CCCBDB calculation results Page

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

Energy calculated at CISD/3-21G*

	hartrees
Energy at 0K	-344.193859
Energy at 298.15K	-344.202632
HF Energy	-343.534186
Nuclear repulsion energy	394.039198

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 CISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3114	14.29
2	A'	3303	3086	2.56
3	A'	3296	3080	20.07
4	A'	3279	3064	22.09
5	A'	3266	3052	2.03
6	A'	3260	3046	3.09
7	A'	3152	2945	7.72
8	A'	1717	1605	1.69
9	A'	1701	1589	0.06
10	A'	1673	1564	0.88
11	A'	1576	1473	5.50
12	A'	1569	1466	7.06
13	A'	1558	1456	15.23
14	A'	1448	1353	2.69
15	A'	1406	1314	1.04
16	A'	1347	1259	0.41
17	A'	1321	1234	3.62
18	A'	1263	1180	0.73
19	A'	1247	1165	1.30
20	A'	1229	1149	0.54
21	A'	1209	1130	0.29
22	A'	1157	1081	0.82
23	A'	1080	1009	2.16
24	A'	958	895	7.83
25	A'	914	854	2.55
26	A'	886	828	0.83
27	A'	779	728	1.39
28	A'	647	605	1.13
29	A'	567	530	0.16
30	A'	400	374	1.36
31	A"	3188	2979	8.50
32	A"	1256	1174	1.89
33	A"	1039	971	0.05
34	A"	1024	957	0.05
35	A"	1005	939	0.54
36	A"	988	923	4.91
37	A"	925	864	0.31
38	A"	821	767	104.86
39	A"	765	714	0.89
40	A"	734	686	15.75
41	A"	587	548	6.31
42	A"	448	418	12.48
43	A"	415	388	3.06
44	A"	218	204	3.54
45	A"	200	187	1.94

Unscaled Zero Point Vibrational Energy (zpe) 32075.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 29971.5 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 CISD/3-21G*

A	B	C
0.12612	0.05245	0.03731

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

Geometric Data calculated at CISD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.287	0.008	0.000
C2	-1.875	-1.324	0.000
C3	-0.516	-1.650	0.000
C4	-1.346	1.045	0.000
C5	0.000	0.724	0.000
C6	0.415	-0.620	0.000
C7	1.900	-0.646	0.000
C8	2.374	0.606	0.000
C9	1.233	1.626	0.000
H10	-3.341	0.242	0.000
H11	-2.614	-2.112	0.000
H12	-0.201	-2.684	0.000
H13	-1.673	2.076	0.000
H14	2.488	-1.550	0.000
H15	3.412	0.894	0.000
H16	1.266	2.262	0.887
H17	1.266	2.262	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3948	2.4262	1.3995	2.3958	2.7741	4.2379	4.6991	3.8732	1.0800	2.1451	3.4058	2.1562	5.0222	5.7670	4.2994	4.2994
C2	1.3948		1.3971	2.4273	2.7761	2.3956	3.8353	4.6667	4.2846	2.1458	1.0801	2.1565	3.4056	4.3680	5.7330	4.8486	4.8486
C3	2.4262	1.3971		2.8202	2.4292	1.3887	2.6165	3.6666	3.7137	3.4004	2.1480	1.0808	3.9012	3.0052	4.6799	4.3894	4.3894
C4	1.3995	2.4273	2.8202		1.3841	2.4239	3.6609	3.7465	2.6435	2.1501	3.4015	3.9009	1.0811	4.6296	4.7607	3.0151	3.0151
C5	2.3958	2.7761	2.4292	1.3841		1.4063	2.3428	2.3774	1.5277	3.3754	3.8561	3.4134	2.1510	3.3702	3.4163	2.1808	2.1808
C6	2.7741	2.3956	1.3887	2.4239	1.4063		1.4853	2.3110	2.3903	3.8540	3.3764	2.1539	3.4099	2.2715	3.3574	3.1331	3.1331
C7	4.2379	3.8353	2.6165	3.6609	2.3428	1.4853		1.3390	2.3688	5.3162	4.7460	2.9269	4.4921	1.0777	2.1582	3.1063	3.1063
C8	4.6991	4.6667	3.6666	3.7465	2.3774	2.3110	1.3390		1.5314	5.7269	5.6803	4.1779	4.3060	2.1590	1.0769	2.1815	2.1815
C9	3.8732	4.2846	3.7137	2.6435	1.5277	2.3903	2.3688	1.5314		4.7782	5.3633	4.5423	2.9401	3.4153	2.2993	1.0919	1.0919
H10	1.0800	2.1458	3.4004	2.1501	3.3754	3.8540	5.3162	5.7269	4.7782		2.4637	4.2923	2.4784	6.0980	6.7843	5.1076	5.1076
H11	2.1451	1.0801	2.1480	3.4015	3.8561	3.3764	4.7460	5.6803	5.3633	2.4637		2.4799	4.2914	5.1322	6.7337	5.9132	5.9132
H12	3.4058	2.1565	1.0808	3.9009	3.4134	2.1539	2.9269	4.1779	4.5423	4.2923	2.4799		4.9820	2.9178	5.0847	5.2346	5.2346
H13	2.1562	3.4056	3.9012	1.0811	2.1510	3.4099	4.4921	4.3060	2.9401	2.4784	4.2914	4.9820		5.5187	5.2206	3.0754	3.0754
H14	5.0222	4.3680	3.0052	4.6296	3.3702	2.2715	1.0777	2.1590	3.4153	6.0980	5.1322	2.9178	5.5187		2.6130	4.1003	4.1003
H15	5.7670	5.7330	4.6799	4.7607	3.4163	3.3574	2.1582	1.0769	2.2993	6.7843	6.7337	5.0847	5.2206	2.6130		2.6954	2.6954
H16	4.2994	4.8486	4.3894	3.0151	2.1808	3.1331	3.1063	2.1815	1.0919	5.1076	5.9132	5.2346	3.0754	4.1003	2.6954		1.7739
H17	4.2994	4.8486	4.3894	3.0151	2.1808	3.1331	3.1063	2.1815	1.0919	5.1076	5.9132	5.2346	3.0754	4.1003	2.6954	1.7739

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.679	C1	C2	H11	119.623
C1	C4	C5	118.787	C1	C4	H13	120.193
C2	C1	C4	120.602	C2	C1	H10	119.694
C2	C3	C6	118.619	C2	C3	H12	120.447
C3	C2	H11	119.698	C3	C6	C5	120.708
C3	C6	C7	131.094	C4	C1	H10	119.704
C4	C5	C6	120.606	C4	C5	C9	130.356
C5	C4	H13	121.021	C5	C6	C7	108.198
C5	C9	C8	102.001	C5	C9	H16	111.634
C5	C9	H17	111.634	C6	C3	H12	120.934
C6	C5	C9	109.038	C6	C7	C8	109.711
C6	C7	H14	124.036	C7	C8	C9	111.052
C7	C8	H15	126.245	C8	C7	H14	126.253
C8	C9	H16	111.427	C8	C9	H17	111.427
C9	C8	H15	122.703	H16	C9	H17	108.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)