CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-347.847421
Energy at 298.15K	-347.855927
HF Energy	-347.847421
Nuclear repulsion energy	394.684585

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3106	16.56
2	A'	3189	3083	6.34
3	A'	3186	3080	25.45
4	A'	3173	3068	31.91
5	A'	3162	3057	2.89
6	A'	3156	3051	5.16
7	A'	3014	2914	15.19
8	A'	1651	1596	2.15
9	A'	1636	1582	0.35
10	A'	1602	1549	0.78
11	A'	1492	1443	6.51
12	A'	1489	1440	8.59
13	A'	1437	1389	12.75
14	A'	1391	1344	2.02
15	A'	1345	1300	2.27
16	A'	1315	1271	0.60
17	A'	1249	1208	3.38
18	A'	1227	1187	1.69
19	A'	1186	1147	1.30
20	A'	1177	1138	0.04
21	A'	1133	1095	0.49
22	A'	1089	1053	1.49
23	A'	1042	1008	3.99
24	A'	956	924	10.58
25	A'	873	844	2.92
26	A'	845	817	1.59
27	A'	745	720	2.23
28	A'	605	585	1.53
29	A'	542	524	0.13
30	A'	388	375	1.39
31	A"	3036	2935	11.55
32	A"	1149	1110	1.65
33	A"	988	956	0.04
34	A"	965	933	0.53
35	A"	954	923	1.46
36	A"	935	904	5.30
37	A"	871	842	0.14
38	A"	784	758	52.92
39	A"	734	710	25.60
40	A"	708	684	13.25
41	A"	564	545	5.08
42	A"	428	413	9.83
43	A"	397	384	3.46
44	A"	212	205	3.53
45	A"	194	188	1.00

Unscaled Zero Point Vibrational Energy (zpe) 30713.5 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 29693.8 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 B3LYP/6-311G**

A	B	C
0.12647	0.05272	0.03746

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.283	-0.010	0.000
C2	-1.860	-1.340	0.000
C3	-0.501	-1.656	0.000
C4	-1.352	1.034	0.000
C5	0.000	0.726	0.000
C6	0.429	-0.617	0.000
C7	1.894	-0.628	0.000
C8	2.358	0.634	0.000
C9	1.216	1.622	0.000
H10	-3.343	0.216	0.000
H11	-2.596	-2.136	0.000
H12	-0.177	-2.692	0.000
H13	-1.689	2.066	0.000
H14	2.498	-1.527	0.000
H15	3.399	0.929	0.000
H16	1.246	2.280	0.878
H17	1.246	2.280	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3961	2.4264	1.3986	2.3983	2.7789	4.2227	4.6852	3.8606	1.0843	2.1491	3.4100	2.1586	5.0159	5.7588	4.2967	4.2967
C2	1.3961		1.3952	2.4278	2.7795	2.3998	3.8210	4.6567	4.2700	2.1501	1.0844	2.1583	3.4100	4.3617	5.7274	4.8493	4.8493
C3	2.4264	1.3952		2.8218	2.4342	1.3942	2.6066	3.6630	3.7006	3.4038	2.1498	1.0848	3.9071	3.0016	4.6791	4.3947	4.3947
C4	1.3986	2.4278	2.8218		1.3863	2.4284	3.6468	3.7312	2.6343	2.1530	3.4054	3.9066	1.0854	4.6238	4.7518	3.0114	3.0114
C5	2.3983	2.7795	2.4342	1.3863		1.4099	2.3285	2.3599	1.5107	3.3819	3.8639	3.4222	2.1558	3.3639	3.4051	2.1765	2.1765
C6	2.7789	2.3998	1.3942	2.4284	1.4099		1.4656	2.2994	2.3736	3.8631	3.3849	2.1611	3.4181	2.2604	3.3487	3.1354	3.1354
C7	4.2227	3.8210	2.6066	3.6468	2.3285	1.4656		1.3443	2.3498	5.3053	4.7372	2.9241	4.4828	1.0829	2.1654	3.1059	3.1059
C8	4.6852	4.6567	3.6630	3.7312	2.3599	2.2994	1.3443		1.5100	5.7166	5.6761	4.1817	4.2928	2.1654	1.0820	2.1719	2.1719
C9	3.8606	4.2700	3.7006	2.6343	1.5107	2.3736	2.3498	1.5100		4.7712	5.3530	4.5330	2.9388	3.3998	2.2900	1.0975	1.0975
H10	1.0843	2.1501	3.4038	2.1530	3.3819	3.8631	5.3053	5.7166	4.7712		2.4675	4.2989	2.4815	6.0959	6.7799	5.1076	5.1076
H11	2.1491	1.0844	2.1498	3.4054	3.8639	3.3849	4.7372	5.6761	5.3530	2.4675		2.4825	4.2983	5.1308	6.7335	5.9185	5.9185
H12	3.4100	2.1583	1.0848	3.9066	3.4222	2.1611	2.9241	4.1817	4.5330	4.2989	2.4825		4.9919	2.9177	5.0893	5.2451	5.2451
H13	2.1586	3.4100	3.9071	1.0854	2.1558	3.4181	4.4828	4.2928	2.9388	2.4815	4.2983	4.9919		5.5171	5.2132	3.0705	3.0705
H14	5.0159	4.3617	3.0016	4.6238	3.3639	2.2604	1.0829	2.1654	3.3998	6.0959	5.1308	2.9177	5.5171		2.6164	4.1025	4.1025
H15	5.7588	5.7274	4.6791	4.7518	3.4051	3.3487	2.1654	1.0820	2.2900	6.7799	6.7335	5.0893	5.2132	2.6164		2.6890	2.6890
H16	4.2967	4.8493	4.3947	3.0114	2.1765	3.1354	3.1059	2.1719	1.0975	5.1076	5.9185	5.2451	3.0705	4.1025	2.6890		1.7559
H17	4.2967	4.8493	4.3947	3.0114	2.1765	3.1354	3.1059	2.1719	1.0975	5.1076	5.9185	5.2451	3.0705	4.1025	2.6890	1.7559

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.748	C1	C2	H11	119.554
C1	C4	C5	118.891	C1	C4	H13	120.160
C2	C1	C4	120.618	C2	C1	H10	119.657
C2	C3	C6	118.712	C2	C3	H12	120.464
C3	C2	H11	119.698	C3	C6	C5	120.475
C3	C6	C7	131.400	C4	C1	H10	119.724
C4	C5	C6	120.555	C4	C5	C9	130.773
C5	C4	H13	120.948	C5	C6	C7	108.125
C5	C9	C8	102.753	C5	C9	H16	112.160
C5	C9	H17	112.160	C6	C3	H12	120.825
C6	C5	C9	108.672	C6	C7	C8	109.758
C6	C7	H14	124.297	C7	C8	C9	110.692
C7	C8	H15	126.025	C8	C7	H14	125.944
C8	C9	H16	111.835	C8	C9	H17	111.835
C9	C8	H15	123.283	H16	C9	H17	106.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.096
2	C	-0.094
3	C	-0.063
4	C	-0.069
5	C	-0.119
6	C	-0.026
7	C	-0.053
8	C	-0.148
9	C	-0.133
10	H	0.090
11	H	0.091
12	H	0.082
13	H	0.080
14	H	0.084
15	H	0.097
16	H	0.138
17	H	0.138

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

	x	y	z	Total
	0.437	0.545	0.000	0.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.205	0.565	0.000
y	0.565	-46.969	0.000
z	0.000	0.000	-57.022

Traceless
	x	y	z
x	3.791	0.565	0.000
y	0.565	5.645	0.000
z	0.000	0.000	-9.435

Polar
3z²-r²	-18.870
x²-y²	-1.236
xy	0.565
xz	0.000
yz	0.000

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

	x	y	z
x	18.688	1.682	0.000
y	1.682	15.920	0.000
z	0.000	0.000	6.553

<r²> (average value of r²) Å²

<r²>	293.650
(<r²>)^1/2	17.136

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/6-311G**

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: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)