CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-347.016345
Energy at 298.15K
HF Energy	-345.574111
Nuclear repulsion energy	395.523659

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 CCD/cc-pVTZ

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.277	-0.012	0.000
C2	-1.854	-1.339	0.000
C3	-0.497	-1.654	0.000
C4	-1.350	1.031	0.000
C5	0.000	0.721	0.000
C6	0.425	-0.615	0.000
C7	1.895	-0.626	0.000
C8	2.351	0.636	0.000
C9	1.209	1.622	0.000
H10	-3.335	0.212	0.000
H11	-2.588	-2.133	0.000
H12	-0.173	-2.685	0.000
H13	-1.685	2.059	0.000
H14	2.500	-1.520	0.000
H15	3.389	0.932	0.000
H16	1.236	2.272	0.878
H17	1.236	2.272	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3937	2.4221	1.3953	2.3923	2.7692	4.2173	4.6738	3.8505	1.0808	2.1437	3.4028	2.1536	5.0097	5.7444	4.2812	4.2812
C2	1.3937		1.3930	2.4232	2.7720	2.3919	3.8165	4.6463	4.2611	2.1445	1.0809	2.1538	3.4027	4.3579	5.7140	4.8335	4.8335
C3	2.4221	1.3930		2.8166	2.4265	1.3894	2.6037	3.6546	3.6940	3.3961	2.1455	1.0813	3.8984	3.0001	4.6677	4.3803	4.3803
C4	1.3953	2.4232	2.8166		1.3845	2.4204	3.6429	3.7220	2.6264	2.1474	3.3972	3.8979	1.0818	4.6177	4.7397	2.9995	2.9995
C5	2.3923	2.7720	2.4265	1.3845		1.4022	2.3249	2.3530	1.5082	3.3734	3.8528	3.4110	2.1516	3.3573	3.3956	2.1689	2.1689
C6	2.7692	2.3919	1.3894	2.4204	1.4022		1.4697	2.2965	2.3707	3.8500	3.3744	2.1552	3.4065	2.2633	3.3430	3.1245	3.1245
C7	4.2173	3.8165	2.6037	3.6429	2.3249	1.4697		1.3414	2.3503	5.2964	4.7300	2.9186	4.4749	1.0795	2.1581	3.0988	3.0988
C8	4.6738	4.6463	3.6546	3.7220	2.3530	2.2965	1.3414		1.5093	5.7020	5.6627	4.1715	4.2802	2.1605	1.0790	2.1665	2.1665
C9	3.8505	4.2611	3.6940	2.6264	1.5082	2.3707	2.3503	1.5093		4.7579	5.3407	4.5240	2.9272	3.3968	2.2866	1.0928	1.0928
H10	1.0808	2.1445	3.3961	2.1474	3.3734	3.8500	5.2964	5.7020	4.7579		2.4604	4.2887	2.4765	6.0863	6.7623	5.0898	5.0898
H11	2.1437	1.0809	2.1455	3.3972	3.8528	3.3744	4.7300	5.6627	5.3407	2.4604		2.4782	4.2878	5.1253	6.7172	5.8989	5.8989
H12	3.4028	2.1538	1.0813	3.8979	3.4110	2.1552	2.9186	4.1715	4.5240	4.2887	2.4782		4.9797	2.9159	5.0764	5.2280	5.2280
H13	2.1536	3.4027	3.8984	1.0818	2.1516	3.4065	4.4749	4.2802	2.9272	2.4765	4.2878	4.9797		5.5066	5.1979	3.0576	3.0576
H14	5.0097	4.3579	3.0001	4.6177	3.3573	2.2633	1.0795	2.1605	3.3968	6.0863	5.1253	2.9159	5.5066		2.6076	4.0922	4.0922
H15	5.7444	5.7140	4.6677	4.7397	3.3956	3.3430	2.1581	1.0790	2.2866	6.7623	6.7172	5.0764	5.1979	2.6076		2.6841	2.6841
H16	4.2812	4.8335	4.3803	2.9995	2.1689	3.1245	3.0988	2.1665	1.0928	5.0898	5.8989	5.2280	3.0576	4.0922	2.6841		1.7567
H17	4.2812	4.8335	4.3803	2.9995	2.1689	3.1245	3.0988	2.1665	1.0928	5.0898	5.8989	5.2280	3.0576	4.0922	2.6841	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	120.721	C1	C2	H11	119.529
C1	C4	C5	118.762	C1	C4	H13	120.252
C2	C1	C4	120.648	C2	C1	H10	119.607
C2	C3	C6	118.556	C2	C3	H12	120.501
C3	C2	H11	119.751	C3	C6	C5	120.738
C3	C6	C7	131.182	C4	C1	H10	119.745
C4	C5	C6	120.575	C4	C5	C9	130.393
C5	C4	H13	120.986	C5	C6	C7	108.080
C5	C9	C8	102.484	C5	C9	H16	112.006
C5	C9	H17	112.006	C6	C3	H12	120.944
C6	C5	C9	109.032	C6	C7	C8	109.474
C6	C7	H14	124.507	C7	C8	C9	110.931
C7	C8	H15	125.812	C8	C7	H14	126.020
C8	C9	H16	111.731	C8	C9	H17	111.731
C9	C8	H15	123.257	H16	C9	H17	106.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)