CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-347.646274
Energy at 298.15K	-347.654623
HF Energy	-347.646274
Nuclear repulsion energy	394.209924

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3121	17.28
2	A'	3144	3096	8.71
3	A'	3139	3091	26.65
4	A'	3126	3079	35.67
5	A'	3115	3068	4.00
6	A'	3109	3061	5.69
7	A'	2969	2923	18.14
8	A'	1608	1584	2.15
9	A'	1591	1566	0.29
10	A'	1558	1534	1.54
11	A'	1460	1438	4.14
12	A'	1455	1432	4.81
13	A'	1400	1378	14.36
14	A'	1374	1353	0.58
15	A'	1328	1307	3.24
16	A'	1289	1269	0.52
17	A'	1221	1203	3.42
18	A'	1205	1187	2.09
19	A'	1164	1147	1.35
20	A'	1154	1137	0.03
21	A'	1110	1093	0.57
22	A'	1066	1050	1.37
23	A'	1022	1007	4.54
24	A'	939	924	10.96
25	A'	863	850	3.42
26	A'	832	820	1.26
27	A'	737	725	1.56
28	A'	597	588	1.42
29	A'	536	528	0.10
30	A'	382	376	1.39
31	A"	2992	2946	8.14
32	A"	1122	1105	1.63
33	A"	965	951	0.02
34	A"	937	923	0.36
35	A"	929	914	2.53
36	A"	911	897	5.27
37	A"	847	834	0.06
38	A"	764	752	45.13
39	A"	714	703	31.28
40	A"	686	676	13.58
41	A"	551	543	5.15
42	A"	414	408	8.36
43	A"	386	381	3.02
44	A"	204	201	3.32
45	A"	185	182	1.02

Unscaled Zero Point Vibrational Energy (zpe) 30133.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 29672.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.12604	0.05264	0.03739

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.285	-0.011	0.000
C2	-1.860	-1.344	0.000
C3	-0.499	-1.660	0.000
C4	-1.353	1.035	0.000
C5	0.000	0.727	0.000
C6	0.432	-0.619	0.000
C7	1.895	-0.628	0.000
C8	2.360	0.640	0.000
C9	1.215	1.623	0.000
H10	-3.347	0.214	0.000
H11	-2.598	-2.141	0.000
H12	-0.173	-2.697	0.000
H13	-1.690	2.069	0.000
H14	2.499	-1.529	0.000
H15	3.402	0.938	0.000
H16	1.241	2.283	0.878
H17	1.241	2.283	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3989	2.4310	1.4012	2.4013	2.7841	4.2248	4.6901	3.8625	1.0860	2.1526	3.4165	2.1631	5.0193	5.7652	4.2972	4.2972
C2	1.3989		1.3973	2.4325	2.7838	2.4039	3.8221	4.6627	4.2729	2.1538	1.0862	2.1623	3.4167	4.3633	5.7351	4.8520	4.8520
C3	2.4310	1.3973		2.8276	2.4392	1.3968	2.6065	3.6691	3.7038	3.4097	2.1535	1.0866	3.9147	3.0013	4.6867	4.3989	4.3989
C4	1.4012	2.4325	2.8276		1.3875	2.4335	3.6487	3.7338	2.6341	2.1570	3.4113	3.9141	1.0871	4.6275	4.7556	3.0094	3.0094
C5	2.4013	2.7838	2.4392	1.3875		1.4139	2.3295	2.3615	1.5094	3.3866	3.8699	3.4287	2.1578	3.3670	3.4082	2.1753	2.1753
C6	2.7841	2.4039	1.3968	2.4335	1.4139		1.4626	2.3022	2.3749	3.8701	3.3908	2.1644	3.4245	2.2587	3.3530	3.1383	3.1383
C7	4.2248	3.8221	2.6065	3.6487	2.3295	1.4626		1.3504	2.3518	5.3091	4.7405	2.9251	4.4860	1.0848	2.1734	3.1106	3.1106
C8	4.6901	4.6627	3.6691	3.7338	2.3615	2.3022	1.3504		1.5096	5.7231	5.6843	4.1892	4.2949	2.1727	1.0837	2.1739	2.1739
C9	3.8625	4.2729	3.7038	2.6341	1.5094	2.3749	2.3518	1.5096		4.7749	5.3578	4.5377	2.9390	3.4036	2.2918	1.0991	1.0991
H10	1.0860	2.1538	3.4097	2.1570	3.3866	3.8701	5.3091	5.7231	4.7749		2.4709	4.3066	2.4873	6.1010	6.7878	5.1094	5.1094
H11	2.1526	1.0862	2.1535	3.4113	3.8699	3.3908	4.7405	5.6843	5.3578	2.4709		2.4877	4.3062	5.1342	6.7435	5.9229	5.9229
H12	3.4165	2.1623	1.0866	3.9141	3.4287	2.1644	2.9251	4.1892	4.5377	4.3066	2.4877		5.0012	2.9171	5.0983	5.2511	5.2511
H13	2.1631	3.4167	3.9147	1.0871	2.1578	3.4245	4.4860	4.2949	2.9390	2.4873	4.3062	5.0012		5.5222	5.2160	3.0674	3.0674
H14	5.0193	4.3633	3.0013	4.6275	3.3670	2.2587	1.0848	2.1727	3.4036	6.1010	5.1342	2.9171	5.5222		2.6263	4.1093	4.1093
H15	5.7652	5.7351	4.6867	4.7556	3.4082	3.3530	2.1734	1.0837	2.2918	6.7878	6.7435	5.0983	5.2160	2.6263		2.6928	2.6928
H16	4.2972	4.8520	4.3989	3.0094	2.1753	3.1383	3.1106	2.1739	1.0991	5.1094	5.9229	5.2511	3.0674	4.1093	2.6928		1.7569
H17	4.2972	4.8520	4.3989	3.0094	2.1753	3.1383	3.1106	2.1739	1.0991	5.1094	5.9229	5.2511	3.0674	4.1093	2.6928	1.7569

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.774	C1	C2	H11	119.507
C1	C4	C5	118.875	C1	C4	H13	120.227
C2	C1	C4	120.622	C2	C1	H10	119.633
C2	C3	C6	118.706	C2	C3	H12	120.524
C3	C2	H11	119.719	C3	C6	C5	120.414
C3	C6	C7	131.434	C4	C1	H10	119.745
C4	C5	C6	120.609	C4	C5	C9	130.772
C5	C4	H13	120.898	C5	C6	C7	108.152
C5	C9	C8	102.927	C5	C9	H16	112.055
C5	C9	H17	112.055	C6	C3	H12	120.770
C6	C5	C9	108.619	C6	C7	C8	109.793
C6	C7	H14	124.256	C7	C8	C9	110.510
C7	C8	H15	126.131	C8	C7	H14	125.951
C8	C9	H16	111.924	C8	C9	H17	111.924
C9	C8	H15	123.360	H16	C9	H17	106.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.261
2	C	-0.227
3	C	-0.900
4	C	-0.833
5	C	0.723
6	C	1.015
7	C	-0.901
8	C	-0.427
9	C	-0.224
10	H	0.333
11	H	0.323
12	H	0.237
13	H	0.247
14	H	0.267
15	H	0.380
16	H	0.125
17	H	0.125

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

	x	y	z	Total
	0.464	0.591	0.000	0.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.109	0.561	0.000
y	0.561	-47.468	0.000
z	0.000	0.000	-56.854

Traceless
	x	y	z
x	3.052	0.561	0.000
y	0.561	5.514	0.000
z	0.000	0.000	-8.566

Polar
3z²-r²	-17.132
x²-y²	-1.641
xy	0.561
xz	0.000
yz	0.000

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

	x	y	z
x	21.088	1.775	0.000
y	1.775	17.482	0.000
z	0.000	0.000	9.509

<r²> (average value of r²) Å²

<r²>	294.441
(<r²>)^1/2	17.159

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)