CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-345.992800
Energy at 298.15K	-346.001491
HF Energy	-345.337526
Nuclear repulsion energy	393.356993

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3120	22.28
2	A'	3297	3092	4.85
3	A'	3293	3088	31.96
4	A'	3275	3071	36.60
5	A'	3261	3058	3.35
6	A'	3254	3051	5.71
7	A'	3124	2930	15.86
8	A'	1751	1642	1.70
9	A'	1726	1619	0.05
10	A'	1696	1590	0.25
11	A'	1580	1482	10.80
12	A'	1572	1475	4.31
13	A'	1563	1466	12.42
14	A'	1456	1366	2.88
15	A'	1411	1323	0.10
16	A'	1365	1281	0.65
17	A'	1329	1246	3.60
18	A'	1286	1206	0.59
19	A'	1259	1180	1.54
20	A'	1253	1175	0.34
21	A'	1207	1132	0.27
22	A'	1157	1085	0.93
23	A'	1092	1024	2.48
24	A'	996	934	7.76
25	A'	916	859	2.43
26	A'	889	833	1.03
27	A'	781	732	1.65
28	A'	639	600	1.22
29	A'	568	533	0.19
30	A'	405	380	1.24
31	A"	3158	2962	16.42
32	A"	1218	1142	2.03
33	A"	1039	974	1.15
34	A"	982	921	1.08
35	A"	971	911	0.25
36	A"	953	894	1.83
37	A"	902	846	0.34
38	A"	800	750	115.28
39	A"	751	704	2.10
40	A"	661	620	5.83
41	A"	569	533	4.57
42	A"	440	413	10.09
43	A"	409	384	1.33
44	A"	217	203	2.63
45	A"	198	186	1.50

Unscaled Zero Point Vibrational Energy (zpe) 31996.9 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 30006.7 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/6-31G

A	B	C
0.12556	0.05233	0.03719

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

Geometric Data calculated at CISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.291	-0.006	0.000
C2	-1.869	-1.341	0.000
C3	-0.505	-1.660	0.000
C4	-1.354	1.040	0.000
C5	0.000	0.725	0.000
C6	0.425	-0.620	0.000
C7	1.905	-0.635	0.000
C8	2.369	0.629	0.000
C9	1.222	1.631	0.000
H10	-3.350	0.222	0.000
H11	-2.606	-2.134	0.000
H12	-0.185	-2.695	0.000
H13	-1.690	2.071	0.000
H14	2.507	-1.533	0.000
H15	3.408	0.926	0.000
H16	1.252	2.282	0.881
H17	1.252	2.282	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4003	2.4344	1.4033	2.4046	2.7844	4.2431	4.7029	3.8754	1.0829	2.1520	3.4161	2.1614	5.0351	5.7742	4.3079	4.3079
C2	1.4003		1.4010	2.4355	2.7862	2.4046	3.8397	4.6735	4.2881	2.1527	1.0829	2.1613	3.4162	4.3802	5.7431	4.8620	4.8620
C3	2.4344	1.4010		2.8299	2.4380	1.3949	2.6189	3.6738	3.7166	3.4108	2.1541	1.0837	3.9141	3.0143	4.6898	4.4043	4.4043
C4	1.4033	2.4355	2.8299		1.3904	2.4332	3.6647	3.7461	2.6433	2.1562	3.4119	3.9137	1.0842	4.6400	4.7635	3.0184	3.0184
C5	2.4046	2.7862	2.4380	1.3904		1.4109	2.3411	2.3711	1.5211	3.3872	3.8690	3.4255	2.1600	3.3743	3.4136	2.1829	2.1829
C6	2.7844	2.4046	1.3949	2.4332	1.4109		1.4804	2.3107	2.3882	3.8672	3.3882	2.1629	3.4222	2.2735	3.3596	3.1433	3.1433
C7	4.2431	3.8397	2.6189	3.6647	2.3411	1.4804		1.3463	2.3673	5.3243	4.7538	2.9346	4.4996	1.0811	2.1666	3.1164	3.1164
C8	4.7029	4.6735	3.6738	3.7461	2.3711	2.3107	1.3463		1.5236	5.7331	5.6909	4.1917	4.3074	2.1665	1.0803	2.1810	2.1810
C9	3.8754	4.2881	3.7166	2.6433	1.5211	2.3882	2.3673	1.5236		4.7838	5.3697	4.5494	2.9447	3.4156	2.2969	1.0952	1.0952
H10	1.0829	2.1527	3.4108	2.1562	3.3872	3.8672	5.3243	5.7331	4.7838		2.4709	4.3042	2.4844	6.1138	6.7938	5.1177	5.1177
H11	2.1520	1.0829	2.1541	3.4119	3.8690	3.3882	4.7538	5.6909	5.3697	2.4709		2.4854	4.3037	5.1480	6.7476	5.9297	5.9297
H12	3.4161	2.1613	1.0837	3.9137	3.4255	2.1629	2.9346	4.1917	4.5494	4.3042	2.4854		4.9978	2.9316	5.1008	5.2545	5.2545
H13	2.1614	3.4162	3.9141	1.0842	2.1600	3.4222	4.4996	4.3074	2.9447	2.4844	4.3037	4.9978		5.5318	5.2245	3.0778	3.0778
H14	5.0351	4.3802	3.0143	4.6400	3.3743	2.2735	1.0811	2.1665	3.4156	6.1138	5.1480	2.9316	5.5318		2.6191	4.1118	4.1118
H15	5.7742	5.7431	4.6898	4.7635	3.4136	3.3596	2.1666	1.0803	2.2969	6.7938	6.7476	5.1008	5.2245	2.6191		2.6949	2.6949
H16	4.3079	4.8620	4.4043	3.0184	2.1829	3.1433	3.1164	2.1810	1.0952	5.1177	5.9297	5.2545	3.0778	4.1118	2.6949		1.7611
H17	4.3079	4.8620	4.4043	3.0184	2.1829	3.1433	3.1164	2.1810	1.0952	5.1177	5.9297	5.2545	3.0778	4.1118	2.6949	1.7611

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.689	C1	C2	H11	119.589
C1	C4	C5	118.797	C1	C4	H13	120.117
C2	C1	C4	120.610	C2	C1	H10	119.658
C2	C3	C6	118.643	C2	C3	H12	120.339
C3	C2	H11	119.722	C3	C6	C5	120.670
C3	C6	C7	131.215	C4	C1	H10	119.732
C4	C5	C6	120.591	C4	C5	C9	130.380
C5	C4	H13	121.086	C5	C6	C7	108.115
C5	C9	C8	102.292	C5	C9	H16	112.066
C5	C9	H17	112.066	C6	C3	H12	121.018
C6	C5	C9	109.028	C6	C7	C8	109.565
C6	C7	H14	124.401	C7	C8	C9	110.999
C7	C8	H15	126.119	C8	C7	H14	126.034
C8	C9	H16	111.738	C8	C9	H17	111.738
C9	C8	H15	122.882	H16	C9	H17	107.028

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CISD/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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All results from a given calculation for C9H8 (Indene)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)