CCCBDB calculation results Page

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

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-347.413273
Energy at 298.15K	-347.421490
HF Energy	-347.413273
Nuclear repulsion energy	393.552728

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3119	11.45
2	A'	3132	3096	4.93
3	A'	3125	3090	18.72
4	A'	3113	3078	24.32
5	A'	3102	3067	2.18
6	A'	3096	3061	5.24
7	A'	2959	2926	10.76
8	A'	1605	1587	2.00
9	A'	1589	1571	0.48
10	A'	1555	1538	1.14
11	A'	1450	1434	4.93
12	A'	1447	1430	7.57
13	A'	1382	1367	12.11
14	A'	1370	1355	5.13
15	A'	1320	1306	5.50
16	A'	1277	1263	0.14
17	A'	1216	1203	2.33
18	A'	1197	1183	3.91
19	A'	1155	1142	0.88
20	A'	1147	1134	0.03
21	A'	1104	1091	0.77
22	A'	1058	1046	1.76
23	A'	1020	1009	5.12
24	A'	943	932	11.70
25	A'	852	843	3.18
26	A'	825	816	1.54
27	A'	728	719	2.23
28	A'	588	582	1.69
29	A'	530	524	0.13
30	A'	379	375	1.51
31	A"	2986	2952	4.73
32	A"	1101	1089	1.64
33	A"	920	910	1.59
34	A"	912	902	0.52
35	A"	906	895	2.59
36	A"	877	867	2.99
37	A"	831	822	0.35
38	A"	748	739	61.06
39	A"	697	689	13.03
40	A"	673	666	20.00
41	A"	532	526	4.83
42	A"	402	398	8.33
43	A"	378	374	3.93
44	A"	203	201	3.86
45	A"	186	184	0.85

Unscaled Zero Point Vibrational Energy (zpe) 29884.9 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 29550.1 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/TZVP

A	B	C
0.12560	0.05250	0.03728

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.288	-0.014	0.000
C2	-1.861	-1.348	0.000
C3	-0.497	-1.664	0.000
C4	-1.356	1.036	0.000
C5	0.000	0.729	0.000
C6	0.434	-0.620	0.000
C7	1.898	-0.627	0.000
C8	2.360	0.645	0.000
C9	1.214	1.625	0.000
H10	-3.356	0.211	0.000
H11	-2.601	-2.150	0.000
H12	-0.170	-2.706	0.000
H13	-1.698	2.074	0.000
H14	2.508	-1.530	0.000
H15	3.407	0.948	0.000
H16	1.241	2.289	0.882
H17	1.241	2.289	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4010	2.4348	1.4029	2.4050	2.7887	4.2301	4.6945	3.8663	1.0918	2.1594	3.4255	2.1691	5.0300	5.7752	4.3050	4.3050
C2	1.4010		1.3993	2.4362	2.7880	2.4076	3.8268	4.6677	4.2769	2.1605	1.0920	2.1685	3.4255	4.3725	5.7459	4.8606	4.8606
C3	2.4348	1.3993		2.8327	2.4435	1.3994	2.6099	3.6738	3.7076	3.4188	2.1595	1.0924	3.9257	3.0086	4.6972	4.4075	4.4075
C4	1.4029	2.4362	2.8327		1.3906	2.4385	3.6541	3.7372	2.6372	2.1629	3.4203	3.9252	1.0930	4.6388	4.7641	3.0160	3.0160
C5	2.4050	2.7880	2.4435	1.3906		1.4164	2.3321	2.3619	1.5093	3.3957	3.8799	3.4388	2.1664	3.3755	3.4140	2.1804	2.1804
C6	2.7887	2.4076	1.3994	2.4385	1.4164		1.4634	2.3041	2.3764	3.8804	3.3997	2.1722	3.4354	2.2650	3.3605	3.1448	3.1448
C7	4.2301	3.8268	2.6099	3.6541	2.3321	1.4634		1.3533	2.3535	5.3202	4.7500	2.9323	4.4970	1.0904	2.1811	3.1165	3.1165
C8	4.6945	4.6677	3.6738	3.7372	2.3619	2.3041	1.3533		1.5083	5.7329	5.6949	4.1990	4.3027	2.1803	1.0895	2.1760	2.1760
C9	3.8663	4.2769	3.7076	2.6372	1.5093	2.3764	2.3535	1.5083		4.7839	5.3675	4.5470	2.9466	3.4105	2.2951	1.1047	1.1047
H10	1.0918	2.1605	3.4188	2.1629	3.3957	3.8804	5.3202	5.7329	4.7839		2.4791	4.3200	2.4935	6.1175	6.8030	5.1214	5.1214
H11	2.1594	1.0920	2.1595	3.4203	3.8799	3.3997	4.7500	5.6949	5.3675	2.4791		2.4941	4.3194	5.1471	6.7599	5.9371	5.9371
H12	3.4255	2.1685	1.0924	3.9252	3.4388	2.1722	2.9323	4.1990	4.5470	4.3200	2.4941		5.0182	2.9249	5.1132	5.2650	5.2650
H13	2.1691	3.4255	3.9257	1.0930	2.1664	3.4354	4.4970	4.3027	2.9466	2.4935	4.3194	5.0182		5.5392	5.2278	3.0763	3.0763
H14	5.0300	4.3725	3.0086	4.6388	3.3755	2.2650	1.0904	2.1803	3.4105	6.1175	5.1471	2.9249	5.5392		2.6360	4.1197	4.1197
H15	5.7752	5.7459	4.6972	4.7641	3.4140	3.3605	2.1811	1.0895	2.2951	6.8030	6.7599	5.1132	5.2278	2.6360		2.6962	2.6962
H16	4.3050	4.8606	4.4075	3.0160	2.1804	3.1448	3.1165	2.1760	1.1047	5.1214	5.9371	5.2650	3.0763	4.1197	2.6962		1.7650
H17	4.3050	4.8606	4.4075	3.0160	2.1804	3.1448	3.1165	2.1760	1.1047	5.1214	5.9371	5.2650	3.0763	4.1197	2.6962	1.7650

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.803	C1	C2	H11	119.523
C1	C4	C5	118.841	C1	C4	H13	120.183
C2	C1	C4	120.652	C2	C1	H10	119.644
C2	C3	C6	118.693	C2	C3	H12	120.488
C3	C2	H11	119.674	C3	C6	C5	120.399
C3	C6	C7	131.461	C4	C1	H10	119.705
C4	C5	C6	120.613	C4	C5	C9	130.800
C5	C4	H13	120.977	C5	C6	C7	108.139
C5	C9	C8	103.020	C5	C9	H16	112.124
C5	C9	H17	112.124	C6	C3	H12	120.819
C6	C5	C9	108.587	C6	C7	C8	109.711
C6	C7	H14	124.329	C7	C8	C9	110.543
C7	C8	H15	126.129	C8	C7	H14	125.960
C8	C9	H16	111.844	C8	C9	H17	111.844
C9	C8	H15	123.329	H16	C9	H17	106.048

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.100
3	C	-0.117
4	C	-0.097
5	C	-0.033
6	C	0.042
7	C	-0.097
8	C	-0.173
9	C	-0.213
10	H	0.095
11	H	0.096
12	H	0.092
13	H	0.086
14	H	0.097
15	H	0.112
16	H	0.147
17	H	0.147

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

	x	y	z	Total
	0.443	0.629	0.000	0.769
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.501	0.640	0.000
y	0.640	-46.971	0.000
z	0.000	0.000	-57.320

Traceless
	x	y	z
x	3.645	0.640	0.000
y	0.640	5.940	0.000
z	0.000	0.000	-9.584

Polar
3z²-r²	-19.168
x²-y²	-1.530
xy	0.640
xz	0.000
yz	0.000

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

	x	y	z
x	20.092	1.756	0.000
y	1.756	16.895	0.000
z	0.000	0.000	8.275

<r²> (average value of r²) Å²

<r²>	295.139
(<r²>)^1/2	17.180

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBE/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)