CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-347.329543
Energy at 298.15K	-347.337804
HF Energy	-347.329543
Nuclear repulsion energy	391.965851

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3143	13.03
2	A'	3137	3119	4.91
3	A'	3133	3115	20.22
4	A'	3120	3102	26.91
5	A'	3109	3091	3.04
6	A'	3102	3084	4.81
7	A'	2957	2940	10.46
8	A'	1619	1610	2.05
9	A'	1600	1591	0.65
10	A'	1564	1555	0.49
11	A'	1450	1442	8.46
12	A'	1447	1438	4.46
13	A'	1391	1383	1.91
14	A'	1345	1337	11.36
15	A'	1317	1310	7.07
16	A'	1266	1259	0.03
17	A'	1215	1208	1.48
18	A'	1190	1183	4.36
19	A'	1143	1137	0.57
20	A'	1131	1125	0.00
21	A'	1092	1085	0.82
22	A'	1043	1037	1.70
23	A'	1019	1014	4.27
24	A'	946	940	10.32
25	A'	846	841	3.02
26	A'	821	816	1.56
27	A'	724	720	2.38
28	A'	583	579	1.55
29	A'	528	525	0.13
30	A'	377	375	1.33
31	A"	2990	2973	5.96
32	A"	1089	1082	1.36
33	A"	957	952	0.02
34	A"	924	919	1.93
35	A"	920	915	0.38
36	A"	894	889	2.76
37	A"	841	836	0.04
38	A"	761	756	34.76
39	A"	709	705	17.48
40	A"	687	683	10.14
41	A"	547	544	3.59
42	A"	412	409	6.80
43	A"	381	379	5.03
44	A"	206	204	3.48
45	A"	190	189	0.33

Unscaled Zero Point Vibrational Energy (zpe) 29941.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 29768.0 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 PBEPBE/cc-pVDZ

A	B	C
0.12456	0.05212	0.03700

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.296	-0.020	0.000
C2	-1.864	-1.359	0.000
C3	-0.494	-1.672	0.000
C4	-1.363	1.036	0.000
C5	0.000	0.731	0.000
C6	0.439	-0.621	0.000
C7	1.906	-0.624	0.000
C8	2.365	0.656	0.000
C9	1.213	1.633	0.000
H10	-3.373	0.205	0.000
H11	-2.608	-2.169	0.000
H12	-0.161	-2.721	0.000
H13	-1.709	2.081	0.000
H14	2.524	-1.532	0.000
H15	3.419	0.965	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	2.4159	2.8005	4.2451	4.7104	3.8790	1.0999	2.1717	3.4436	2.1815	5.0519	5.7996	4.3224	4.3224
C2	1.4070		1.4051	2.4464	2.8004	2.4179	3.8405	4.6849	4.2915	2.1728	1.1002	2.1812	3.4434	4.3914	5.7715	4.8817	4.8817
C3	2.4451	1.4051		2.8445	2.4542	1.4056	2.6190	3.6882	3.7202	3.4366	2.1713	1.1004	3.9454	3.0216	4.7192	4.4279	4.4279
C4	1.4087	2.4464	2.8445		1.3970	2.4486	3.6664	3.7481	2.6449	2.1747	3.4381	3.9449	1.1009	4.6591	4.7832	3.0276	3.0276
C5	2.4159	2.8004	2.4542	1.3970		1.4222	2.3386	2.3666	1.5114	3.4139	3.9005	3.4562	2.1778	3.3903	3.4272	2.1900	2.1900
C6	2.8005	2.4179	1.4056	2.4486	1.4222		1.4668	2.3118	2.3834	3.9004	3.4175	2.1835	3.4523	2.2753	3.3762	3.1604	3.1604
C7	4.2451	3.8405	2.6190	3.6664	2.3386	1.4668		1.3606	2.3606	5.3433	4.7709	2.9440	4.5150	1.0986	2.1943	3.1319	3.1319
C8	4.7104	4.6849	3.6882	3.7481	2.3666	2.3118	1.3606		1.5100	5.7561	5.7201	4.2177	4.3163	2.1945	1.0980	2.1848	2.1848
C9	3.8790	4.2915	3.7202	2.6449	1.5114	2.3834	2.3606	1.5100		4.8034	5.3903	4.5654	2.9565	3.4256	2.3049	1.1133	1.1133
H10	1.0999	2.1728	3.4366	2.1747	3.4139	3.9004	5.3433	5.7561	4.8034		2.4937	4.3450	2.5080	6.1474	6.8346	5.1441	5.1441
H11	2.1717	1.1002	2.1713	3.4381	3.9005	3.4175	4.7709	5.7201	5.3903	2.4937		2.5091	4.3442	5.1715	6.7933	5.9661	5.9661
H12	3.4436	2.1812	1.1004	3.9449	3.4562	2.1835	2.9440	4.2177	4.5654	4.3450	2.5091		5.0458	2.9360	5.1381	5.2916	5.2916
H13	2.1815	3.4434	3.9454	1.1009	2.1778	3.4523	4.5150	4.3163	2.9565	2.5080	4.3442	5.0458		5.5656	5.2484	3.0863	3.0863
H14	5.0519	4.3914	3.0216	4.6591	3.3903	2.2753	1.0986	2.1945	3.4256	6.1474	5.1715	2.9360	5.5656		2.6526	4.1425	4.1425
H15	5.7996	5.7715	4.7192	4.7832	3.4272	3.3762	2.1943	1.0980	2.3049	6.8346	6.7933	5.1381	5.2484	2.6526		2.7089	2.7089
H16	4.3224	4.8817	4.4279	3.0276	2.1900	3.1604	3.1319	2.1848	1.1133	5.1441	5.9661	5.2916	3.0863	4.1425	2.7089		1.7748
H17	4.3224	4.8817	4.4279	3.0276	2.1900	3.1604	3.1319	2.1848	1.1133	5.1441	5.9661	5.2916	3.0863	4.1425	2.7089	1.7748

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.799	C1	C2	H11	119.541
C1	C4	C5	118.869	C1	C4	H13	120.241
C2	C1	C4	120.645	C2	C1	H10	119.662
C2	C3	C6	118.695	C2	C3	H12	120.563
C3	C2	H11	119.660	C3	C6	C5	120.422
C3	C6	C7	131.501	C4	C1	H10	119.693
C4	C5	C6	120.569	C4	C5	C9	130.798
C5	C4	H13	120.890	C5	C6	C7	108.076
C5	C9	C8	103.119	C5	C9	H16	112.209
C5	C9	H17	112.209	C6	C3	H12	120.741
C6	C5	C9	108.633	C6	C7	C8	109.645
C6	C7	H14	124.350	C7	C8	C9	110.527
C7	C8	H15	126.048	C8	C7	H14	126.005
C8	C9	H16	111.890	C8	C9	H17	111.890
C9	C8	H15	123.426	H16	C9	H17	105.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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	0.077
7	C	0.038
8	C	-0.063
9	C	0.063
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
	0.449	0.620	0.000	0.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.246	0.683	0.000
y	0.683	-46.829	0.000
z	0.000	0.000	-56.345

Traceless
	x	y	z
x	3.341	0.683	0.000
y	0.683	5.466	0.000
z	0.000	0.000	-8.808

Polar
3z²-r²	-17.615
x²-y²	-1.417
xy	0.683
xz	0.000
yz	0.000

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

	x	y	z
x	19.477	1.750	0.000
y	1.750	16.365	0.000
z	0.000	0.000	6.005

<r²> (average value of r²) Å²

<r²>	296.929
(<r²>)^1/2	17.232

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)