CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-501.228466
Energy at 298.15K
HF Energy	-500.476259
Nuclear repulsion energy	697.805983

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/aug-cc-pVTZ

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

A	B	C
0.07325	0.01968	0.01556

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-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	0.883
C3	0.000	-1.178	0.883
C4	0.000	0.731	-0.447
C5	0.000	-0.731	-0.447
C6	0.000	2.534	1.168
C7	0.000	-2.534	1.168
C8	0.000	3.445	0.114
C9	0.000	-3.445	0.114
C10	0.000	3.001	-1.207
C11	0.000	-3.001	-1.207
C12	0.000	1.642	-1.498
C13	0.000	-1.642	-1.498
H14	0.877	0.000	2.475
H15	-0.877	0.000	2.475
H16	0.000	2.885	2.190
H17	0.000	-2.885	2.190
H18	0.000	4.505	0.322
H19	0.000	-4.505	0.322
H20	0.000	3.722	-2.012
H21	0.000	-3.722	-2.012
H22	0.000	1.304	-2.525
H23	0.000	-1.304	-2.525

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		1.5078	1.5078	2.3863	2.3863	2.6173	2.6173	3.8459	3.8459	4.2659	4.2659	3.7061	3.7061	1.0920	1.0920	2.9085	2.9085	4.7489	4.7489	5.3450	5.3450	4.5405	4.5405
C2	1.5078		2.3560	1.4035	2.3269	1.3851	3.7225	2.3937	4.6863	2.7738	4.6728	2.4262	3.6909	2.1655	2.1655	2.1502	4.2685	3.3739	5.7106	3.8539	5.6913	3.4104	4.2160
C3	1.5078	2.3560		2.3269	1.4035	3.7225	1.3851	4.6863	2.3937	4.6728	2.7738	3.6909	2.4262	2.1655	2.1655	4.2685	2.1502	5.7106	3.3739	5.6913	3.8539	4.2160	3.4104
C4	2.3863	1.4035	2.3269		1.4620	2.4202	3.6422	2.7712	4.2134	2.3939	3.8087	1.3908	2.5951	3.1369	3.1369	3.4055	4.4760	3.8514	5.2920	3.3755	4.7199	2.1552	2.9082
C5	2.3863	2.3269	1.4035	1.4620		3.6422	2.4202	4.2134	2.7712	3.8087	2.3939	2.5951	1.3908	3.1369	3.1369	4.4760	3.4055	5.2920	3.8514	4.7199	3.3755	2.9082	2.1552
C6	2.6173	1.3851	3.7225	2.4202	3.6422		5.0672	1.3930	6.0705	2.4207	6.0227	2.8113	4.9539	2.9826	2.9826	1.0812	5.5146	2.1453	7.0891	3.3944	7.0173	3.8921	5.3256
C7	2.6173	3.7225	1.3851	3.6422	2.4202	5.0672		6.0705	1.3930	6.0227	2.4207	4.9539	2.8113	2.9826	2.9826	5.5146	1.0812	7.0891	2.1453	7.0173	3.3944	5.3256	3.8921
C8	3.8459	2.3937	4.6863	2.7712	4.2134	1.3930	6.0705		6.8896	1.3941	6.5799	2.4189	5.3360	4.2670	4.2670	2.1500	6.6620	1.0802	7.9524	2.1439	7.4755	3.3983	5.4327
C9	3.8459	4.6863	2.3937	4.2134	2.7712	6.0705	1.3930	6.8896		6.5799	1.3941	5.3360	2.4189	4.2670	4.2670	6.6620	2.1500	7.9524	1.0802	7.4755	2.1439	5.4327	3.3983
C10	4.2659	2.7738	4.6728	2.3939	3.8087	2.4207	6.0227	1.3941	6.5799		6.0020	1.3901	4.6518	4.8303	4.8303	3.3995	6.7966	2.1446	7.6600	1.0802	6.7710	2.1486	4.5019
C11	4.2659	4.6728	2.7738	3.8087	2.3939	6.0227	2.4207	6.5799	1.3941	6.0020		4.6518	1.3901	4.8303	4.8303	6.7966	3.3995	7.6600	2.1446	6.7710	1.0802	4.5019	2.1486
C12	3.7061	2.4262	3.6909	1.3908	2.5951	2.8113	4.9539	2.4189	5.3360	1.3901	4.6518		3.2834	4.3872	4.3872	3.8925	5.8395	3.3926	6.4103	2.1427	5.3882	1.0808	3.1193
C13	3.7061	3.6909	2.4262	2.5951	1.3908	4.9539	2.8113	5.3360	2.4189	4.6518	1.3901	3.2834		4.3872	4.3872	5.8395	3.8925	6.4103	3.3926	5.3882	2.1427	3.1193	1.0808
H14	1.0920	2.1655	2.1655	3.1369	3.1369	2.9826	2.9826	4.2670	4.2670	4.8303	4.8303	4.3872	4.3872		1.7548	3.0293	3.0293	5.0694	5.0694	5.8948	5.8948	5.2405	5.2405
H15	1.0920	2.1655	2.1655	3.1369	3.1369	2.9826	2.9826	4.2670	4.2670	4.8303	4.8303	4.3872	4.3872	1.7548		3.0293	3.0293	5.0694	5.0694	5.8948	5.8948	5.2405	5.2405
H16	2.9085	2.1502	4.2685	3.4055	4.4760	1.0812	5.5146	2.1500	6.6620	3.3995	6.7966	3.8925	5.8395	3.0293	3.0293		5.7709	2.4727	7.6229	4.2844	7.8304	4.9733	6.3073
H17	2.9085	4.2685	2.1502	4.4760	3.4055	5.5146	1.0812	6.6620	2.1500	6.7966	3.3995	5.8395	3.8925	3.0293	3.0293	5.7709		7.6229	2.4727	7.8304	4.2844	6.3073	4.9733
H18	4.7489	3.3739	5.7106	3.8514	5.2920	2.1453	7.0891	1.0802	7.9524	2.1446	7.6600	3.3926	6.4103	5.0694	5.0694	2.4727	7.6229		9.0097	2.4612	8.5514	4.2836	6.4686
H19	4.7489	5.7106	3.3739	5.2920	3.8514	7.0891	2.1453	7.9524	1.0802	7.6600	2.1446	6.4103	3.3926	5.0694	5.0694	7.6229	2.4727	9.0097		8.5514	2.4612	6.4686	4.2836
H20	5.3450	3.8539	5.6913	3.3755	4.7199	3.3944	7.0173	2.1439	7.4755	1.0802	6.7710	2.1427	5.3882	5.8948	5.8948	4.2844	7.8304	2.4612	8.5514		7.4440	2.4720	5.0519
H21	5.3450	5.6913	3.8539	4.7199	3.3755	7.0173	3.3944	7.4755	2.1439	6.7710	1.0802	5.3882	2.1427	5.8948	5.8948	7.8304	4.2844	8.5514	2.4612	7.4440		5.0519	2.4720
H22	4.5405	3.4104	4.2160	2.1552	2.9082	3.8921	5.3256	3.3983	5.4327	2.1486	4.5019	1.0808	3.1193	5.2405	5.2405	4.9733	6.3073	4.2836	6.4686	2.4720	5.0519		2.6076
H23	4.5405	4.2160	3.4104	2.9082	2.1552	5.3256	3.8921	5.4327	3.3983	4.5019	2.1486	3.1193	1.0808	5.2405	5.2405	6.3073	4.9733	6.4686	4.2836	5.0519	2.4720	2.6076

picture of Fluorene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	110.051	C1	C2	C6	129.521
C1	C3	C5	110.051	C1	C3	C7	129.521
C2	C1	C3	102.755	C2	C1	H14	111.814
C2	C1	H15	111.814	C2	C4	C5	108.571
C2	C4	C12	120.522	C2	C6	C8	118.998
C2	C6	H16	120.848	C3	C1	H14	111.814
C3	C1	H15	111.814	C3	C5	C4	108.571
C3	C5	C13	120.522	C3	C7	C9	118.998
C3	C7	H17	120.848	C4	C2	C6	120.428
C4	C5	C13	130.907	C4	C12	C10	118.826
C4	C12	H22	120.874	C5	C3	C7	120.428
C5	C4	C12	130.907	C5	C13	C11	118.826
C5	C13	H23	120.874	C6	C8	C10	120.584
C6	C8	H18	119.785	C7	C9	C11	120.584
C7	C9	H19	119.785	C8	C6	H16	120.154
C8	C10	C12	120.642	C8	C10	H20	119.568
C9	C7	H17	120.154	C9	C11	C13	120.642
C9	C11	H21	119.568	C10	C8	H18	119.630
C10	C12	H22	120.300	C11	C9	H19	119.630
C11	C13	H23	120.300	C12	C10	H20	119.790
C13	C11	H21	119.790

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.517
2	C	0.511
3	C	0.511
4	C	0.745
5	C	0.745
6	C	-1.057
7	C	-1.057
8	C	-0.212
9	C	-0.212
10	C	-0.304
11	C	-0.304
12	C	-1.016
13	C	-1.016
14	H	0.178
15	H	0.178
16	H	0.342
17	H	0.342
18	H	0.447
19	H	0.447
20	H	0.402
21	H	0.402
22	H	0.222
23	H	0.222

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	0.545	0.545
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-81.634	0.000	0.000
y	0.000	-70.340	0.001
z	0.000	0.001	-67.614

Traceless
	x	y	z
x	-12.657	0.000	0.000
y	0.000	4.284	0.001
z	0.000	0.001	8.373

Polar
3z²-r²	16.746
x²-y²	-11.294
xy	0.000
xz	0.000
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	654.086
(<r²>)^1/2	25.575

All results from a given calculation for C₁₃H₁₀ (Fluorene)

using model chemistry: B2PLYP=FULLultrafine/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₃H₁₀ (Fluorene)