CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-347.419673
Energy at 298.15K	-347.427963
HF Energy	-347.419673
Nuclear repulsion energy	393.920549

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3127	13.41
2	A'	3125	3103	5.90
3	A'	3121	3099	21.58
4	A'	3108	3086	27.59
5	A'	3097	3075	2.40
6	A'	3090	3069	5.60
7	A'	2954	2934	11.18
8	A'	1606	1595	1.91
9	A'	1590	1579	0.59
10	A'	1556	1545	0.86
11	A'	1450	1440	4.99
12	A'	1447	1437	7.45
13	A'	1380	1371	8.21
14	A'	1368	1359	8.01
15	A'	1321	1312	5.36
16	A'	1276	1267	0.20
17	A'	1217	1208	2.36
18	A'	1196	1187	3.85
19	A'	1154	1146	0.74
20	A'	1142	1134	0.00
21	A'	1101	1094	0.67
22	A'	1056	1049	1.43
23	A'	1020	1013	4.28
24	A'	942	936	11.09
25	A'	851	846	3.13
26	A'	824	819	1.52
27	A'	726	721	2.14
28	A'	586	582	1.46
29	A'	528	525	0.12
30	A'	378	375	1.38
31	A"	2978	2957	5.36
32	A"	1102	1094	1.73
33	A"	950	943	0.03
34	A"	923	917	1.13
35	A"	918	912	1.40
36	A"	898	892	5.03
37	A"	839	834	0.08
38	A"	759	754	42.37
39	A"	709	704	29.10
40	A"	684	679	11.26
41	A"	548	544	4.62
42	A"	411	408	8.11
43	A"	384	381	3.66
44	A"	205	204	3.30
45	A"	189	187	0.77

Unscaled Zero Point Vibrational Energy (zpe) 29926.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 29719.7 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 PBEPBE/cc-pVTZ

A	B	C
0.12585	0.05260	0.03735

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	-0.015	0.000
C2	-1.858	-1.348	0.000
C3	-0.496	-1.663	0.000
C4	-1.356	1.033	0.000
C5	0.000	0.728	0.000
C6	0.434	-0.619	0.000
C7	1.896	-0.625	0.000
C8	2.358	0.646	0.000
C9	1.212	1.625	0.000
H10	-3.353	0.209	0.000
H11	-2.598	-2.150	0.000
H12	-0.168	-2.704	0.000
H13	-1.698	2.070	0.000
H14	2.507	-1.527	0.000
H15	3.403	0.949	0.000
H16	1.238	2.290	0.881
H17	1.238	2.290	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3996	2.4325	1.4016	2.4032	2.7859	4.2261	4.6899	3.8628	1.0908	2.1573	3.4223	2.1669	5.0257	5.7697	4.3018	4.3018
C2	1.3996		1.3980	2.4337	2.7857	2.4054	3.8234	4.6634	4.2733	2.1584	1.0910	2.1666	3.4221	4.3692	5.7406	4.8575	4.8575
C3	2.4325	1.3980		2.8298	2.4413	1.3982	2.6079	3.6706	3.7047	3.4155	2.1576	1.0915	3.9218	3.0066	4.6929	4.4051	4.4051
C4	1.4016	2.4337	2.8298		1.3896	2.4358	3.6502	3.7332	2.6347	2.1609	3.4169	3.9213	1.0920	4.6343	4.7593	3.0136	3.0136
C5	2.4032	2.7857	2.4413	1.3896		1.4147	2.3292	2.3589	1.5079	3.3929	3.8766	3.4356	2.1645	3.3718	3.4102	2.1792	2.1792
C6	2.7859	2.4054	1.3982	2.4358	1.4147		1.4622	2.3020	2.3745	3.8766	3.3967	2.1702	3.4318	2.2633	3.3573	3.1435	3.1435
C7	4.2261	3.8234	2.6079	3.6502	2.3292	1.4622		1.3519	2.3512	5.3152	4.7460	2.9300	4.4923	1.0895	2.1786	3.1148	3.1148
C8	4.6899	4.6634	3.6706	3.7332	2.3589	2.3020	1.3519		1.5066	5.7272	5.6897	4.1953	4.2980	2.1779	1.0885	2.1747	2.1747
C9	3.8628	4.2733	3.7047	2.6347	1.5079	2.3745	2.3512	1.5066		4.7794	5.3629	4.5432	2.9435	3.4073	2.2929	1.1038	1.1038
H10	1.0908	2.1584	3.4155	2.1609	3.3929	3.8766	5.3152	5.7272	4.7794		2.4766	4.3160	2.4910	6.1121	6.7964	5.1171	5.1171
H11	2.1573	1.0910	2.1576	3.4169	3.8766	3.3967	4.7460	5.6897	5.3629	2.4766		2.4922	4.3151	5.1433	6.7537	5.9330	5.9330
H12	3.4223	2.1666	1.0915	3.9213	3.4356	2.1702	2.9300	4.1953	4.5432	4.3160	2.4922		5.0133	2.9232	5.1084	5.2620	5.2620
H13	2.1669	3.4221	3.9218	1.0920	2.1645	3.4318	4.4923	4.2980	2.9435	2.4910	4.3151	5.0133		5.5337	5.2225	3.0730	3.0730
H14	5.0257	4.3692	3.0066	4.6343	3.3718	2.2633	1.0895	2.1779	3.4073	6.1121	5.1433	2.9232	5.5337		2.6325	4.1171	4.1171
H15	5.7697	5.7406	4.6929	4.7593	3.4102	3.3573	2.1786	1.0885	2.2929	6.7964	6.7537	5.1084	5.2225	2.6325		2.6943	2.6943
H16	4.3018	4.8575	4.4051	3.0136	2.1792	3.1435	3.1148	2.1747	1.1038	5.1171	5.9330	5.2620	3.0730	4.1171	2.6943		1.7614
H17	4.3018	4.8575	4.4051	3.0136	2.1792	3.1435	3.1148	2.1747	1.1038	5.1171	5.9330	5.2620	3.0730	4.1171	2.6943	1.7614

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.799	C1	C2	H11	119.517
C1	C4	C5	118.859	C1	C4	H13	120.172
C2	C1	C4	120.646	C2	C1	H10	119.643
C2	C3	C6	118.688	C2	C3	H12	120.498
C3	C2	H11	119.684	C3	C6	C5	120.422
C3	C6	C7	131.474	C4	C1	H10	119.710
C4	C5	C6	120.586	C4	C5	C9	130.780
C5	C4	H13	120.969	C5	C6	C7	108.104
C5	C9	C8	102.986	C5	C9	H16	112.184
C5	C9	H17	112.184	C6	C3	H12	120.814
C6	C5	C9	108.634	C6	C7	C8	109.715
C6	C7	H14	124.351	C7	C8	C9	110.561
C7	C8	H15	126.095	C8	C7	H14	125.934
C8	C9	H16	111.908	C8	C9	H17	111.908
C9	C8	H15	123.344	H16	C9	H17	105.849

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.105
2	C	-0.107
3	C	-0.144
4	C	-0.139
5	C	0.082
6	C	0.079
7	C	-0.148
8	C	-0.138
9	C	-0.129
10	H	0.095
11	H	0.096
12	H	0.087
13	H	0.085
14	H	0.094
15	H	0.104
16	H	0.095
17	H	0.095

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

	x	y	z	Total
	0.457	0.602	0.000	0.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.539	0.623	0.000
y	0.623	-47.074	0.000
z	0.000	0.000	-56.709

Traceless
	x	y	z
x	3.352	0.623	0.000
y	0.623	5.551	0.000
z	0.000	0.000	-8.903

Polar
3z²-r²	-17.806
x²-y²	-1.465
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	20.142	1.751	0.000
y	1.751	16.850	0.000
z	0.000	0.000	7.646

<r²> (average value of r²) Å²

<r²>	294.562
(<r²>)^1/2	17.163

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBE/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 C9H8 (Indene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)