CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-347.107666
Energy at 298.15K	-347.100266
HF Energy	-345.457304
Nuclear repulsion energy	396.209785

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3398	24.91
2	A'	3372	3372	29.97
3	A'	3371	3371	12.57
4	A'	3357	3357	42.86
5	A'	3344	3344	4.72
6	A'	3336	3336	3.73
7	A'	3189	3189	28.73
8	A'	1819	1819	3.42
9	A'	1799	1799	0.50
10	A'	1765	1765	0.28
11	A'	1629	1629	16.60
12	A'	1617	1617	8.31
13	A'	1589	1589	1.94
14	A'	1498	1498	3.53
15	A'	1448	1448	0.13
16	A'	1372	1372	1.20
17	A'	1348	1348	1.65
18	A'	1308	1308	0.73
19	A'	1272	1272	1.78
20	A'	1223	1223	0.49
21	A'	1218	1218	0.96
22	A'	1172	1172	0.74
23	A'	1115	1115	2.98
24	A'	1016	1016	8.65
25	A'	928	928	2.58
26	A'	894	894	2.16
27	A'	788	788	3.03
28	A'	643	643	1.45
29	A'	575	575	0.17
30	A'	410	410	1.19
31	A"	3219	3219	22.86
32	A"	1264	1264	1.89
33	A"	1092	1092	0.09
34	A"	1077	1077	0.07
35	A"	1057	1057	1.76
36	A"	1037	1037	7.90
37	A"	969	969	0.07
38	A"	862	862	64.54
39	A"	805	805	11.70
40	A"	775	775	13.54
41	A"	607	607	4.36
42	A"	467	467	7.13
43	A"	429	429	2.75
44	A"	229	229	2.82
45	A"	211	211	0.74

Unscaled Zero Point Vibrational Energy (zpe) 32956.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32956.4 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 CBS-Q

A	B	C
0.12511	0.05240	0.03719

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	0.000	0.000
C2	-1.857	-1.322	0.000
C3	-0.507	-1.641	0.000
C4	-1.341	1.032	0.000
C5	0.000	0.719	0.000
C6	0.418	-0.613	0.000
C7	1.888	-0.632	0.000
C8	2.350	0.612	0.000
C9	1.218	1.610	0.000
H10	-3.323	0.229	0.000
H11	-2.591	-2.109	0.000
H12	-0.189	-2.670	0.000
H13	-1.670	2.058	0.000
H14	2.485	-1.526	0.000
H15	3.386	0.897	0.000
H16	1.253	2.261	0.873
H17	1.253	2.261	-0.873

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3856	2.4099	1.3896	2.3822	2.7579	4.2074	4.6619	3.8431	1.0764	2.1333	3.3861	2.1440	4.9949	5.7281	4.2773	4.2773
C2	1.3856		1.3872	2.4101	2.7590	2.3822	3.8082	4.6301	4.2488	2.1344	1.0766	2.1443	3.3852	4.3460	5.6930	4.8240	4.8240
C3	2.4099	1.3872		2.8005	2.4136	1.3824	2.5990	3.6382	3.6804	3.3807	2.1364	1.0770	3.8779	2.9934	4.6470	4.3688	4.3688
C4	1.3896	2.4101	2.8005		1.3770	2.4082	3.6328	3.7151	2.6236	2.1389	3.3810	3.8775	1.0775	4.6023	4.7290	3.0001	3.0001
C5	2.3822	2.7590	2.4136	1.3770		1.3959	2.3217	2.3528	1.5096	3.3590	3.8355	3.3944	2.1410	3.3488	3.3909	2.1707	2.1707
C6	2.7579	2.3822	1.3824	2.4082	1.3959		1.4709	2.2881	2.3630	3.8343	3.3601	2.1449	3.3905	2.2598	3.3305	3.1181	3.1181
C7	4.2074	3.8082	2.5990	3.6328	2.3217	1.4709		1.3263	2.3398	5.2821	4.7168	2.9108	4.4610	1.0752	2.1400	3.0881	3.0881
C8	4.6619	4.6301	3.6382	3.7151	2.3528	2.2881	1.3263		1.5095	5.6864	5.6409	4.1498	4.2730	2.1422	1.0744	2.1654	2.1654
C9	3.8431	4.2488	3.6804	2.6236	1.5096	2.3630	2.3398	1.5095		4.7469	5.3239	4.5059	2.9232	3.3825	2.2822	1.0900	1.0900
H10	1.0764	2.1344	3.3807	2.1389	3.3590	3.8343	5.2821	5.6864	4.7469		2.4499	4.2691	2.4654	6.0672	6.7425	5.0826	5.0826
H11	2.1333	1.0766	2.1364	3.3810	3.8355	3.3601	4.7168	5.6409	5.3239	2.4499		2.4664	4.2678	5.1090	6.6905	5.8855	5.8855
H12	3.3861	2.1443	1.0770	3.8775	3.3944	2.1449	2.9108	4.1498	4.5059	4.2691	2.4664		4.9550	2.9083	5.0506	5.2118	5.2118
H13	2.1440	3.3852	3.8779	1.0775	2.1410	3.3905	4.4610	4.2730	2.9232	2.4654	4.2678	4.9550		5.4875	5.1882	3.0577	3.0577
H14	4.9949	4.3460	2.9934	4.6023	3.3488	2.2598	1.0752	2.1422	3.3825	6.0672	5.1090	2.9083	5.4875		2.5855	4.0776	4.0776
H15	5.7281	5.6930	4.6470	4.7290	3.3909	3.3305	2.1400	1.0744	2.2822	6.7425	6.6905	5.0506	5.1882	2.5855		2.6788	2.6788
H16	4.2773	4.8240	4.3688	3.0001	2.1707	3.1181	3.0881	2.1654	1.0900	5.0826	5.8855	5.2118	3.0577	4.0776	2.6788		1.7470
H17	4.2773	4.8240	4.3688	3.0001	2.1707	3.1181	3.0881	2.1654	1.0900	5.0826	5.8855	5.2118	3.0577	4.0776	2.6788	1.7470

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.711	C1	C2	H11	119.572
C1	C4	C5	118.873	C1	C4	H13	120.164
C2	C1	C4	120.556	C2	C1	H10	119.682
C2	C3	C6	118.661	C2	C3	H12	120.430
C3	C2	H11	119.718	C3	C6	C5	120.630
C3	C6	C7	131.234	C4	C1	H10	119.762
C4	C5	C6	120.569	C4	C5	C9	130.655
C5	C4	H13	120.964	C5	C6	C7	108.136
C5	C9	C8	102.398	C5	C9	H16	112.225
C5	C9	H17	112.225	C6	C3	H12	120.909
C6	C5	C9	108.776	C6	C7	C8	109.658
C6	C7	H14	124.399	C7	C8	C9	111.033
C7	C8	H15	125.774	C8	C7	H14	125.943
C8	C9	H16	111.803	C8	C9	H17	111.803
C9	C8	H15	123.193	H16	C9	H17	106.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₉H₈ (Indene)