CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-501.203353
Energy at 298.15K
HF Energy	-500.472507
Nuclear repulsion energy	697.991577

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 B2PLYP=FULLultrafine/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.07330	0.01969	0.01557

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.824
C2	0.000	1.178	0.882
C3	0.000	-1.178	0.882
C4	0.000	0.731	-0.448
C5	0.000	-0.731	-0.448
C6	0.000	2.532	1.168
C7	0.000	-2.532	1.168
C8	0.000	3.444	0.115
C9	0.000	-3.444	0.115
C10	0.000	3.001	-1.206
C11	0.000	-3.001	-1.206
C12	0.000	1.642	-1.498
C13	0.000	-1.642	-1.498
H14	0.877	0.000	2.474
H15	-0.877	0.000	2.474
H16	0.000	2.883	2.190
H17	0.000	-2.883	2.190
H18	0.000	4.503	0.323
H19	0.000	-4.503	0.323
H20	0.000	3.722	-2.010
H21	0.000	-3.722	-2.010
H22	0.000	1.305	-2.524
H23	0.000	-1.305	-2.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5080	1.5080	2.3866	2.3866	2.6160	2.6160	3.8448	3.8448	4.2647	4.2647	3.7055	3.7055	1.0914	1.0914	2.9058	2.9058	4.7470	4.7470	5.3431	5.3431	4.5399	4.5399
C2	1.5080		2.3552	1.4030	2.3262	1.3846	3.7210	2.3928	4.6850	2.7722	4.6713	2.4248	3.6898	2.1656	2.1656	2.1489	4.2657	3.3724	5.7085	3.8516	5.6890	3.4087	4.2152
C3	1.5080	2.3552		2.3262	1.4030	3.7210	1.3846	4.6850	2.3928	4.6713	2.7722	3.6898	2.4248	2.1656	2.1656	4.2657	2.1489	5.7085	3.3724	5.6890	3.8516	4.2152	3.4087
C4	2.3866	1.4030	2.3262		1.4617	2.4200	3.6414	2.7712	4.2129	2.3934	3.8081	1.3902	2.5948	3.1370	3.1370	3.4043	4.4739	3.8505	5.2907	3.3740	4.7184	2.1543	2.9081
C5	2.3866	2.3262	1.4030	1.4617		3.6414	2.4200	4.2129	2.7712	3.8081	2.3934	2.5948	1.3902	3.1370	3.1370	4.4739	3.4043	5.2907	3.8505	4.7184	3.3740	2.9081	2.1543
C6	2.6160	1.3846	3.7210	2.4200	3.6414		5.0648	1.3927	6.0686	2.4198	6.0212	2.8104	4.9530	2.9812	2.9812	1.0805	5.5106	2.1445	7.0863	3.3930	7.0150	3.8906	5.3254
C7	2.6160	3.7210	1.3846	3.6414	2.4200	5.0648		6.0686	1.3927	6.0212	2.4198	4.9530	2.8104	2.9812	2.9812	5.5106	1.0805	7.0863	2.1445	7.0150	3.3930	5.3254	3.8906
C8	3.8448	2.3928	4.6850	2.7712	4.2129	1.3927	6.0686		6.8884	1.3937	6.5792	2.4185	5.3360	4.2656	4.2656	2.1496	6.6584	1.0794	7.9503	2.1431	7.4742	3.3972	5.4337
C9	3.8448	4.6850	2.3928	4.2129	2.7712	6.0686	1.3927	6.8884		6.5792	1.3937	5.3360	2.4185	4.2656	4.2656	6.6584	2.1496	7.9503	1.0794	7.4742	2.1431	5.4337	3.3972
C10	4.2647	2.7722	4.6713	2.3934	3.8081	2.4198	6.0212	1.3937	6.5792		6.0020	1.3898	4.6522	4.8289	4.8289	3.3983	6.7935	2.1437	7.6586	1.0794	6.7704	2.1476	4.5036
C11	4.2647	4.6713	2.7722	3.8081	2.3934	6.0212	2.4198	6.5792	1.3937	6.0020		4.6522	1.3898	4.8289	4.8289	6.7935	3.3983	7.6586	2.1437	6.7704	1.0794	4.5036	2.1476
C12	3.7055	2.4248	3.6898	1.3902	2.5948	2.8104	4.9530	2.4185	5.3360	1.3898	4.6522		3.2842	4.3864	4.3864	3.8909	5.8373	3.3915	6.4096	2.1416	5.3881	1.0802	3.1211
C13	3.7055	3.6898	2.4248	2.5948	1.3902	4.9530	2.8104	5.3360	2.4185	4.6522	1.3898	3.2842		4.3864	4.3864	5.8373	3.8909	6.4096	3.3915	5.3881	2.1416	3.1211	1.0802
H14	1.0914	2.1656	2.1656	3.1370	3.1370	2.9812	2.9812	4.2656	4.2656	4.8289	4.8289	4.3864	4.3864		1.7533	3.0263	3.0263	5.0672	5.0672	5.8927	5.8927	5.2398	5.2398
H15	1.0914	2.1656	2.1656	3.1370	3.1370	2.9812	2.9812	4.2656	4.2656	4.8289	4.8289	4.3864	4.3864	1.7533		3.0263	3.0263	5.0672	5.0672	5.8927	5.8927	5.2398	5.2398
H16	2.9058	2.1489	4.2657	3.4043	4.4739	1.0805	5.5106	2.1496	6.6584	3.3983	6.7935	3.8909	5.8373	3.0263	3.0263		5.7652	2.4724	7.6183	4.2829	7.8265	4.9711	6.3059
H17	2.9058	4.2657	2.1489	4.4739	3.4043	5.5106	1.0805	6.6584	2.1496	6.7935	3.3983	5.8373	3.8909	3.0263	3.0263	5.7652		7.6183	2.4724	7.8265	4.2829	6.3059	4.9711
H18	4.7470	3.3724	5.7085	3.8505	5.2907	2.1445	7.0863	1.0794	7.9503	2.1437	7.6586	3.3915	6.4096	5.0672	5.0672	2.4724	7.6183		9.0068	2.4604	8.5494	4.2818	6.4691
H19	4.7470	5.7085	3.3724	5.2907	3.8505	7.0863	2.1445	7.9503	1.0794	7.6586	2.1437	6.4096	3.3915	5.0672	5.0672	7.6183	2.4724	9.0068		8.5494	2.4604	6.4691	4.2818
H20	5.3431	3.8516	5.6890	3.3740	4.7184	3.3930	7.0150	2.1431	7.4742	1.0794	6.7704	2.1416	5.3881	5.8927	5.8927	4.2829	7.8265	2.4604	8.5494		7.4431	2.4703	5.0532
H21	5.3431	5.6890	3.8516	4.7184	3.3740	7.0150	3.3930	7.4742	2.1431	6.7704	1.0794	5.3881	2.1416	5.8927	5.8927	7.8265	4.2829	8.5494	2.4604	7.4431		5.0532	2.4703
H22	4.5399	3.4087	4.2152	2.1543	2.9081	3.8906	5.3254	3.3972	5.4337	2.1476	4.5036	1.0802	3.1211	5.2398	5.2398	4.9711	6.3059	4.2818	6.4691	2.4703	5.0532		2.6108
H23	4.5399	4.2152	3.4087	2.9081	2.1543	5.3254	3.8906	5.4337	3.3972	4.5036	2.1476	3.1211	1.0802	5.2398	5.2398	6.3059	4.9711	6.4691	4.2818	5.0532	2.4703	2.6108

picture of Fluorene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.087	C1	C2	C6	129.432
C1	C3	C5	110.087	C1	C3	C7	129.432
C2	C1	C3	102.690	C2	C1	H14	111.842
C2	C1	H15	111.842	C2	C4	C5	108.568
C2	C4	C12	120.475	C2	C6	C8	118.985
C2	C6	H16	120.825	C3	C1	H14	111.842
C3	C1	H15	111.842	C3	C5	C4	108.568
C3	C5	C13	120.475	C3	C7	C9	118.985
C3	C7	H17	120.825	C4	C2	C6	120.481
C4	C5	C13	130.957	C4	C12	C10	118.844
C4	C12	H22	120.882	C5	C3	C7	120.481
C5	C4	C12	130.957	C5	C13	C11	118.844
C5	C13	H23	120.882	C6	C8	C10	120.558
C6	C8	H18	119.797	C7	C9	C11	120.558
C7	C9	H19	119.797	C8	C6	H16	120.190
C8	C10	C12	120.657	C8	C10	H20	119.578
C9	C7	H17	120.190	C9	C11	C13	120.657
C9	C11	H21	119.578	C10	C8	H18	119.645
C10	C12	H22	120.274	C11	C9	H19	119.645
C11	C13	H23	120.274	C12	C10	H20	119.765
C13	C11	H21	119.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	C	0.062
3	C	0.062
4	C	0.007
5	C	0.007
6	C	-0.140
7	C	-0.140
8	C	-0.135
9	C	-0.135
10	C	-0.149
11	C	-0.149
12	C	-0.110
13	C	-0.110
14	H	0.119
15	H	0.119
16	H	0.118
17	H	0.118
18	H	0.124
19	H	0.124
20	H	0.125
21	H	0.125
22	H	0.114
23	H	0.114

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.511	0.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-81.114	0.000	0.000
y	0.000	-69.440	0.000
z	0.000	0.000	-67.119

Traceless
	x	y	z
x	-12.835	0.000	0.000
y	0.000	4.677	0.000
z	0.000	0.000	8.158

Polar
3z²-r²	16.316
x²-y²	-11.674
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	9.953	0.000	0.000
y	0.000	31.673	0.000
z	0.000	0.000	22.088

<r²> (average value of r²) Å²

<r²>	653.408
(<r²>)^1/2	25.562

All results from a given calculation for C₁₃H₁₀ (Fluorene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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 C13H10 (Fluorene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₁₃H₁₀ (Fluorene)