CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-345.990621
Energy at 298.15K	-345.999303
HF Energy	-345.337585
Nuclear repulsion energy	393.425051

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3114	22.09
2	A'	3299	3085	4.89
3	A'	3295	3081	31.69
4	A'	3277	3064	36.23
5	A'	3263	3051	3.28
6	A'	3256	3045	5.76
7	A'	3127	2924	15.54
8	A'	1753	1640	1.62
9	A'	1728	1616	0.05
10	A'	1698	1588	0.26
11	A'	1581	1479	10.97
12	A'	1574	1472	4.43
13	A'	1564	1463	12.29
14	A'	1457	1363	2.95
15	A'	1412	1321	0.08
16	A'	1366	1278	0.66
17	A'	1330	1244	3.61
18	A'	1288	1204	0.58
19	A'	1260	1178	1.53
20	A'	1254	1173	0.34
21	A'	1207	1129	0.28
22	A'	1158	1083	0.93
23	A'	1093	1022	2.54
24	A'	997	933	7.68
25	A'	917	857	2.43
26	A'	889	832	1.00
27	A'	781	731	1.66
28	A'	640	598	1.23
29	A'	568	531	0.19
30	A'	406	379	1.24
31	A"	3161	2956	16.21
32	A"	1218	1139	2.02
33	A"	1039	971	1.16
34	A"	980	916	0.99
35	A"	968	905	0.25
36	A"	950	888	1.67
37	A"	899	841	0.32
38	A"	798	746	115.88
39	A"	749	700	2.50
40	A"	655	612	5.35
41	A"	567	531	4.58
42	A"	439	410	10.00
43	A"	409	382	1.28
44	A"	216	202	2.55
45	A"	197	184	1.57

Unscaled Zero Point Vibrational Energy (zpe) 32004.1 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 29930.2 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 CID/6-31G

A	B	C
0.12560	0.05235	0.03720

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

Geometric Data calculated at CID/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.290	-0.005	0.000
C2	-1.869	-1.341	0.000
C3	-0.505	-1.660	0.000
C4	-1.354	1.039	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	0.628	0.000
C9	1.222	1.631	0.000
H10	-3.349	0.222	0.000
H11	-2.606	-2.134	0.000
H12	-0.185	-2.695	0.000
H13	-1.690	2.070	0.000
H14	2.507	-1.533	0.000
H15	3.407	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		1.4001	2.4339	1.4030	2.4041	2.7839	4.2424	4.7021	3.8746	1.0828	2.1517	3.4156	2.1611	5.0344	5.7732	4.3071	4.3071
C2	1.4001		1.4007	2.4350	2.7856	2.4041	3.8391	4.6726	4.2872	2.1524	1.0829	2.1609	3.4157	4.3796	5.7421	4.8611	4.8611
C3	2.4339	1.4007		2.8294	2.4375	1.3947	2.6185	3.6732	3.7159	3.4102	2.1538	1.0837	3.9136	3.0141	4.6891	4.4036	4.4036
C4	1.4030	2.4350	2.8294		1.3902	2.4328	3.6642	3.7455	2.6429	2.1559	3.4113	3.9131	1.0842	4.6394	4.7628	3.0179	3.0179
C5	2.4041	2.7856	2.4375	1.3902		1.4105	2.3407	2.3707	1.5208	3.3866	3.8684	3.4250	2.1597	3.3739	3.4131	2.1826	2.1826
C6	2.7839	2.4041	1.3947	2.4328	1.4105		1.4802	2.3102	2.3877	3.8667	3.3877	2.1627	3.4218	2.2733	3.3591	3.1427	3.1427
C7	4.2424	3.8391	2.6185	3.6642	2.3407	1.4802		1.3460	2.3668	5.3235	4.7532	2.9343	4.4989	1.0810	2.1663	3.1159	3.1159
C8	4.7021	4.6726	3.6732	3.7455	2.3707	2.3102	1.3460		1.5233	5.7322	5.6900	4.1911	4.3068	2.1661	1.0802	2.1808	2.1808
C9	3.8746	4.2872	3.7159	2.6429	1.5208	2.3877	2.3668	1.5233		4.7830	5.3687	4.5487	2.9442	3.4151	2.2965	1.0952	1.0952
H10	1.0828	2.1524	3.4102	2.1559	3.3866	3.8667	5.3235	5.7322	4.7830		2.4705	4.3035	2.4841	6.1131	6.7928	5.1169	5.1169
H11	2.1517	1.0829	2.1538	3.4113	3.8684	3.3877	4.7532	5.6900	5.3687	2.4705		2.4850	4.3031	5.1475	6.7466	5.9287	5.9287
H12	3.4156	2.1609	1.0837	3.9131	3.4250	2.1627	2.9343	4.1911	4.5487	4.3035	2.4850		4.9972	2.9315	5.1002	5.2538	5.2538
H13	2.1611	3.4157	3.9136	1.0842	2.1597	3.4218	4.4989	4.3068	2.9442	2.4841	4.3031	4.9972		5.5312	5.2237	3.0773	3.0773
H14	5.0344	4.3796	3.0141	4.6394	3.3739	2.2733	1.0810	2.1661	3.4151	6.1131	5.1475	2.9315	5.5312		2.6187	4.1113	4.1113
H15	5.7732	5.7421	4.6891	4.7628	3.4131	3.3591	2.1663	1.0802	2.2965	6.7928	6.7466	5.1002	5.2237	2.6187		2.6945	2.6945
H16	4.3071	4.8611	4.4036	3.0179	2.1826	3.1427	3.1159	2.1808	1.0952	5.1169	5.9287	5.2538	3.0773	4.1113	2.6945		1.7610
H17	4.3071	4.8611	4.4036	3.0179	2.1826	3.1427	3.1159	2.1808	1.0952	5.1169	5.9287	5.2538	3.0773	4.1113	2.6945	1.7610

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.690	C1	C2	H11	119.585
C1	C4	C5	118.792	C1	C4	H13	120.120
C2	C1	C4	120.612	C2	C1	H10	119.654
C2	C3	C6	118.642	C2	C3	H12	120.338
C3	C2	H11	119.724	C3	C6	C5	120.667
C3	C6	C7	131.217	C4	C1	H10	119.734
C4	C5	C6	120.596	C4	C5	C9	130.378
C5	C4	H13	121.088	C5	C6	C7	108.116
C5	C9	C8	102.294	C5	C9	H16	112.066
C5	C9	H17	112.066	C6	C3	H12	121.019
C6	C5	C9	109.026	C6	C7	C8	109.566
C6	C7	H14	124.406	C7	C8	C9	110.998
C7	C8	H15	126.127	C8	C7	H14	126.027
C8	C9	H16	111.740	C8	C9	H17	111.740
C9	C8	H15	122.875	H16	C9	H17	107.024

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)