CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-347.388118
Energy at 298.15K	-347.396615
HF Energy	-347.388118
Nuclear repulsion energy	395.265152

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3110	14.04
2	A'	3234	3086	4.51
3	A'	3230	3082	22.34
4	A'	3217	3070	26.40
5	A'	3206	3059	2.05
6	A'	3199	3053	4.45
7	A'	3054	2915	11.66
8	A'	1691	1614	2.50
9	A'	1675	1599	0.41
10	A'	1639	1565	0.34
11	A'	1516	1447	11.37
12	A'	1511	1442	5.63
13	A'	1439	1374	9.30
14	A'	1423	1358	1.23
15	A'	1371	1309	4.36
16	A'	1329	1268	0.09
17	A'	1267	1209	1.93
18	A'	1245	1188	3.09
19	A'	1194	1139	1.00
20	A'	1183	1129	0.02
21	A'	1142	1090	0.49
22	A'	1095	1045	1.20
23	A'	1059	1011	3.52
24	A'	977	932	9.35
25	A'	876	836	2.87
26	A'	848	810	1.49
27	A'	748	714	2.81
28	A'	604	576	1.64
29	A'	545	520	0.16
30	A'	389	371	1.33
31	A"	3089	2948	8.11
32	A"	1146	1094	1.70
33	A"	991	945	0.09
34	A"	967	923	1.90
35	A"	958	915	0.50
36	A"	936	894	4.45
37	A"	877	837	0.22
38	A"	790	754	50.56
39	A"	737	703	15.76
40	A"	712	679	13.23
41	A"	565	539	4.07
42	A"	427	408	6.48
43	A"	395	377	5.01
44	A"	213	203	3.44
45	A"	198	189	0.33

Unscaled Zero Point Vibrational Energy (zpe) 31084.1 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 29663.5 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 HSEh1PBE/6-31G**

A	B	C
0.12673	0.05294	0.03760

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.278	-0.014	0.000
C2	-1.853	-1.343	0.000
C3	-0.495	-1.657	0.000
C4	-1.351	1.030	0.000
C5	0.000	0.724	0.000
C6	0.431	-0.616	0.000
C7	1.892	-0.623	0.000
C8	2.350	0.642	0.000
C9	1.209	1.620	0.000
H10	-3.341	0.209	0.000
H11	-2.589	-2.141	0.000
H12	-0.168	-2.693	0.000
H13	-1.690	2.063	0.000
H14	2.500	-1.521	0.000
H15	3.391	0.943	0.000
H16	1.235	2.280	0.878
H17	1.235	2.280	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3949	2.4245	1.3969	2.3952	2.7754	4.2145	4.6744	3.8508	1.0860	2.1495	3.4100	2.1592	5.0099	5.7496	4.2872	4.2872
C2	1.3949		1.3937	2.4256	2.7759	2.3965	3.8133	4.6475	4.2599	2.1504	1.0862	2.1590	3.4098	4.3558	5.7202	4.8403	4.8403
C3	2.4245	1.3937		2.8202	2.4319	1.3927	2.6011	3.6571	3.6925	3.4034	2.1495	1.0865	3.9072	2.9974	4.6752	4.3885	4.3885
C4	1.3969	2.4256	2.8202		1.3854	2.4264	3.6402	3.7213	2.6267	2.1527	3.4047	3.9067	1.0871	4.6194	4.7429	3.0036	3.0036
C5	2.3952	2.7759	2.4319	1.3854		1.4082	2.3226	2.3512	1.5040	3.3806	3.8620	3.4213	2.1563	3.3601	3.3980	2.1716	2.1716
C6	2.7754	2.3965	1.3927	2.4264	1.4082		1.4610	2.2944	2.3671	3.8614	3.3833	2.1613	3.4175	2.2578	3.3455	3.1311	3.1311
C7	4.2145	3.8133	2.6011	3.6402	2.3226	1.4610		1.3449	2.3442	5.2988	4.7313	2.9203	4.4774	1.0846	2.1676	3.1026	3.1026
C8	4.6744	4.6475	3.6571	3.7213	2.3512	2.2944	1.3449		1.5028	5.7073	5.6690	4.1783	4.2828	2.1683	1.0839	2.1669	2.1669
C9	3.8508	4.2599	3.6925	2.6267	1.5040	2.3671	2.3442	1.5028		4.7632	5.3447	4.5267	2.9326	3.3958	2.2848	1.0988	1.0988
H10	1.0860	2.1504	3.4034	2.1527	3.3806	3.8614	5.2988	5.7073	4.7632		2.4680	4.3002	2.4823	6.0916	6.7719	5.0991	5.0991
H11	2.1495	1.0862	2.1495	3.4047	3.8620	3.3833	4.7313	5.6690	5.3447	2.4680		2.4832	4.2995	5.1261	6.7285	5.9111	5.9111
H12	3.4100	2.1590	1.0865	3.9067	3.4213	2.1613	2.9203	4.1783	4.5267	4.3002	2.4832		4.9938	2.9133	5.0877	5.2407	5.2407
H13	2.1592	3.4098	3.9072	1.0871	2.1563	3.4175	4.4774	4.2828	2.9326	2.4823	4.2995	4.9938		5.5139	5.2033	3.0622	3.0622
H14	5.0099	4.3558	2.9974	4.6194	3.3601	2.2578	1.0846	2.1683	3.3958	6.0916	5.1261	2.9133	5.5139		2.6206	4.1007	4.1007
H15	5.7496	5.7202	4.6752	4.7429	3.3980	3.3455	2.1676	1.0839	2.2848	6.7719	6.7285	5.0877	5.2033	2.6206		2.6841	2.6841
H16	4.2872	4.8403	4.3885	3.0036	2.1716	3.1311	3.1026	2.1669	1.0988	5.0991	5.9111	5.2407	3.0622	4.1007	2.6841		1.7562
H17	4.2872	4.8403	4.3885	3.0036	2.1716	3.1311	3.1026	2.1669	1.0988	5.0991	5.9111	5.2407	3.0622	4.1007	2.6841	1.7562

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.784	C1	C2	H11	119.554
C1	C4	C5	118.828	C1	C4	H13	120.235
C2	C1	C4	120.644	C2	C1	H10	119.657
C2	C3	C6	118.648	C2	C3	H12	120.528
C3	C2	H11	119.662	C3	C6	C5	120.512
C3	C6	C7	131.405	C4	C1	H10	119.699
C4	C5	C6	120.584	C4	C5	C9	130.714
C5	C4	H13	120.937	C5	C6	C7	108.083
C5	C9	C8	102.885	C5	C9	H16	112.156
C5	C9	H17	112.156	C6	C3	H12	120.824
C6	C5	C9	108.702	C6	C7	C8	109.642
C6	C7	H14	124.324	C7	C8	C9	110.688
C7	C8	H15	126.036	C8	C7	H14	126.034
C8	C9	H16	111.859	C8	C9	H17	111.859
C9	C8	H15	123.277	H16	C9	H17	106.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.128
3	C	-0.156
4	C	-0.149
5	C	0.032
6	C	0.059
7	C	-0.100
8	C	-0.144
9	C	-0.321
10	H	0.118
11	H	0.119
12	H	0.119
13	H	0.116
14	H	0.122
15	H	0.124
16	H	0.161
17	H	0.161

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

	x	y	z	Total
	0.436	0.566	0.000	0.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.912	0.609	0.000
y	0.609	-45.702	0.000
z	0.000	0.000	-55.801

Traceless
	x	y	z
x	3.839	0.609	0.000
y	0.609	5.654	0.000
z	0.000	0.000	-9.494

Polar
3z²-r²	-18.987
x²-y²	-1.210
xy	0.609
xz	0.000
yz	0.000

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

	x	y	z
x	17.805	1.651	0.000
y	1.651	15.246	0.000
z	0.000	0.000	5.400

<r²> (average value of r²) Å²

<r²>	291.992
(<r²>)^1/2	17.088

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)