CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-346.720142
Energy at 298.15K
HF Energy	-345.486761
Nuclear repulsion energy	391.486070

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	-0.017	0.000
C2	-1.869	-1.358	0.000
C3	-0.497	-1.673	0.000
C4	-1.365	1.038	0.000
C5	0.000	0.729	0.000
C6	0.433	-0.621	0.000
C7	1.915	-0.628	0.000
C8	2.371	0.652	0.000
C9	1.216	1.640	0.000
H10	-3.373	0.207	0.000
H11	-2.612	-2.164	0.000
H12	-0.165	-2.717	0.000
H13	-1.707	2.080	0.000
H14	2.530	-1.533	0.000
H15	3.423	0.955	0.000
H16	1.241	2.299	0.890
H17	1.241	2.299	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4081	2.4478	1.4103	2.4180	2.7984	4.2585	4.7188	3.8870	1.0960	2.1696	3.4423	2.1797	5.0623	5.8047	4.3232	4.3232
C2	1.4081		1.4082	2.4487	2.8016	2.4171	3.8538	4.6925	4.3019	2.1704	1.0961	2.1802	3.4419	4.4030	5.7754	4.8819	4.8819
C3	2.4478	1.4082		2.8463	2.4523	1.4037	2.6281	3.6915	3.7292	3.4359	2.1712	1.0963	3.9430	3.0302	4.7188	4.4249	4.4249
C4	1.4103	2.4487	2.8463		1.3992	2.4457	3.6779	3.7556	2.6498	2.1731	3.4368	3.9426	1.0967	4.6667	4.7879	3.0277	3.0277
C5	2.4180	2.8016	2.4523	1.3992		1.4171	2.3463	2.3724	1.5194	3.4127	3.8976	3.4502	2.1769	3.3935	3.4301	2.1897	2.1897
C6	2.7984	2.4171	1.4037	2.4457	1.4171		1.4820	2.3188	2.3925	3.8943	3.4132	2.1803	3.4454	2.2873	3.3799	3.1569	3.1569
C7	4.2585	3.8538	2.6281	3.6779	2.3463	1.4820		1.3582	2.3727	5.3528	4.7800	2.9482	4.5217	1.0946	2.1862	3.1318	3.1318
C8	4.7188	4.6925	3.6915	3.7556	2.3724	2.3188	1.3582		1.5203	5.7610	5.7234	4.2169	4.3209	2.1900	1.0945	2.1869	2.1869
C9	3.8870	4.3019	3.7292	2.6498	1.5194	2.3925	2.3727	1.5203		4.8070	5.3966	4.5710	2.9557	3.4340	2.3105	1.1073	1.1073
H10	1.0960	2.1704	3.4359	2.1731	3.4127	3.8943	5.3528	5.7610	4.8070		2.4911	4.3411	2.5064	6.1540	6.8363	5.1426	5.1426
H11	2.1696	1.0961	2.1712	3.4368	3.8976	3.4132	4.7800	5.7234	5.3966	2.4911		2.5084	4.3399	5.1804	6.7930	5.9623	5.9623
H12	3.4423	2.1802	1.0963	3.9426	3.4502	2.1803	2.9482	4.2169	4.5710	4.3411	2.5084		5.0393	2.9440	5.1341	5.2846	5.2846
H13	2.1797	3.4419	3.9430	1.0967	2.1769	3.4454	4.5217	4.3209	2.9557	2.5064	4.3399	5.0393		5.5681	5.2513	3.0865	3.0865
H14	5.0623	4.4030	3.0302	4.6667	3.3935	2.2873	1.0946	2.1900	3.4340	6.1540	5.1804	2.9440	5.5681		2.6430	4.1391	4.1391
H15	5.8047	5.7754	4.7188	4.7879	3.4301	3.3799	2.1862	1.0945	2.3105	6.8363	6.7930	5.1341	5.2513	2.6430		2.7126	2.7126
H16	4.3232	4.8819	4.4249	3.0277	2.1897	3.1569	3.1318	2.1869	1.1073	5.1426	5.9623	5.2846	3.0865	4.1391	2.7126		1.7798
H17	4.3232	4.8819	4.4249	3.0277	2.1897	3.1569	3.1318	2.1869	1.1073	5.1426	5.9623	5.2846	3.0865	4.1391	2.7126	1.7798

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.723	C1	C2	H11	119.567
C1	C4	C5	118.779	C1	C4	H13	120.267
C2	C1	C4	120.640	C2	C1	H10	119.645
C2	C3	C6	118.545	C2	C3	H12	120.536
C3	C2	H11	119.709	C3	C6	C5	120.768
C3	C6	C7	131.193	C4	C1	H10	119.715
C4	C5	C6	120.545	C4	C5	C9	130.383
C5	C4	H13	120.954	C5	C6	C7	108.039
C5	C9	C8	102.606	C5	C9	H16	111.987
C5	C9	H17	111.987	C6	C3	H12	120.920
C6	C5	C9	109.072	C6	C7	C8	109.377
C6	C7	H14	124.489	C7	C8	C9	110.906
C7	C8	H15	125.747	C8	C7	H14	126.134
C8	C9	H16	111.699	C8	C9	H17	111.699
C9	C8	H15	123.347	H16	C9	H17	106.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)