CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-54.019437
Energy at 298.15K	-54.028308
HF Energy	-54.019437
Nuclear repulsion energy	195.446210

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3068	29.18
2	A'	3396	3050	45.49
3	A'	3388	3042	8.68
4	A'	3382	3037	52.50
5	A'	3369	3025	8.48
6	A'	3356	3014	1.07
7	A'	3227	2898	39.87
8	A'	1816	1630	1.98
9	A'	1791	1608	2.54
10	A'	1759	1579	0.80
11	A'	1620	1455	13.43
12	A'	1603	1440	7.81
13	A'	1585	1424	1.49
14	A'	1492	1340	3.41
15	A'	1439	1292	0.61
16	A'	1370	1230	0.93
17	A'	1348	1211	2.36
18	A'	1313	1179	0.57
19	A'	1260	1131	2.23
20	A'	1223	1098	0.68
21	A'	1207	1084	0.29
22	A'	1159	1041	1.31
23	A'	1108	995	4.37
24	A'	1015	911	9.90
25	A'	914	821	2.97
26	A'	882	792	1.60
27	A'	776	697	3.13
28	A'	624	560	1.82
29	A'	564	506	0.27
30	A'	400	359	1.25
31	A"	3269	2935	33.47
32	A"	1261	1132	3.56
33	A"	1116	1002	0.07
34	A"	1091	979	3.44
35	A"	1073	963	0.12
36	A"	1037	931	13.21
37	A"	988	887	0.71
38	A"	876	786	128.84
39	A"	808	726	0.30
40	A"	745	669	10.06
41	A"	585	526	6.52
42	A"	452	406	10.58
43	A"	420	377	3.85
44	A"	225	202	4.63
45	A"	208	187	1.18

Unscaled Zero Point Vibrational Energy (zpe) 32976.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 29612.6 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 HF/CEP-31G*

A	B	C
0.12459	0.05195	0.03691

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	-0.014	0.000
C2	-1.872	-1.355	0.000
C3	-0.500	-1.672	0.000
C4	-1.364	1.041	0.000
C5	0.000	0.730	0.000
C6	0.429	-0.620	0.000
C7	1.916	-0.629	0.000
C8	2.372	0.642	0.000
C9	1.221	1.642	0.000
H10	-3.357	0.209	0.000
H11	-2.605	-2.148	0.000
H12	-0.176	-2.703	0.000
H13	-1.702	2.067	0.000
H14	2.522	-1.522	0.000
H15	3.409	0.937	0.000
H16	1.250	2.287	0.880
H17	1.250	2.287	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4073	2.4474	1.4106	2.4175	2.7955	4.2608	4.7180	3.8912	1.0803	2.1559	3.4262	2.1654	5.0527	5.7885	4.3214	4.3214
C2	1.4073		1.4080	2.4487	2.8014	2.4150	3.8566	4.6900	4.3062	2.1565	1.0803	2.1661	3.4258	4.3973	5.7572	4.8767	4.8767
C3	2.4474	1.4080		2.8472	2.4533	1.4034	2.6315	3.6885	3.7341	3.4207	2.1578	1.0800	3.9277	3.0262	4.7005	4.4174	4.4174
C4	1.4106	2.4487	2.8472		1.3989	2.4438	3.6804	3.7569	2.6539	2.1601	3.4221	3.9273	1.0805	4.6549	4.7745	3.0266	3.0266
C5	2.4175	2.8014	2.4533	1.3989		1.4162	2.3488	2.3734	1.5241	3.3974	3.8817	3.4367	2.1647	3.3808	3.4158	2.1824	2.1824
C6	2.7955	2.4150	1.4034	2.4438	1.4162		1.4872	2.3171	2.3965	3.8757	3.3967	2.1685	3.4295	2.2793	3.3631	3.1465	3.1465
C7	4.2608	3.8566	2.6315	3.6804	2.3488	1.4872		1.3507	2.3746	5.3393	4.7691	2.9456	4.5121	1.0789	2.1644	3.1180	3.1180
C8	4.7180	4.6900	3.6885	3.7569	2.3734	2.3171	1.3507		1.5240	5.7455	5.7056	4.2048	4.3159	2.1690	1.0788	2.1767	2.1767
C9	3.8912	4.3062	3.7341	2.6539	1.5241	2.3965	2.3746	1.5240		4.7974	5.3852	4.5633	2.9541	3.4202	2.2988	1.0918	1.0918
H10	1.0803	2.1565	3.4207	2.1601	3.3974	3.8757	5.3393	5.7455	4.7974		2.4743	4.3121	2.4885	6.1289	6.8059	5.1304	5.1304
H11	2.1559	1.0803	2.1578	3.4221	3.8817	3.3967	4.7691	5.7056	5.3852	2.4743		2.4909	4.3109	5.1652	6.7596	5.9419	5.9419
H12	3.4262	2.1661	1.0800	3.9273	3.4367	2.1685	2.9456	4.2048	4.5633	4.3121	2.4909		5.0077	2.9457	5.1094	5.2635	5.2635
H13	2.1654	3.4258	3.9277	1.0805	2.1647	3.4295	4.5121	4.3159	2.9541	2.4885	4.3109	5.0077		5.5428	5.2349	3.0884	3.0884
H14	5.0527	4.3973	3.0262	4.6549	3.3808	2.2793	1.0789	2.1690	3.4202	6.1289	5.1652	2.9457	5.5428		2.6140	4.1107	4.1107
H15	5.7885	5.7572	4.7005	4.7745	3.4158	3.3631	2.1644	1.0788	2.2988	6.8059	6.7596	5.1094	5.2349	2.6140		2.6943	2.6943
H16	4.3214	4.8767	4.4174	3.0266	2.1824	3.1465	3.1180	2.1767	1.0918	5.1304	5.9419	5.2635	3.0884	4.1107	2.6943		1.7602
H17	4.3214	4.8767	4.4174	3.0266	2.1824	3.1465	3.1180	2.1767	1.0918	5.1304	5.9419	5.2635	3.0884	4.1107	2.6943	1.7602

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.758	C1	C2	H11	119.561
C1	C4	C5	118.739	C1	C4	H13	120.165
C2	C1	C4	120.684	C2	C1	H10	119.628
C2	C3	C6	118.405	C2	C3	H12	120.482
C3	C2	H11	119.680	C3	C6	C5	120.936
C3	C6	C7	131.094	C4	C1	H10	119.688
C4	C5	C6	120.477	C4	C5	C9	130.395
C5	C4	H13	121.097	C5	C6	C7	107.970
C5	C9	C8	102.277	C5	C9	H16	112.021
C5	C9	H17	112.021	C6	C3	H12	121.112
C6	C5	C9	109.128	C6	C7	C8	109.381
C6	C7	H14	124.546	C7	C8	C9	111.244
C7	C8	H15	125.602	C8	C7	H14	126.073
C8	C9	H16	111.571	C8	C9	H17	111.571
C9	C8	H15	123.154	H16	C9	H17	107.433

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.363
2	C	-0.367
3	C	-0.093
4	C	-0.104
5	C	-0.301
6	C	-0.197
7	C	-0.154
8	C	-0.451
9	C	0.037
10	H	0.278
11	H	0.277
12	H	0.304
13	H	0.302
14	H	0.306
15	H	0.297
16	H	0.115
17	H	0.115

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

	x	y	z	Total
	0.427	0.520	0.000	0.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.864	0.551	0.000
y	0.551	-46.389	0.000
z	0.000	0.000	-58.157

Traceless
	x	y	z
x	4.409	0.551	0.000
y	0.551	6.622	0.000
z	0.000	0.000	-11.031

Polar
3z²-r²	-22.061
x²-y²	-1.475
xy	0.551
xz	0.000
yz	0.000

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

	x	y	z
x	17.383	1.692	0.000
y	1.692	15.449	0.000
z	0.000	0.000	6.270

<r²> (average value of r²) Å²

<r²>	233.310
(<r²>)^1/2	15.275

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HF/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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)