CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-346.652550
Energy at 298.15K	-346.660838
HF Energy	-345.460840
Nuclear repulsion energy	393.746608

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3090	18.63
2	A'	3221	3067	4.82
3	A'	3216	3062	26.41
4	A'	3202	3049	30.52
5	A'	3191	3038	2.32
6	A'	3184	3032	4.90
7	A'	3056	2911	15.36
8	A'	1710	1629	1.53
9	A'	1685	1604	0.02
10	A'	1652	1573	0.13
11	A'	1537	1464	12.31
12	A'	1525	1453	6.32
13	A'	1503	1431	5.20
14	A'	1418	1351	2.94
15	A'	1363	1298	0.59
16	A'	1327	1264	1.22
17	A'	1284	1223	2.72
18	A'	1258	1198	0.70
19	A'	1211	1153	1.35
20	A'	1202	1145	0.30
21	A'	1160	1105	0.26
22	A'	1111	1058	0.64
23	A'	1064	1013	2.18
24	A'	983	936	6.55
25	A'	880	838	1.93
26	A'	853	812	0.93
27	A'	750	714	2.22
28	A'	609	580	1.10
29	A'	547	520	0.15
30	A'	388	370	1.06
31	A"	3090	2943	13.17
32	A"	1174	1118	1.49
33	A"	975	928	1.57
34	A"	916	873	0.46
35	A"	902	859	0.59
36	A"	890	847	1.25
37	A"	855	814	0.25
38	A"	760	724	86.72
39	A"	715	681	2.80
40	A"	589	561	4.90
41	A"	523	498	1.69
42	A"	410	390	6.30
43	A"	383	364	2.68
44	A"	208	198	2.75
45	A"	192	183	0.67

Unscaled Zero Point Vibrational Energy (zpe) 30957.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 29481.1 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 QCISD/6-31G*

A	B	C
0.12575	0.05253	0.03731

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.287	-0.013	0.000
C2	-1.861	-1.346	0.000
C3	-0.498	-1.661	0.000
C4	-1.355	1.035	0.000
C5	0.000	0.725	0.000
C6	0.428	-0.618	0.000
C7	1.902	-0.628	0.000
C8	2.360	0.641	0.000
C9	1.214	1.629	0.000
H10	-3.352	0.213	0.000
H11	-2.600	-2.146	0.000
H12	-0.171	-2.701	0.000
H13	-1.695	2.071	0.000
H14	2.511	-1.530	0.000
H15	3.405	0.942	0.000
H16	1.240	2.286	0.882
H17	1.240	2.286	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3994	2.4329	1.4017	2.4027	2.7818	4.2338	4.6925	3.8660	1.0892	2.1564	3.4211	2.1663	5.0315	5.7709	4.3018	4.3018
C2	1.3994		1.3995	2.4337	2.7839	2.4024	3.8310	4.6651	4.2779	2.1570	1.0893	2.1664	3.4209	4.3755	5.7411	4.8569	4.8569
C3	2.4329	1.3995		2.8293	2.4373	1.3951	2.6127	3.6695	3.7083	3.4149	2.1575	1.0899	3.9197	3.0111	4.6908	4.4026	4.4026
C4	1.4017	2.4337	2.8293		1.3905	2.4318	3.6574	3.7364	2.6368	2.1596	3.4158	3.9193	1.0904	4.6393	4.7610	3.0138	3.0138
C5	2.4027	2.7839	2.4373	1.3905		1.4092	2.3341	2.3616	1.5132	3.3913	3.8731	3.4301	2.1645	3.3742	3.4116	2.1808	2.1808
C6	2.7818	2.4024	1.3951	2.4318	1.4092		1.4737	2.3054	2.3797	3.8710	3.3921	2.1678	3.4262	2.2731	3.3601	3.1420	3.1420
C7	4.2338	3.8310	2.6127	3.6574	2.3341	1.4737		1.3488	2.3593	5.3213	4.7511	2.9318	4.4970	1.0878	2.1730	3.1160	3.1160
C8	4.6925	4.6651	3.6695	3.7364	2.3616	2.3054	1.3488		1.5134	5.7285	5.6892	4.1921	4.2998	2.1755	1.0872	2.1772	2.1772
C9	3.8660	4.2779	3.7083	2.6368	1.5132	2.3797	2.3593	1.5134		4.7805	5.3658	4.5457	2.9419	3.4142	2.2962	1.1008	1.1008
H10	1.0892	2.1570	3.4149	2.1596	3.3913	3.8710	5.3213	5.7285	4.7805		2.4760	4.3141	2.4903	6.1164	6.7963	5.1160	5.1160
H11	2.1564	1.0893	2.1575	3.4158	3.8731	3.3921	4.7511	5.6892	5.3658	2.4760		2.4914	4.3134	5.1475	6.7520	5.9308	5.9308
H12	3.4211	2.1664	1.0899	3.9193	3.4301	2.1678	2.9318	4.1921	4.5457	4.3141	2.4914		5.0096	2.9263	5.1045	5.2579	5.2579
H13	2.1663	3.4209	3.9197	1.0904	2.1645	3.4262	4.4970	4.2998	2.9419	2.4903	4.3134	5.0096		5.5363	5.2230	3.0725	3.0725
H14	5.0315	4.3755	3.0111	4.6393	3.3742	2.2731	1.0878	2.1755	3.4142	6.1164	5.1475	2.9263	5.5363		2.6282	4.1175	4.1175
H15	5.7709	5.7411	4.6908	4.7610	3.4116	3.3601	2.1730	1.0872	2.2962	6.7963	6.7520	5.1045	5.2230	2.6282		2.6964	2.6964
H16	4.3018	4.8569	4.4026	3.0138	2.1808	3.1420	3.1160	2.1772	1.1008	5.1160	5.9308	5.2579	3.0725	4.1175	2.6964		1.7646
H17	4.3018	4.8569	4.4026	3.0138	2.1808	3.1420	3.1160	2.1772	1.1008	5.1160	5.9308	5.2579	3.0725	4.1175	2.6964	1.7646

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.740	C1	C2	H11	119.582
C1	C4	C5	118.747	C1	C4	H13	120.230
C2	C1	C4	120.651	C2	C1	H10	119.649
C2	C3	C6	118.560	C2	C3	H12	120.464
C3	C2	H11	119.678	C3	C6	C5	120.712
C3	C6	C7	131.194	C4	C1	H10	119.700
C4	C5	C6	120.590	C4	C5	C9	130.431
C5	C4	H13	121.023	C5	C6	C7	108.095
C5	C9	C8	102.570	C5	C9	H16	112.114
C5	C9	H17	112.114	C6	C3	H12	120.976
C6	C5	C9	108.979	C6	C7	C8	109.453
C6	C7	H14	124.409	C7	C8	C9	110.904
C7	C8	H15	125.926	C8	C7	H14	126.139
C8	C9	H16	111.813	C8	C9	H17	111.813
C9	C8	H15	123.170	H16	C9	H17	106.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: QCISD/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C9H8 (Indene)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)