CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-345.890614
Energy at 298.15K	-345.898952
HF Energy	-345.890614
Nuclear repulsion energy	397.488827

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3117	4.05
2	A'	3127	3093	2.84
3	A'	3122	3088	8.93
4	A'	3110	3076	12.53
5	A'	3099	3065	1.05
6	A'	3093	3059	3.80
7	A'	2955	2923	3.30
8	A'	1647	1629	2.00
9	A'	1623	1605	1.33
10	A'	1582	1565	0.39
11	A'	1472	1456	9.88
12	A'	1465	1449	5.32
13	A'	1415	1399	2.68
14	A'	1341	1327	6.96
15	A'	1332	1318	25.51
16	A'	1280	1266	0.87
17	A'	1233	1219	1.26
18	A'	1202	1189	6.00
19	A'	1155	1142	0.04
20	A'	1132	1120	0.04
21	A'	1100	1088	1.54
22	A'	1049	1038	2.44
23	A'	1032	1020	5.73
24	A'	960	949	12.82
25	A'	861	852	4.06
26	A'	837	828	1.83
27	A'	739	731	2.36
28	A'	593	587	1.58
29	A'	535	529	0.15
30	A'	379	375	1.45
31	A"	2984	2951	0.89
32	A"	1086	1074	1.87
33	A"	958	948	0.06
34	A"	930	920	2.38
35	A"	919	909	0.15
36	A"	897	887	6.08
37	A"	836	827	0.03
38	A"	764	756	37.80
39	A"	711	703	47.24
40	A"	684	677	5.83
41	A"	555	549	5.42
42	A"	412	408	8.71
43	A"	385	381	5.61
44	A"	207	205	4.08
45	A"	191	188	0.92

Unscaled Zero Point Vibrational Energy (zpe) 30067.5 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 29739.8 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 LSDA/cc-pVTZ

A	B	C
0.12807	0.05368	0.03809

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.262	-0.019	0.000
C2	-1.836	-1.339	0.000
C3	-0.487	-1.649	0.000
C4	-1.344	1.021	0.000
C5	0.000	0.721	0.000
C6	0.433	-0.613	0.000
C7	1.878	-0.615	0.000
C8	2.330	0.650	0.000
C9	1.194	1.607	0.000
H10	-3.331	0.203	0.000
H11	-2.576	-2.142	0.000
H12	-0.155	-2.690	0.000
H13	-1.686	2.059	0.000
H14	2.495	-1.514	0.000
H15	3.376	0.956	0.000
H16	1.216	2.276	0.879
H17	1.216	2.276	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3870	2.4101	1.3877	2.3799	2.7603	4.1830	4.6407	3.8190	1.0918	2.1462	3.4021	2.1569	4.9866	5.7215	4.2586	4.2586
C2	1.3870		1.3843	2.4110	2.7590	2.3825	3.7841	4.6164	4.2254	2.1475	1.0920	2.1566	3.4017	4.3345	5.6946	4.8118	4.8118
C3	2.4101	1.3843		2.8044	2.4191	1.3855	2.5813	3.6358	3.6637	3.3939	2.1463	1.0926	3.8976	2.9849	4.6590	4.3677	4.3677
C4	1.3877	2.4110	2.8044		1.3768	2.4145	3.6135	3.6926	2.6039	2.1496	3.3949	3.8970	1.0932	4.6005	4.7197	2.9829	2.9829
C5	2.3799	2.7590	2.4191	1.3768		1.4025	2.3046	2.3314	1.4866	3.3711	3.8509	3.4142	2.1530	3.3497	3.3839	2.1610	2.1610
C6	2.7603	2.3825	1.3855	2.4145	1.4025		1.4448	2.2787	2.3464	3.8520	3.3752	2.1586	3.4111	2.2499	3.3347	3.1197	3.1197
C7	4.1830	3.7841	2.5813	3.6135	2.3046	1.4448		1.3427	2.3245	5.2731	4.7085	2.9054	4.4560	1.0907	2.1704	3.0932	3.0932
C8	4.6407	4.6164	3.6358	3.6926	2.3314	2.2787	1.3427		1.4858	5.6790	5.6446	4.1629	4.2565	2.1701	1.0895	2.1586	2.1586
C9	3.8190	4.2254	3.6637	2.6039	1.4866	2.3464	2.3245	1.4858		4.7376	5.3161	4.5034	2.9151	3.3814	2.2768	1.1049	1.1049
H10	1.0918	2.1475	3.3939	2.1496	3.3711	3.8520	5.2731	5.6790	4.7376		2.4634	4.2959	2.4808	6.0739	6.7490	5.0741	5.0741
H11	2.1462	1.0920	2.1463	3.3949	3.8509	3.3752	4.7085	5.6446	5.3161	2.4634		2.4818	4.2948	5.1095	6.7096	5.8880	5.8880
H12	3.4021	2.1566	1.0926	3.8970	3.4142	2.1586	2.9054	4.1629	4.5034	4.2959	2.4818		4.9902	2.8993	5.0757	5.2263	5.2263
H13	2.1569	3.4017	3.8976	1.0932	2.1530	3.4111	4.4560	4.2565	2.9151	2.4808	4.2948	4.9902		5.5003	5.1805	3.0397	3.0397
H14	4.9866	4.3345	2.9849	4.6005	3.3497	2.2499	1.0907	2.1701	3.3814	6.0739	5.1095	2.8993	5.5003		2.6229	4.0958	4.0958
H15	5.7215	5.6946	4.6590	4.7197	3.3839	3.3347	2.1704	1.0895	2.2768	6.7490	6.7096	5.0757	5.1805	2.6229		2.6792	2.6792
H16	4.2586	4.8118	4.3677	2.9829	2.1610	3.1197	3.0932	2.1586	1.1049	5.0741	5.8880	5.2263	3.0397	4.0958	2.6792		1.7576
H17	4.2586	4.8118	4.3677	2.9829	2.1610	3.1197	3.0932	2.1586	1.1049	5.0741	5.8880	5.2263	3.0397	4.0958	2.6792	1.7576

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.839	C1	C2	H11	119.461
C1	C4	C5	118.826	C1	C4	H13	120.305
C2	C1	C4	120.664	C2	C1	H10	119.604
C2	C3	C6	118.675	C2	C3	H12	120.615
C3	C2	H11	119.700	C3	C6	C5	120.377
C3	C6	C7	131.559	C4	C1	H10	119.732
C4	C5	C6	120.619	C4	C5	C9	130.800
C5	C4	H13	120.869	C5	C6	C7	108.064
C5	C9	C8	103.316	C5	C9	H16	112.161
C5	C9	H17	112.161	C6	C3	H12	120.710
C6	C5	C9	108.581	C6	C7	C8	109.609
C6	C7	H14	124.500	C7	C8	C9	110.429
C7	C8	H15	126.028	C8	C7	H14	125.891
C8	C9	H16	112.016	C8	C9	H17	112.016
C9	C8	H15	123.543	H16	C9	H17	105.373

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.120
2	C	-0.128
3	C	-0.139
4	C	-0.136
5	C	0.092
6	C	0.062
7	C	-0.157
8	C	-0.163
9	C	-0.205
10	H	0.105
11	H	0.105
12	H	0.098
13	H	0.097
14	H	0.111
15	H	0.126
16	H	0.126
17	H	0.126

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

	x	y	z	Total
	0.479	0.680	0.000	0.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.218	0.700	0.000
y	0.700	-46.592	0.000
z	0.000	0.000	-56.807

Traceless
	x	y	z
x	3.482	0.700	0.000
y	0.700	5.921	0.000
z	0.000	0.000	-9.402

Polar
3z²-r²	-18.805
x²-y²	-1.626
xy	0.700
xz	0.000
yz	0.000

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

	x	y	z
x	19.848	1.720	0.000
y	1.720	16.698	0.000
z	0.000	0.000	7.617

<r²> (average value of r²) Å²

<r²>	289.553
(<r²>)^1/2	17.016

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)