CCCBDB calculation results Page

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

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-346.718533
Energy at 298.15K
HF Energy	-345.486882
Nuclear repulsion energy	391.563178

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 CCSD/cc-pVDZ

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.299	-0.017	0.000
C2	-1.869	-1.358	0.000
C3	-0.497	-1.672	0.000
C4	-1.364	1.038	0.000
C5	0.000	0.729	0.000
C6	0.432	-0.620	0.000
C7	1.914	-0.627	0.000
C8	2.371	0.651	0.000
C9	1.216	1.640	0.000
H10	-3.372	0.208	0.000
H11	-2.611	-2.164	0.000
H12	-0.165	-2.717	0.000
H13	-1.706	2.080	0.000
H14	2.530	-1.532	0.000
H15	3.422	0.955	0.000
H16	1.241	2.298	0.890
H17	1.241	2.298	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4078	2.4472	1.4099	2.4174	2.7977	4.2577	4.7178	3.8862	1.0959	2.1693	3.4417	2.1793	5.0614	5.8036	4.3224	4.3224
C2	1.4078		1.4078	2.4481	2.8009	2.4165	3.8530	4.6915	4.3010	2.1700	1.0960	2.1798	3.4412	4.4021	5.7743	4.8809	4.8809
C3	2.4472	1.4078		2.8457	2.4517	1.4034	2.6277	3.6907	3.7284	3.4352	2.1708	1.0961	3.9422	3.0297	4.7180	4.4241	4.4241
C4	1.4099	2.4481	2.8457		1.3989	2.4451	3.6773	3.7550	2.6494	2.1727	3.4361	3.9418	1.0966	4.6659	4.7872	3.0273	3.0273
C5	2.4174	2.8009	2.4517	1.3989		1.4167	2.3459	2.3720	1.5193	3.4121	3.8968	3.4495	2.1766	3.3929	3.4296	2.1894	2.1894
C6	2.7977	2.4165	1.4034	2.4451	1.4167		1.4818	2.3183	2.3920	3.8936	3.4126	2.1799	3.4448	2.2870	3.3793	3.1563	3.1563
C7	4.2577	3.8530	2.6277	3.6773	2.3459	1.4818		1.3577	2.3722	5.3518	4.7792	2.9477	4.5209	1.0944	2.1857	3.1311	3.1311
C8	4.7178	4.6915	3.6907	3.7550	2.3720	2.3183	1.3577		1.5201	5.7599	5.7223	4.2160	4.3202	2.1894	1.0943	2.1866	2.1866
C9	3.8862	4.3010	3.7284	2.6494	1.5193	2.3920	2.3722	1.5201		4.8062	5.3956	4.5701	2.9552	3.4334	2.3102	1.1072	1.1072
H10	1.0959	2.1700	3.4352	2.1727	3.4121	3.8936	5.3518	5.7599	4.8062		2.4906	4.3403	2.5059	6.1529	6.8352	5.1417	5.1417
H11	2.1693	1.0960	2.1708	3.4361	3.8968	3.4126	4.7792	5.7223	5.3956	2.4906		2.5079	4.3391	5.1795	6.7917	5.9612	5.9612
H12	3.4417	2.1798	1.0961	3.9418	3.4495	2.1799	2.9477	4.2160	4.5701	4.3403	2.5079		5.0384	2.9435	5.1331	5.2836	5.2836
H13	2.1793	3.4412	3.9422	1.0966	2.1766	3.4448	4.5209	4.3202	2.9552	2.5059	4.3391	5.0384		5.5672	5.2505	3.0860	3.0860
H14	5.0614	4.4021	3.0297	4.6659	3.3929	2.2870	1.0944	2.1894	3.4334	6.1529	5.1795	2.9435	5.5672		2.6424	4.1384	4.1384
H15	5.8036	5.7743	4.7180	4.7872	3.4296	3.3793	2.1857	1.0943	2.3102	6.8352	6.7917	5.1331	5.2505	2.6424		2.7122	2.7122
H16	4.3224	4.8809	4.4241	3.0273	2.1894	3.1563	3.1311	2.1866	1.1072	5.1417	5.9612	5.2836	3.0860	4.1384	2.7122		1.7797
H17	4.3224	4.8809	4.4241	3.0273	2.1894	3.1563	3.1311	2.1866	1.1072	5.1417	5.9612	5.2836	3.0860	4.1384	2.7122	1.7797

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	119.565
C1	C4	C5	118.775	C1	C4	H13	120.270
C2	C1	C4	120.642	C2	C1	H10	119.642
C2	C3	C6	118.545	C2	C3	H12	120.537
C3	C2	H11	119.712	C3	C6	C5	120.767
C3	C6	C7	131.191	C4	C1	H10	119.716
C4	C5	C6	120.548	C4	C5	C9	130.381
C5	C4	H13	120.954	C5	C6	C7	108.042
C5	C9	C8	102.600	C5	C9	H16	111.985
C5	C9	H17	111.985	C6	C3	H12	120.918
C6	C5	C9	109.070	C6	C7	C8	109.377
C6	C7	H14	124.489	C7	C8	C9	110.910
C7	C8	H15	125.749	C8	C7	H14	126.134
C8	C9	H16	111.698	C8	C9	H17	111.698
C9	C8	H15	123.341	H16	C9	H17	106.969

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)