CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-347.398301
Energy at 298.15K
HF Energy	-347.398301
Nuclear repulsion energy	394.964168

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 HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**

A	B	C
0.12652	0.05286	0.03754

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	-0.016	0.000
C2	-1.853	-1.346	0.000
C3	-0.493	-1.659	0.000
C4	-1.353	1.030	0.000
C5	0.000	0.725	0.000
C6	0.432	-0.616	0.000
C7	1.894	-0.622	0.000
C8	2.351	0.645	0.000
C9	1.208	1.622	0.000
H10	-3.344	0.206	0.000
H11	-2.589	-2.145	0.000
H12	-0.166	-2.695	0.000
H13	-1.693	2.063	0.000
H14	2.503	-1.520	0.000
H15	3.392	0.947	0.000
H16	1.233	2.281	0.879
H17	1.233	2.281	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3966	2.4270	1.3984	2.3979	2.7783	4.2179	4.6781	3.8535	1.0862	2.1512	3.4126	2.1605	5.0141	5.7537	4.2891	4.2891
C2	1.3966		1.3951	2.4283	2.7790	2.3992	3.8161	4.6515	4.2633	2.1521	1.0864	2.1602	3.4126	4.3596	5.7244	4.8427	4.8427
C3	2.4270	1.3951		2.8228	2.4342	1.3942	2.6024	3.6601	3.6952	3.4061	2.1512	1.0868	3.9101	2.9997	4.6782	4.3900	4.3900
C4	1.3984	2.4283	2.8228		1.3869	2.4284	3.6429	3.7235	2.6279	2.1543	3.4075	3.9096	1.0873	4.6228	4.7457	3.0043	3.0043
C5	2.3979	2.7790	2.4342	1.3869		1.4091	2.3240	2.3520	1.5041	3.3835	3.8653	3.4238	2.1580	3.3622	3.3993	2.1712	2.1712
C6	2.7783	2.3992	1.3942	2.4284	1.4091		1.4614	2.2958	2.3683	3.8644	3.3861	2.1630	3.4198	2.2593	3.3471	3.1314	3.1314
C7	4.2179	3.8161	2.6024	3.6429	2.3240	1.4614		1.3472	2.3465	5.3024	4.7342	2.9218	4.4806	1.0848	2.1695	3.1039	3.1039
C8	4.6781	4.6515	3.6601	3.7235	2.3520	2.2958	1.3472		1.5035	5.7111	5.6732	4.1818	4.2853	2.1702	1.0842	2.1669	2.1669
C9	3.8535	4.2633	3.6952	2.6279	1.5041	2.3683	2.3465	1.5035		4.7661	5.3482	4.5297	2.9343	3.3981	2.2864	1.0989	1.0989
H10	1.0862	2.1521	3.4061	2.1543	3.3835	3.8644	5.3024	5.7111	4.7661		2.4699	4.3030	2.4838	6.0961	6.7762	5.1014	5.1014
H11	2.1512	1.0864	2.1512	3.4075	3.8653	3.3861	4.7342	5.6732	5.3482	2.4699		2.4846	4.3024	5.1301	6.7329	5.9137	5.9137
H12	3.4126	2.1602	1.0868	3.9096	3.4238	2.1630	2.9218	4.1818	4.5297	4.3030	2.4846		4.9968	2.9160	5.0911	5.2426	5.2426
H13	2.1605	3.4126	3.9101	1.0873	2.1580	3.4198	4.4806	4.2853	2.9343	2.4838	4.3024	4.9968		5.5176	5.2064	3.0638	3.0638
H14	5.0141	4.3596	2.9997	4.6228	3.3622	2.2593	1.0848	2.1702	3.3981	6.0961	5.1301	2.9160	5.5176		2.6219	4.1020	4.1020
H15	5.7537	5.7244	4.6782	4.7457	3.3993	3.3471	2.1695	1.0842	2.2864	6.7762	6.7329	5.0911	5.2064	2.6219		2.6853	2.6853
H16	4.2891	4.8427	4.3900	3.0043	2.1712	3.1314	3.1039	2.1669	1.0989	5.1014	5.9137	5.2426	3.0638	4.1020	2.6853		1.7584
H17	4.2891	4.8427	4.3900	3.0043	2.1712	3.1314	3.1039	2.1669	1.0989	5.1014	5.9137	5.2426	3.0638	4.1020	2.6853	1.7584

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.765	C1	C2	H11	119.555
C1	C4	C5	118.839	C1	C4	H13	120.203
C2	C1	C4	120.634	C2	C1	H10	119.654
C2	C3	C6	118.658	C2	C3	H12	120.498
C3	C2	H11	119.680	C3	C6	C5	120.526
C3	C6	C7	131.368	C4	C1	H10	119.712
C4	C5	C6	120.579	C4	C5	C9	130.692
C5	C4	H13	120.958	C5	C6	C7	108.105
C5	C9	C8	102.895	C5	C9	H16	112.108
C5	C9	H17	112.108	C6	C3	H12	120.844
C6	C5	C9	108.729	C6	C7	C8	109.590
C6	C7	H14	124.410	C7	C8	C9	110.680
C7	C8	H15	125.982	C8	C7	H14	126.000
C8	C9	H16	111.803	C8	C9	H17	111.803
C9	C8	H15	123.338	H16	C9	H17	106.271

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	-0.122
3	C	0.178
4	C	-0.237
5	C	-0.198
6	C	0.261
7	C	-0.674
8	C	0.188
9	C	-0.659
10	H	0.151
11	H	0.152
12	H	0.155
13	H	0.154
14	H	0.158
15	H	0.157
16	H	0.194
17	H	0.194

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

	x	y	z	Total
	0.449	0.630	0.000	0.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.204	0.623	0.000
y	0.623	-46.521	0.000
z	0.000	0.000	-57.614

Traceless
	x	y	z
x	3.864	0.623	0.000
y	0.623	6.388	0.000
z	0.000	0.000	-10.252

Polar
3z²-r²	-20.503
x²-y²	-1.683
xy	0.623
xz	0.000
yz	0.000

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

	x	y	z
x	19.487	1.742	0.000
y	1.742	16.542	0.000
z	0.000	0.000	8.675

<r²> (average value of r²) Å²

<r²>	293.191
(<r²>)^1/2	17.123

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HSEh1PBE/6-31+G**

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 (Indene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)