CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-55.544106
Energy at 298.15K	-55.552607
HF Energy	-55.544106
Nuclear repulsion energy	193.162388

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3130	24.84
2	A'	3205	3104	39.49
3	A'	3198	3097	4.68
4	A'	3187	3086	46.36
5	A'	3173	3072	8.46
6	A'	3157	3057	0.24
7	A'	3030	2934	26.78
8	A'	1653	1601	1.79
9	A'	1631	1579	0.26
10	A'	1593	1542	1.05
11	A'	1490	1443	10.25
12	A'	1479	1432	6.02
13	A'	1457	1411	16.18
14	A'	1407	1363	1.70
15	A'	1359	1316	4.44
16	A'	1317	1276	0.19
17	A'	1252	1212	3.04
18	A'	1235	1196	2.55
19	A'	1188	1151	1.32
20	A'	1182	1145	0.06
21	A'	1133	1098	0.98
22	A'	1082	1047	2.96
23	A'	1034	1001	4.93
24	A'	959	929	12.96
25	A'	859	832	3.35
26	A'	832	806	2.02
27	A'	733	709	2.59
28	A'	591	573	1.73
29	A'	534	517	0.27
30	A'	377	365	1.39
31	A"	3071	2974	29.79
32	A"	1143	1107	4.89
33	A"	1038	1005	1.00
34	A"	1014	982	13.74
35	A"	994	963	1.20
36	A"	964	933	6.52
37	A"	912	883	0.00
38	A"	821	795	146.72
39	A"	759	735	0.70
40	A"	723	700	28.72
41	A"	560	542	7.46
42	A"	431	418	12.94
43	A"	399	387	6.18
44	A"	217	210	5.42
45	A"	200	194	0.66

Unscaled Zero Point Vibrational Energy (zpe) 30901.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 29924.7 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 B3LYP/CEP-31G

A	B	C
0.12145	0.05084	0.03608

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.327	-0.017	0.000
C2	-1.890	-1.375	0.000
C3	-0.501	-1.695	0.000
C4	-1.381	1.053	0.000
C5	0.000	0.742	0.000
C6	0.441	-0.629	0.000
C7	1.930	-0.637	0.000
C8	2.399	0.659	0.000
C9	1.231	1.659	0.000
H10	-3.397	0.206	0.000
H11	-2.630	-2.180	0.000
H12	-0.172	-2.737	0.000
H13	-1.725	2.091	0.000
H14	2.542	-1.540	0.000
H15	3.446	0.963	0.000
H16	1.260	2.320	0.887
H17	1.260	2.320	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4263	2.4790	1.4284	2.4474	2.8345	4.3017	4.7736	3.9330	1.0934	2.1837	3.4694	2.1921	5.1006	5.8554	4.3719	4.3719
C2	1.4263		1.4247	2.4812	2.8378	2.4472	3.8907	4.7466	4.3526	2.1843	1.0934	2.1918	3.4697	4.4343	5.8256	4.9358	4.9358
C3	2.4790	1.4247		2.8858	2.4880	1.4226	2.6519	3.7355	3.7749	3.4637	2.1831	1.0926	3.9786	3.0469	4.7589	4.4732	4.4732
C4	1.4284	2.4812	2.8858		1.4159	2.4804	3.7179	3.8005	2.6818	2.1866	3.4661	3.9783	1.0929	4.7025	4.8282	3.0606	3.0606
C5	2.4474	2.8378	2.4880	1.4159		1.4406	2.3722	2.4002	1.5351	3.4389	3.9312	3.4830	2.1899	3.4156	3.4532	2.2056	2.2056
C6	2.8345	2.4472	1.4226	2.4804	1.4406		1.4892	2.3438	2.4208	3.9278	3.4402	2.1947	3.4774	2.2893	3.4008	3.1869	3.1869
C7	4.3017	3.8907	2.6519	3.7179	2.3722	1.4892		1.3782	2.3996	5.3934	4.8142	2.9714	4.5610	1.0905	2.2038	3.1589	3.1589
C8	4.7736	4.7466	3.7355	3.8005	2.4002	2.3438	1.3782		1.5368	5.8134	5.7749	4.2594	4.3655	2.2038	1.0904	2.2003	2.2003
C9	3.9330	4.3526	3.7749	2.6818	1.5351	2.4208	2.3996	1.5368		4.8509	5.4447	4.6141	2.9881	3.4566	2.3215	1.1067	1.1067
H10	1.0934	2.1843	3.4637	2.1866	3.4389	3.9278	5.3934	5.8134	4.8509		2.5061	4.3656	2.5192	6.1897	6.8848	5.1907	5.1907
H11	2.1837	1.0934	2.1831	3.4661	3.9312	3.4402	4.8142	5.7749	5.4447	2.5061		2.5201	4.3653	5.2109	6.8407	6.0140	6.0140
H12	3.4694	2.1918	1.0926	3.9783	3.4830	2.1947	2.9714	4.2594	4.6141	4.3656	2.5201		5.0711	2.9658	5.1748	5.3300	5.3300
H13	2.1921	3.4697	3.9786	1.0929	2.1899	3.4774	4.5610	4.3655	2.9881	2.5192	4.3653	5.0711		5.6024	5.2930	3.1228	3.1228
H14	5.1006	4.4343	3.0469	4.7025	3.4156	2.2893	1.0905	2.2038	3.4566	6.1897	5.2109	2.9658	5.6024		2.6612	4.1627	4.1627
H15	5.8554	5.8256	4.7589	4.8282	3.4532	3.4008	2.2038	1.0904	2.3215	6.8848	6.8407	5.1748	5.2930	2.6612		2.7217	2.7217
H16	4.3719	4.9358	4.4732	3.0606	2.2056	3.1869	3.1589	2.2003	1.1067	5.1907	6.0140	5.3300	3.1228	4.1627	2.7217		1.7739
H17	4.3719	4.9358	4.4732	3.0606	2.2056	3.1869	3.1589	2.2003	1.1067	5.1907	6.0140	5.3300	3.1228	4.1627	2.7217	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	120.808	C1	C2	H11	119.557
C1	C4	C5	118.735	C1	C4	H13	120.204
C2	C1	C4	120.724	C2	C1	H10	119.617
C2	C3	C6	118.519	C2	C3	H12	120.516
C3	C2	H11	119.635	C3	C6	C5	120.679
C3	C6	C7	131.205	C4	C1	H10	119.659
C4	C5	C6	120.535	C4	C5	C9	130.629
C5	C4	H13	121.060	C5	C6	C7	108.116
C5	C9	C8	102.768	C5	C9	H16	112.185
C5	C9	H17	112.185	C6	C3	H12	120.965
C6	C5	C9	108.837	C6	C7	C8	109.589
C6	C7	H14	124.379	C7	C8	C9	110.691
C7	C8	H15	126.038	C8	C7	H14	126.033
C8	C9	H16	111.649	C8	C9	H17	111.649
C9	C8	H15	123.271	H16	C9	H17	106.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.345
2	C	-0.354
3	C	-0.169
4	C	-0.186
5	C	-0.154
6	C	-0.073
7	C	-0.215
8	C	-0.427
9	C	-0.160
10	H	0.271
11	H	0.272
12	H	0.309
13	H	0.308
14	H	0.322
15	H	0.303
16	H	0.149
17	H	0.149

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.386	0.610	0.000	0.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.373	0.695	0.000
y	0.695	-45.867	0.000
z	0.000	0.000	-57.368

Traceless
	x	y	z
x	4.245	0.695	0.000
y	0.695	6.504	0.000
z	0.000	0.000	-10.749

Polar
3z²-r²	-21.497
x²-y²	-1.506
xy	0.695
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	18.694	1.798	0.000
y	1.798	15.872	0.000
z	0.000	0.000	5.904

<r²> (average value of r²) Å²

<r²>	237.605
(<r²>)^1/2	15.414

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)