CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-54.574477
Energy at 298.15K	-54.582575
HF Energy	-53.873137
Nuclear repulsion energy	191.011647

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3100	34.09
2	A'	3186	3079	45.99
3	A'	3174	3067	6.71
4	A'	3168	3061	55.68
5	A'	3153	3046	8.66
6	A'	3136	3030	0.14
7	A'	3034	2932	27.12
8	A'	1624	1570	0.60
9	A'	1591	1538	0.13
10	A'	1546	1494	1.01
11	A'	1481	1431	5.85
12	A'	1471	1421	12.69
13	A'	1458	1409	5.65
14	A'	1413	1365	1.94
15	A'	1356	1310	4.09
16	A'	1315	1271	0.20
17	A'	1254	1212	3.29
18	A'	1233	1191	0.38
19	A'	1186	1146	1.56
20	A'	1181	1141	0.08
21	A'	1129	1091	0.55
22	A'	1078	1042	2.14
23	A'	1012	978	3.70
24	A'	948	916	8.68
25	A'	852	823	2.45
26	A'	829	801	1.18
27	A'	721	697	1.61
28	A'	584	564	1.41
29	A'	527	510	0.27
30	A'	373	360	1.21
31	A"	3098	2994	27.47
32	A"	1136	1097	2.89
33	A"	974	942	0.37
34	A"	894	864	2.07
35	A"	887	857	7.06
36	A"	876	846	0.03
37	A"	838	810	1.37
38	A"	744	719	152.09
39	A"	698	675	20.47
40	A"	559	540	0.08
41	A"	505	488	13.35
42	A"	402	389	9.32
43	A"	377	364	2.26
44	A"	204	197	4.23
45	A"	185	179	1.34

Unscaled Zero Point Vibrational Energy (zpe) 30298.3 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 29277.3 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/CEP-31G

A	B	C
0.11834	0.04978	0.03528

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.352	-0.021	0.000
C2	-1.907	-1.397	0.000
C3	-0.501	-1.718	0.000
C4	-1.399	1.066	0.000
C5	0.000	0.750	0.000
C6	0.447	-0.636	0.000
C7	1.954	-0.644	0.000
C8	2.424	0.675	0.000
C9	1.238	1.684	0.000
H10	-3.431	0.200	0.000
H11	-2.652	-2.208	0.000
H12	-0.165	-2.766	0.000
H13	-1.747	2.110	0.000
H14	2.573	-1.551	0.000
H15	3.479	0.981	0.000
H16	1.262	2.341	0.899
H17	1.262	2.341	-0.899

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4463	2.5122	1.4456	2.4754	2.8663	4.3509	4.8266	3.9744	1.1014	2.2074	3.5103	2.2153	5.1577	5.9166	4.4099	4.4099
C2	1.4463		1.4425	2.5143	2.8710	2.4739	3.9331	4.8004	4.4021	2.2080	1.1013	2.2156	3.5104	4.4826	5.8870	4.9816	4.9816
C3	2.5122	1.4425		2.9256	2.5183	1.4390	2.6792	3.7787	3.8207	3.5031	2.2062	1.1003	4.0261	3.0784	4.8086	4.5157	4.5157
C4	1.4456	2.5143	2.9256		1.4344	2.5106	3.7635	3.8429	2.7083	2.2089	3.5051	4.0259	1.1005	4.7565	4.8785	3.0843	3.0843
C5	2.4754	2.8710	2.5183	1.4344		1.4556	2.3998	2.4250	1.5508	3.4751	3.9722	3.5198	2.2138	3.4515	3.4863	2.2208	2.2208
C6	2.8663	2.4739	1.4390	2.5106	1.4556		1.5066	2.3715	2.4506	3.9676	3.4749	2.2169	3.5143	2.3146	3.4357	3.2142	3.2142
C7	4.3509	3.9331	2.6792	3.7635	2.3998	1.5066		1.3998	2.4354	5.4509	4.8637	2.9990	4.6126	1.0981	2.2286	3.1932	3.1932
C8	4.8266	4.8004	3.7787	3.8429	2.4250	2.3715	1.3998		1.5574	5.8744	5.8369	4.3061	4.4105	2.2302	1.0985	2.2217	2.2217
C9	3.9744	4.4021	3.8207	2.7083	1.5508	2.4506	2.4354	1.5574		4.8992	5.5022	4.6661	3.0146	3.4994	2.3485	1.1138	1.1138
H10	1.1014	2.2080	3.5031	2.2089	3.4751	3.9676	5.4509	5.8744	4.8992		2.5312	4.4124	2.5467	6.2547	6.9541	5.2358	5.2358
H11	2.2074	1.1013	2.2062	3.5051	3.9722	3.4749	4.8637	5.8369	5.5022	2.5312		2.5486	4.4117	5.2662	6.9103	6.0674	6.0674
H12	3.5103	2.2156	1.1003	4.0259	3.5198	2.2169	2.9990	4.3061	4.6661	4.4124	2.5486		5.1263	2.9961	5.2270	5.3784	5.3784
H13	2.2153	3.5104	4.0261	1.1005	2.2138	3.5143	4.6126	4.4105	3.0146	2.5467	4.4117	5.1263		5.6622	5.3457	3.1480	3.1480
H14	5.1577	4.4826	3.0784	4.7565	3.4515	2.3146	1.0981	2.2302	3.4994	6.2547	5.2662	2.9961	5.6622		2.6888	4.2039	4.2039
H15	5.9166	5.8870	4.8086	4.8785	3.4863	3.4357	2.2286	1.0985	2.3485	6.9541	6.9103	5.2270	5.3457	2.6888		2.7519	2.7519
H16	4.4099	4.9816	4.5157	3.0843	2.2208	3.2142	3.1932	2.2217	1.1138	5.2358	6.0674	5.3784	3.1480	4.2039	2.7519		1.7983
H17	4.4099	4.9816	4.5157	3.0843	2.2208	3.2142	3.1932	2.2217	1.1138	5.2358	6.0674	5.3784	3.1480	4.2039	2.7519	1.7983

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.836	C1	C2	H11	119.482
C1	C4	C5	118.529	C1	C4	H13	120.334
C2	C1	C4	120.789	C2	C1	H10	119.533
C2	C3	C6	118.305	C2	C3	H12	120.638
C3	C2	H11	119.682	C3	C6	C5	120.918
C3	C6	C7	130.876	C4	C1	H10	119.679
C4	C5	C6	120.622	C4	C5	C9	130.221
C5	C4	H13	121.137	C5	C6	C7	108.205
C5	C9	C8	102.556	C5	C9	H16	111.861
C5	C9	H17	111.861	C6	C3	H12	121.057
C6	C5	C9	109.157	C6	C7	C8	109.308
C6	C7	H14	124.663	C7	C8	C9	110.773
C7	C8	H15	125.834	C8	C7	H14	126.028
C8	C9	H16	111.472	C8	C9	H17	111.472
C9	C8	H15	123.393	H16	C9	H17	107.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)