251
C7	0.000	-0.740	2.251
C8	0.740	0.000	-2.251
C9	-0.740	0.000	-2.251
H10	0.000	2.231	0.621
H11	0.000	-2.231	0.621
H12	2.231	0.000	-0.621
H13	-2.231	0.000	-0.621
H14	0.000	1.365	3.154
H15	0.000	-1.365	3.154
H16	1.365	0.000	-3.154
H17	-1.365	0.000	-3.154

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5348	1.5348	1.5348	1.5348	2.3698	2.3698	2.3698	2.3698	2.3163	2.3163	2.3163	2.3163	3.4370	3.4370	3.4370	3.4370
C2	1.5348		2.3832	2.5657	2.5657	1.3608	2.3198	3.5109	3.5109	1.0959	3.4405	2.9871	2.9871	2.1940	3.3643	4.5023	4.5023
C3	1.5348	2.3832		2.5657	2.5657	2.3198	1.3608	3.5109	3.5109	3.4405	1.0959	2.9871	2.9871	3.3643	2.1940	4.5023	4.5023
C4	1.5348	2.5657	2.5657		2.3832	3.5109	3.5109	1.3608	2.3198	2.9871	2.9871	1.0959	3.4405	4.5023	4.5023	2.1940	3.3643
C5	1.5348	2.5657	2.5657	2.3832		3.5109	3.5109	2.3198	1.3608	2.9871	2.9871	3.4405	1.0959	4.5023	4.5023	3.3643	2.1940
C6	2.3698	1.3608	2.3198	3.5109	3.5109		1.4810	4.6224	4.6224	2.2090	3.3896	3.7118	3.7118	1.0980	2.2908	5.6241	5.6241
C7	2.3698	2.3198	1.3608	3.5109	3.5109	1.4810		4.6224	4.6224	3.3896	2.2090	3.7118	3.7118	2.2908	1.0980	5.6241	5.6241
C8	2.3698	3.5109	3.5109	1.3608	2.3198	4.6224	4.6224		1.4810	3.7118	3.7118	2.2090	3.3896	5.6241	5.6241	1.0980	2.2908
C9	2.3698	3.5109	3.5109	2.3198	1.3608	4.6224	4.6224	1.4810		3.7118	3.7118	3.3896	2.2090	5.6241	5.6241	2.2908	1.0980
H10	2.3163	1.0959	3.4405	2.9871	2.9871	2.2090	3.3896	3.7118	3.7118		4.4629	3.3915	3.3915	2.6774	4.3989	4.5931	4.5931
H11	2.3163	3.4405	1.0959	2.9871	2.9871	3.3896	2.2090	3.7118	3.7118	4.4629		3.3915	3.3915	4.3989	2.6774	4.5931	4.5931
H12	2.3163	2.9871	2.9871	1.0959	3.4405	3.7118	3.7118	2.2090	3.3896	3.3915	3.3915		4.4629	4.5931	4.5931	2.6774	4.3989
H13	2.3163	2.9871	2.9871	3.4405	1.0959	3.7118	3.7118	3.3896	2.2090	3.3915	3.3915	4.4629		4.5931	4.5931	4.3989	2.6774
H14	3.4370	2.1940	3.3643	4.5023	4.5023	1.0980	2.2908	5.6241	5.6241	2.6774	4.3989	4.5931	4.5931		2.7295	6.5975	6.5975
H15	3.4370	3.3643	2.1940	4.5023	4.5023	2.2908	1.0980	5.6241	5.6241	4.3989	2.6774	4.5931	4.5931	2.7295		6.5975	6.5975
H16	3.4370	4.5023	4.5023	2.1940	3.3643	5.6241	5.6241	1.0980	2.2908	4.5931	4.5931	2.6774	4.3989	6.5975	6.5975		2.7295
H17	3.4370	4.5023	4.5023	3.3643	2.1940	5.6241	5.6241	2.2908	1.0980	4.5931	4.5931	4.3989	2.6774	6.5975	6.5975	2.7295

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	122.519
C1	C3	C7	109.707	C1	C3	H11	122.519
C1	C4	C8	109.707	C1	C4	H12	122.519
C1	C5	C9	109.707	C1	C5	H13	122.519
C2	C1	C3	101.864	C2	C1	C4	113.404
C2	C1	C5	113.404	C2	C6	C7	109.361
C2	C6	H14	125.992	C3	C1	C4	113.404
C3	C1	C5	113.404	C3	C7	C6	109.361
C3	C7	H15	125.992	C4	C1	C5	101.864
C4	C8	C9	109.361	C4	C8	H16	125.992
C5	C9	C8	109.361	C5	C9	H17	125.992
C6	C2	H10	127.774	C6	C7	H15	124.647
C7	C3	H11	127.774	C7	C6	H14	124.647
C8	C4	H12	127.774	C8	C9	H17	124.647
C9	C5	H13	127.774	C9	C8	H16	124.647

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.075
2	C	0.071
3	C	0.071
4	C	0.071
5	C	0.071
6	C	0.049
7	C	0.049
8	C	0.049
9	C	0.049
10	H	-0.050
11	H	-0.050
12	H	-0.050
13	H	-0.050
14	H	-0.051
15	H	-0.051
16	H	-0.051
17	H	-0.051

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.736	0.000	0.000
y	0.000	-52.736	0.000
z	0.000	0.000	-48.653

Traceless
	x	y	z
x	-2.041	0.000	0.000
y	0.000	-2.041	0.000
z	0.000	0.000	4.082

Polar
3z²-r²	8.164
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	10.524	0.000	0.000
y	0.000	10.524	0.000
z	0.000	0.000	19.699

<r²> (average value of r²) Å²

<r²>	292.116
(<r²>)^1/2	17.091

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

using model chemistry: BLYP/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: BLYP/cc-pVDZ

States and conformations

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