CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-346.941481
Energy at 298.15K	-346.949498
HF Energy	-345.533682
Nuclear repulsion energy	394.102974

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 MP2=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3089	13.95
2	A'	3233	3066	3.36
3	A'	3232	3066	19.34
4	A'	3219	3053	23.06
5	A'	3207	3042	1.41
6	A'	3201	3036	4.61
7	A'	3073	2915	9.48
8	A'	1662	1577	1.15
9	A'	1636	1552	0.22
10	A'	1594	1512	0.34
11	A'	1504	1427	6.91
12	A'	1490	1414	6.16
13	A'	1471	1395	3.26
14	A'	1446	1371	10.39
15	A'	1375	1305	5.49
16	A'	1320	1253	0.02
17	A'	1262	1197	1.19
18	A'	1240	1176	3.18
19	A'	1190	1129	1.14
20	A'	1175	1115	0.03
21	A'	1133	1074	0.31
22	A'	1085	1030	0.93
23	A'	1043	989	3.02
24	A'	980	930	6.94
25	A'	869	824	2.67
26	A'	846	803	0.86
27	A'	740	702	2.16
28	A'	599	568	1.43
29	A'	540	512	0.17
30	A'	381	362	1.22
31	A"	3118	2958	6.69
32	A"	1139	1081	1.47
33	A"	931	883	2.46
34	A"	906	859	0.53
35	A"	882	837	0.54
36	A"	871	826	0.37
37	A"	834	791	0.11
38	A"	733	695	91.40
39	A"	694	658	6.17
40	A"	525	498	6.35
41	A"	397	376	2.98
42	A"	377	358	2.29
43	A"	345	327	4.39
44	A"	198	188	3.94
45	A"	182	172	0.80

Unscaled Zero Point Vibrational Energy (zpe) 30565.6 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 28994.5 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 MP2=FULL/6-311G**

A	B	C
0.12583	0.05265	0.03738

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.285	-0.017	0.000
C2	-1.855	-1.352	0.000
C3	-0.492	-1.664	0.000
C4	-1.358	1.033	0.000
C5	0.000	0.726	0.000
C6	0.434	-0.616	0.000
C7	1.898	-0.623	0.000
C8	2.356	0.651	0.000
C9	1.207	1.627	0.000
H10	-3.349	0.203	0.000
H11	-2.590	-2.151	0.000
H12	-0.162	-2.700	0.000
H13	-1.698	2.066	0.000
H14	2.510	-1.519	0.000
H15	3.398	0.953	0.000
H16	1.230	2.278	0.883
H17	1.230	2.278	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4023	2.4348	1.4006	2.4028	2.7843	4.2270	4.6889	3.8598	1.0862	2.1555	3.4211	2.1642	5.0244	5.7648	4.2896	4.2896
C2	1.4023		1.3979	2.4358	2.7850	2.4038	3.8231	4.6627	4.2715	2.1565	1.0862	2.1637	3.4212	4.3674	5.7355	4.8444	4.8444
C3	2.4348	1.3979		2.8331	2.4405	1.3986	2.6076	3.6707	3.7040	3.4129	2.1538	1.0869	3.9204	3.0052	4.6881	4.3918	4.3918
C4	1.4006	2.4358	2.8331		1.3925	2.4357	3.6534	3.7338	2.6333	2.1563	3.4139	3.9200	1.0873	4.6339	4.7566	3.0046	3.0046
C5	2.4028	2.7850	2.4405	1.3925		1.4108	2.3287	2.3571	1.5062	3.3891	3.8712	3.4299	2.1630	3.3672	3.4052	2.1683	2.1683
C6	2.7843	2.4038	1.3986	2.4357	1.4108		1.4644	2.3024	2.3727	3.8704	3.3913	2.1673	3.4264	2.2634	3.3533	3.1292	3.1292
C7	4.2270	3.8231	2.6076	3.6534	2.3287	1.4644		1.3538	2.3533	5.3116	4.7417	2.9261	4.4902	1.0849	2.1747	3.1052	3.1052
C8	4.6889	4.6627	3.6707	3.7338	2.3571	2.3024	1.3538		1.5070	5.7221	5.6849	4.1922	4.2936	2.1759	1.0844	2.1669	2.1669
C9	3.8598	4.2715	3.7040	2.6333	1.5062	2.3727	2.3533	1.5070		4.7730	5.3564	4.5385	2.9381	3.4048	2.2919	1.0978	1.0978
H10	1.0862	2.1565	3.4129	2.1563	3.3891	3.8704	5.3116	5.7221	4.7730		2.4733	4.3107	2.4887	6.1061	6.7877	5.1034	5.1034
H11	2.1555	1.0862	2.1538	3.4139	3.8712	3.3913	4.7417	5.6849	5.3564	2.4733		2.4892	4.3102	5.1389	6.7444	5.9151	5.9151
H12	3.4211	2.1637	1.0869	3.9200	3.4299	2.1673	2.9261	4.1922	4.5385	4.3107	2.4892		5.0072	2.9213	5.1005	5.2441	5.2441
H13	2.1642	3.4212	3.9204	1.0873	2.1630	3.4264	4.4902	4.2936	2.9381	2.4887	4.3102	5.0072		5.5277	5.2158	3.0652	3.0652
H14	5.0244	4.3674	3.0052	4.6339	3.3672	2.2634	1.0849	2.1759	3.4048	6.1061	5.1389	2.9213	5.5277		2.6263	4.1033	4.1033
H15	5.7648	5.7355	4.6881	4.7566	3.4052	3.3533	2.1747	1.0844	2.2919	6.7877	6.7444	5.1005	5.2158	2.6263		2.6903	2.6903
H16	4.2896	4.8444	4.3918	3.0046	2.1683	3.1292	3.1052	2.1669	1.0978	5.1034	5.9151	5.2441	3.0652	4.1033	2.6903		1.7667
H17	4.2896	4.8444	4.3918	3.0046	2.1683	3.1292	3.1052	2.1669	1.0978	5.1034	5.9151	5.2441	3.0652	4.1033	2.6903	1.7667

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.802	C1	C2	H11	119.490
C1	C4	C5	118.692	C1	C4	H13	120.366
C2	C1	C4	120.693	C2	C1	H10	119.586
C2	C3	C6	118.541	C2	C3	H12	120.586
C3	C2	H11	119.708	C3	C6	C5	120.616
C3	C6	C7	131.221	C4	C1	H10	119.720
C4	C5	C6	120.655	C4	C5	C9	130.531
C5	C4	H13	120.942	C5	C6	C7	108.163
C5	C9	C8	102.935	C5	C9	H16	111.790
C5	C9	H17	111.790	C6	C3	H12	120.873
C6	C5	C9	108.814	C6	C7	C8	109.509
C6	C7	H14	124.536	C7	C8	C9	110.579
C7	C8	H15	125.881	C8	C7	H14	125.955
C8	C9	H16	111.621	C8	C9	H17	111.621
C9	C8	H15	123.540	H16	C9	H17	107.162

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)