CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-347.305645
Energy at 298.15K	-347.313855
HF Energy	-347.305645
Nuclear repulsion energy	392.431420

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3116	16.92
2	A'	3144	3092	7.04
3	A'	3137	3085	27.01
4	A'	3124	3073	32.11
5	A'	3113	3062	2.79
6	A'	3107	3055	5.80
7	A'	2966	2917	12.68
8	A'	1623	1596	2.04
9	A'	1609	1582	0.60
10	A'	1574	1548	0.42
11	A'	1465	1441	7.04
12	A'	1462	1438	5.22
13	A'	1412	1389	9.63
14	A'	1393	1370	1.51
15	A'	1335	1313	3.77
16	A'	1286	1265	0.18
17	A'	1227	1206	1.62
18	A'	1208	1188	3.60
19	A'	1160	1141	0.96
20	A'	1153	1134	0.07
21	A'	1110	1092	0.55
22	A'	1061	1044	1.09
23	A'	1028	1011	3.17
24	A'	950	934	9.03
25	A'	849	835	2.67
26	A'	822	809	1.50
27	A'	725	714	2.48
28	A'	585	575	1.55
29	A'	529	520	0.15
30	A'	377	370	1.28
31	A"	2994	2945	8.72
32	A"	1111	1092	1.57
33	A"	938	923	0.25
34	A"	923	908	1.32
35	A"	914	899	1.93
36	A"	890	876	2.27
37	A"	840	826	0.64
38	A"	761	748	41.39
39	A"	711	699	17.23
40	A"	684	672	14.36
41	A"	545	536	3.93
42	A"	413	406	6.17
43	A"	383	377	4.92
44	A"	207	204	3.21
45	A"	192	189	0.30

Unscaled Zero Point Vibrational Energy (zpe) 30103.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 29606.8 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 PBEPBEultrafine/6-31G*

A	B	C
0.12486	0.05221	0.03707

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.294	-0.016	0.000
C2	-1.865	-1.354	0.000
C3	-0.497	-1.669	0.000
C4	-1.361	1.037	0.000
C5	0.000	0.731	0.000
C6	0.436	-0.621	0.000
C7	1.903	-0.627	0.000
C8	2.366	0.649	0.000
C9	1.217	1.631	0.000
H10	-3.366	0.210	0.000
H11	-2.606	-2.160	0.000
H12	-0.167	-2.714	0.000
H13	-1.704	2.078	0.000
H14	2.514	-1.534	0.000
H15	3.415	0.954	0.000
H16	1.244	2.299	0.884
H17	1.244	2.299	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4053	2.4424	1.4074	2.4129	2.7970	4.2412	4.7074	3.8781	1.0950	2.1664	3.4360	2.1760	5.0420	5.7913	4.3201	4.3201
C2	1.4053		1.4037	2.4437	2.7969	2.4148	3.8367	4.6806	4.2899	2.1676	1.0952	2.1753	3.4361	4.3819	5.7620	4.8777	4.8777
C3	2.4424	1.4037		2.8412	2.4510	1.4034	2.6160	3.6836	3.7185	3.4296	2.1657	1.0955	3.9373	3.0134	4.7099	4.4229	4.4229
C4	1.4074	2.4437	2.8412		1.3950	2.4454	3.6634	3.7469	2.6451	2.1692	3.4311	3.9367	1.0961	4.6501	4.7768	3.0266	3.0266
C5	2.4129	2.7969	2.4510	1.3950		1.4205	2.3374	2.3672	1.5134	3.4061	3.8920	3.4488	2.1723	3.3834	3.4224	2.1885	2.1885
C6	2.7970	2.4148	1.4034	2.4454	1.4205		1.4663	2.3100	2.3834	3.8919	3.4095	2.1781	3.4449	2.2691	3.3695	3.1563	3.1563
C7	4.2412	3.8367	2.6160	3.6634	2.3374	1.4663		1.3575	2.3598	5.3345	4.7622	2.9391	4.5084	1.0937	2.1878	3.1270	3.1270
C8	4.7074	4.6806	3.6836	3.7469	2.3672	2.3100	1.3575		1.5115	5.7486	5.7105	4.2100	4.3133	2.1881	1.0927	2.1823	2.1823
C9	3.8781	4.2899	3.7185	2.6451	1.5134	2.3834	2.3598	1.5115		4.7980	5.3837	4.5599	2.9546	3.4204	2.3004	1.1084	1.1084
H10	1.0950	2.1676	3.4296	2.1692	3.4061	3.8919	5.3345	5.7486	4.7980		2.4882	4.3337	2.5011	6.1326	6.8218	5.1383	5.1383
H11	2.1664	1.0952	2.1657	3.4311	3.8920	3.4095	4.7622	5.7105	5.3837	2.4882		2.5015	4.3332	5.1579	6.7787	5.9574	5.9574
H12	3.4360	2.1753	1.0955	3.9367	3.4488	2.1781	2.9391	4.2100	4.5599	4.3337	2.5015		5.0328	2.9286	5.1267	5.2826	5.2826
H13	2.1760	3.4361	3.9373	1.0961	2.1723	3.4449	4.5084	4.3133	2.9546	2.5011	4.3332	5.0328		5.5531	5.2411	3.0856	3.0856
H14	5.0420	4.3819	3.0134	4.6501	3.3834	2.2691	1.0937	2.1881	3.4204	6.1326	5.1579	2.9286	5.5531		2.6461	4.1337	4.1337
H15	5.7913	5.7620	4.7099	4.7768	3.4224	3.3695	2.1878	1.0927	2.3004	6.8218	6.7787	5.1267	5.2411	2.6461		2.7027	2.7027
H16	4.3201	4.8777	4.4229	3.0266	2.1885	3.1563	3.1270	2.1823	1.1084	5.1383	5.9574	5.2826	3.0856	4.1337	2.7027		1.7675
H17	4.3201	4.8777	4.4229	3.0266	2.1885	3.1563	3.1270	2.1823	1.1084	5.1383	5.9574	5.2826	3.0856	4.1337	2.7027	1.7675

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.794	C1	C2	H11	119.570
C1	C4	C5	118.860	C1	C4	H13	120.217
C2	C1	C4	120.639	C2	C1	H10	119.691
C2	C3	C6	118.689	C2	C3	H12	120.511
C3	C2	H11	119.636	C3	C6	C5	120.441
C3	C6	C7	131.440	C4	C1	H10	119.670
C4	C5	C6	120.578	C4	C5	C9	130.813
C5	C4	H13	120.923	C5	C6	C7	108.119
C5	C9	C8	102.991	C5	C9	H16	112.250
C5	C9	H17	112.250	C6	C3	H12	120.800
C6	C5	C9	108.609	C6	C7	C8	109.718
C6	C7	H14	124.198	C7	C8	C9	110.562
C7	C8	H15	126.142	C8	C7	H14	126.084
C8	C9	H16	111.890	C8	C9	H17	111.890
C9	C8	H15	123.295	H16	C9	H17	105.753

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.146
2	C	-0.143
3	C	-0.207
4	C	-0.196
5	C	0.106
6	C	0.123
7	C	-0.143
8	C	-0.150
9	C	-0.424
10	H	0.133
11	H	0.134
12	H	0.133
13	H	0.130
14	H	0.137
15	H	0.141
16	H	0.187
17	H	0.187

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

	x	y	z	Total
	0.428	0.581	0.000	0.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.207	0.651	0.000
y	0.651	-45.997	0.000
z	0.000	0.000	-55.694

Traceless
	x	y	z
x	3.638	0.651	0.000
y	0.651	5.453	0.000
z	0.000	0.000	-9.092

Polar
3z²-r²	-18.183
x²-y²	-1.210
xy	0.651
xz	0.000
yz	0.000

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

	x	y	z
x	18.577	1.717	0.000
y	1.717	15.598	0.000
z	0.000	0.000	5.396

<r²> (average value of r²) Å²

<r²>	295.827
(<r²>)^1/2	17.200

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)