CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-347.329547
Energy at 298.15K	-347.337807
HF Energy	-347.329547
Nuclear repulsion energy	391.975997

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3142	12.77
2	A'	3135	3117	5.14
3	A'	3133	3114	20.60
4	A'	3120	3101	26.57
5	A'	3108	3090	2.42
6	A'	3101	3083	5.34
7	A'	2957	2940	10.47
8	A'	1620	1611	2.08
9	A'	1600	1591	0.64
10	A'	1564	1555	0.48
11	A'	1450	1442	8.30
12	A'	1447	1438	4.58
13	A'	1391	1383	1.93
14	A'	1345	1337	11.39
15	A'	1317	1309	7.10
16	A'	1266	1259	0.03
17	A'	1215	1208	1.45
18	A'	1189	1182	4.35
19	A'	1143	1137	0.55
20	A'	1131	1124	0.00
21	A'	1091	1085	0.84
22	A'	1042	1036	1.70
23	A'	1019	1013	4.28
24	A'	946	940	10.30
25	A'	846	841	3.01
26	A'	821	816	1.57
27	A'	724	720	2.40
28	A'	583	580	1.54
29	A'	528	525	0.13
30	A'	377	375	1.32
31	A"	2990	2973	5.95
32	A"	1088	1081	1.37
33	A"	957	952	0.02
34	A"	923	918	1.83
35	A"	919	914	0.50
36	A"	894	888	2.71
37	A"	840	835	0.06
38	A"	760	756	34.30
39	A"	709	705	17.87
40	A"	686	682	10.09
41	A"	547	544	3.64
42	A"	411	409	6.81
43	A"	381	379	5.04
44	A"	206	204	3.51
45	A"	190	189	0.33

Unscaled Zero Point Vibrational Energy (zpe) 29934.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 29761.2 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.12456	0.05213	0.03701

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.296	-0.019	0.000
C2	-1.864	-1.358	0.000
C3	-0.495	-1.672	0.000
C4	-1.363	1.036	0.000
C5	0.000	0.732	0.000
C6	0.439	-0.621	0.000
C7	1.905	-0.625	0.000
C8	2.365	0.656	0.000
C9	1.214	1.632	0.000
H10	-3.373	0.205	0.000
H11	-2.609	-2.168	0.000
H12	-0.161	-2.721	0.000
H13	-1.709	2.082	0.000
H14	2.523	-1.533	0.000
H15	3.419	0.964	0.000
H16	1.239	2.304	0.887
H17	1.239	2.304	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4070	2.4451	1.4087	2.4157	2.8003	4.2450	4.7102	3.8789	1.0999	2.1716	3.4436	2.1815	5.0516	5.7994	4.3224	4.3224
C2	1.4070		1.4050	2.4464	2.8003	2.4177	3.8402	4.6845	4.2912	2.1728	1.1001	2.1811	3.4434	4.3909	5.7711	4.8814	4.8814
C3	2.4451	1.4050		2.8446	2.4542	1.4055	2.6188	3.6878	3.7200	3.4366	2.1713	1.1004	3.9455	3.0212	4.7188	4.4276	4.4276
C4	1.4087	2.4464	2.8446		1.3970	2.4486	3.6666	3.7482	2.6449	2.1746	3.4380	3.9450	1.1009	4.6592	4.7833	3.0277	3.0277
C5	2.4157	2.8003	2.4542	1.3970		1.4223	2.3388	2.3667	1.5113	3.4137	3.9003	3.4562	2.1778	3.3905	3.4273	2.1899	2.1899
C6	2.8003	2.4177	1.4055	2.4486	1.4223		1.4668	2.3117	2.3832	3.9002	3.4172	2.1834	3.4523	2.2753	3.3760	3.1600	3.1600
C7	4.2450	3.8402	2.6188	3.6666	2.3388	1.4668		1.3606	2.3605	5.3432	4.7706	2.9436	4.5152	1.0986	2.1942	3.1317	3.1317
C8	4.7102	4.6845	3.6878	3.7482	2.3667	2.3117	1.3606		1.5100	5.7560	5.7197	4.2172	4.3165	2.1945	1.0980	2.1846	2.1846
C9	3.8789	4.2912	3.7200	2.6449	1.5113	2.3832	2.3605	1.5100		4.8034	5.3900	4.5650	2.9567	3.4255	2.3049	1.1133	1.1133
H10	1.0999	2.1728	3.4366	2.1746	3.4137	3.9002	5.3432	5.7560	4.8034		2.4936	4.3450	2.5081	6.1472	6.8345	5.1442	5.1442
H11	2.1716	1.1001	2.1713	3.4380	3.9003	3.4172	4.7706	5.7197	5.3900	2.4936		2.5091	4.3441	5.1710	6.7929	5.9659	5.9659
H12	3.4436	2.1811	1.1004	3.9450	3.4562	2.1834	2.9436	4.2172	4.5650	4.3450	2.5091		5.0459	2.9354	5.1376	5.2912	5.2912
H13	2.1815	3.4434	3.9455	1.1009	2.1778	3.4523	4.5152	4.3165	2.9567	2.5081	4.3441	5.0459		5.5657	5.2486	3.0866	3.0866
H14	5.0516	4.3909	3.0212	4.6592	3.3905	2.2753	1.0986	2.1945	3.4255	6.1472	5.1710	2.9354	5.5657		2.6525	4.1423	4.1423
H15	5.7994	5.7711	4.7188	4.7833	3.4273	3.3760	2.1942	1.0980	2.3049	6.8345	6.7929	5.1376	5.2486	2.6525		2.7088	2.7088
H16	4.3224	4.8814	4.4276	3.0277	2.1899	3.1600	3.1317	2.1846	1.1133	5.1442	5.9659	5.2912	3.0866	4.1423	2.7088		1.7750
H17	4.3224	4.8814	4.4276	3.0277	2.1899	3.1600	3.1317	2.1846	1.1133	5.1442	5.9659	5.2912	3.0866	4.1423	2.7088	1.7750

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.804	C1	C2	H11	119.530
C1	C4	C5	118.861	C1	C4	H13	120.249
C2	C1	C4	120.649	C2	C1	H10	119.662
C2	C3	C6	118.688	C2	C3	H12	120.568
C3	C2	H11	119.666	C3	C6	C5	120.429
C3	C6	C7	131.481	C4	C1	H10	119.689
C4	C5	C6	120.569	C4	C5	C9	130.814
C5	C4	H13	120.889	C5	C6	C7	108.089
C5	C9	C8	103.132	C5	C9	H16	112.209
C5	C9	H17	112.209	C6	C3	H12	120.744
C6	C5	C9	108.617	C6	C7	C8	109.636
C6	C7	H14	124.350	C7	C8	C9	110.526
C7	C8	H15	126.042	C8	C7	H14	126.014
C8	C9	H16	111.877	C8	C9	H17	111.877
C9	C8	H15	123.432	H16	C9	H17	105.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.027
2	C	0.033
3	C	-0.024
4	C	-0.018
5	C	-0.078
6	C	0.076
7	C	0.038
8	C	-0.063
9	C	0.064
10	H	-0.024
11	H	-0.023
12	H	-0.040
13	H	-0.043
14	H	-0.034
15	H	-0.020
16	H	0.063
17	H	0.063

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

	x	y	z	Total
	0.450	0.620	0.000	0.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.245	0.682	0.000
y	0.682	-46.830	0.000
z	0.000	0.000	-56.344

Traceless
	x	y	z
x	3.342	0.682	0.000
y	0.682	5.464	0.000
z	0.000	0.000	-8.806

Polar
3z²-r²	-17.613
x²-y²	-1.415
xy	0.682
xz	0.000
yz	0.000

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

	x	y	z
x	19.476	1.749	0.000
y	1.749	16.362	0.000
z	0.000	0.000	6.005

<r²> (average value of r²) Å²

<r²>	296.911
(<r²>)^1/2	17.231

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)