CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-346.855852
Energy at 298.15K	-346.864247
HF Energy	-345.495145
Nuclear repulsion energy	394.952700

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3096	8.45
2	A'	3254	3073	2.32
3	A'	3250	3069	12.15
4	A'	3237	3057	14.09
5	A'	3225	3046	0.77
6	A'	3220	3041	3.34
7	A'	3089	2918	5.58
8	A'	1655	1563	1.26
9	A'	1632	1542	0.39
10	A'	1595	1506	0.28
11	A'	1506	1422	6.13
12	A'	1489	1406	6.60
13	A'	1476	1394	3.75
14	A'	1449	1368	9.17
15	A'	1376	1300	5.59
16	A'	1318	1244	0.01
17	A'	1264	1193	0.85
18	A'	1240	1172	3.31
19	A'	1190	1124	0.93
20	A'	1181	1115	0.02
21	A'	1138	1075	0.31
22	A'	1086	1026	0.63
23	A'	1046	988	2.44
24	A'	980	925	6.45
25	A'	866	818	2.66
26	A'	843	796	0.88
27	A'	737	696	2.27
28	A'	594	561	1.28
29	A'	536	506	0.20
30	A'	380	359	1.08
31	A"	3135	2961	3.45
32	A"	1147	1083	1.56
33	A"	952	899	0.75
34	A"	947	895	2.17
35	A"	938	886	0.03
36	A"	911	861	2.01
37	A"	873	824	0.23
38	A"	779	736	62.13
39	A"	729	689	0.12
40	A"	682	644	10.50
41	A"	548	518	3.18
42	A"	415	392	5.39
43	A"	385	363	3.86
44	A"	209	197	2.96
45	A"	193	182	0.28

Unscaled Zero Point Vibrational Energy (zpe) 30984.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 29264.9 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 MP2/6-31G(2df,p)

A	B	C
0.12631	0.05290	0.03754

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.279	-0.016	0.000
C2	-1.851	-1.347	0.000
C3	-0.492	-1.660	0.000
C4	-1.354	1.031	0.000
C5	0.000	0.725	0.000
C6	0.432	-0.616	0.000
C7	1.893	-0.623	0.000
C8	2.351	0.647	0.000
C9	1.206	1.624	0.000
H10	-3.341	0.205	0.000
H11	-2.586	-2.145	0.000
H12	-0.164	-2.694	0.000
H13	-1.694	2.062	0.000
H14	2.500	-1.520	0.000
H15	3.390	0.947	0.000
H16	1.230	2.280	0.878
H17	1.230	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		1.3985	2.4286	1.3973	2.3968	2.7771	4.2162	4.6774	3.8524	1.0841	2.1506	3.4130	2.1588	5.0099	5.7508	4.2849	4.2849
C2	1.3985		1.3946	2.4298	2.7786	2.3975	3.8134	4.6512	4.2637	2.1515	1.0842	2.1589	3.4129	4.3541	5.7215	4.8397	4.8397
C3	2.4286	1.3946		2.8261	2.4353	1.3945	2.6007	3.6613	3.6977	3.4050	2.1491	1.0848	3.9113	2.9949	4.6766	4.3887	4.3887
C4	1.3973	2.4298	2.8261		1.3885	2.4298	3.6442	3.7249	2.6284	2.1514	3.4062	3.9109	1.0852	4.6215	4.7452	3.0018	3.0018
C5	2.3968	2.7786	2.4353	1.3885		1.4087	2.3238	2.3521	1.5048	3.3809	3.8627	3.4229	2.1579	3.3594	3.3975	2.1686	2.1686
C6	2.7771	2.3975	1.3945	2.4298	1.4087		1.4608	2.2971	2.3704	3.8611	3.3830	2.1620	3.4190	2.2564	3.3457	3.1294	3.1294
C7	4.2162	3.8134	2.6007	3.6442	2.3238	1.4608		1.3501	2.3500	5.2987	4.7302	2.9188	4.4803	1.0825	2.1697	3.1042	3.1042
C8	4.6774	4.6512	3.6613	3.7249	2.3521	2.2971	1.3501		1.5050	5.7086	5.6713	4.1817	4.2849	2.1717	1.0819	2.1661	2.1661
C9	3.8524	4.2637	3.6977	2.6284	1.5048	2.3704	2.3500	1.5050		4.7634	5.3466	4.5307	2.9328	3.3996	2.2865	1.0961	1.0961
H10	1.0841	2.1515	3.4050	2.1514	3.3809	3.8611	5.2987	5.7086	4.7634		2.4680	4.3010	2.4820	6.0896	6.7717	5.0961	5.0961
H11	2.1506	1.0842	2.1491	3.4062	3.8627	3.3830	4.7302	5.6713	5.3466	2.4680		2.4836	4.3001	5.1237	6.7285	5.9084	5.9084
H12	3.4130	2.1589	1.0848	3.9109	3.4229	2.1620	2.9188	4.1817	4.5307	4.3010	2.4836		4.9961	2.9109	5.0882	5.2397	5.2397
H13	2.1588	3.4129	3.9113	1.0852	2.1579	3.4190	4.4803	4.2849	2.9328	2.4820	4.3001	4.9961		5.5146	5.2047	3.0610	3.0610
H14	5.0099	4.3541	2.9949	4.6215	3.3594	2.2564	1.0825	2.1717	3.3996	6.0896	5.1237	2.9109	5.5146		2.6226	4.1008	4.1008
H15	5.7508	5.7215	4.6766	4.7452	3.3975	3.3457	2.1697	1.0819	2.2865	6.7717	6.7285	5.0882	5.2047	2.6226		2.6854	2.6854
H16	4.2849	4.8397	4.3887	3.0018	2.1686	3.1294	3.1042	2.1661	1.0961	5.0961	5.9084	5.2397	3.0610	4.1008	2.6854		1.7567
H17	4.2849	4.8397	4.3887	3.0018	2.1686	3.1294	3.1042	2.1661	1.0961	5.0961	5.9084	5.2397	3.0610	4.1008	2.6854	1.7567

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.797	C1	C2	H11	119.505
C1	C4	C5	118.715	C1	C4	H13	120.310
C2	C1	C4	120.707	C2	C1	H10	119.601
C2	C3	C6	118.542	C2	C3	H12	120.578
C3	C2	H11	119.698	C3	C6	C5	120.631
C3	C6	C7	131.227	C4	C1	H10	119.693
C4	C5	C6	120.608	C4	C5	C9	130.541
C5	C4	H13	120.975	C5	C6	C7	108.142
C5	C9	C8	102.789	C5	C9	H16	112.024
C5	C9	H17	112.024	C6	C3	H12	120.880
C6	C5	C9	108.851	C6	C7	C8	109.545
C6	C7	H14	124.365	C7	C8	C9	110.672
C7	C8	H15	125.932	C8	C7	H14	126.089
C8	C9	H16	111.807	C8	C9	H17	111.807
C9	C8	H15	123.396	H16	C9	H17	106.520

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₉H₈ (Indene)