CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-347.719731
Energy at 298.15K	-347.728047
HF Energy	-347.719731
Nuclear repulsion energy	392.874601

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3128	17.07
2	A'	3114	3105	8.27
3	A'	3110	3100	27.94
4	A'	3097	3087	33.97
5	A'	3085	3076	2.46
6	A'	3079	3070	7.39
7	A'	2939	2931	16.50
8	A'	1584	1579	1.75
9	A'	1572	1567	0.35
10	A'	1541	1537	1.39
11	A'	1450	1446	4.53
12	A'	1443	1439	4.92
13	A'	1399	1395	13.55
14	A'	1355	1351	1.42
15	A'	1314	1310	1.66
16	A'	1280	1276	0.91
17	A'	1210	1206	3.20
18	A'	1192	1188	1.82
19	A'	1157	1154	1.04
20	A'	1150	1146	0.43
21	A'	1106	1103	0.44
22	A'	1063	1059	1.25
23	A'	1013	1010	3.78
24	A'	924	921	10.45
25	A'	851	849	2.72
26	A'	823	820	1.47
27	A'	725	723	1.71
28	A'	590	588	1.35
29	A'	529	527	0.08
30	A'	379	378	1.32
31	A"	2953	2944	9.61
32	A"	1115	1111	1.62
33	A"	951	949	0.03
34	A"	930	927	0.00
35	A"	923	920	2.99
36	A"	905	902	4.21
37	A"	844	842	0.15
38	A"	761	759	42.02
39	A"	713	711	25.17
40	A"	685	683	13.37
41	A"	550	548	4.43
42	A"	416	415	8.09
43	A"	389	388	2.59
44	A"	208	207	2.76
45	A"	189	189	0.86

Unscaled Zero Point Vibrational Energy (zpe) 29871.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 29781.5 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 BLYP/cc-pVTZ

A	B	C
0.12527	0.05224	0.03712

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.293	-0.010	0.000
C2	-1.868	-1.347	0.000
C3	-0.503	-1.665	0.000
C4	-1.358	1.039	0.000
C5	0.000	0.730	0.000
C6	0.432	-0.621	0.000
C7	1.901	-0.632	0.000
C8	2.369	0.637	0.000
C9	1.223	1.630	0.000
H10	-3.358	0.217	0.000
H11	-2.608	-2.145	0.000
H12	-0.179	-2.704	0.000
H13	-1.697	2.074	0.000
H14	2.506	-1.534	0.000
H15	3.414	0.934	0.000
H16	1.253	2.293	0.879
H17	1.253	2.293	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4027	2.4378	1.4054	2.4097	2.7931	4.2398	4.7072	3.8793	1.0882	2.1582	3.4248	2.1675	5.0356	5.7846	4.3186	4.3186
C2	1.4027		1.4016	2.4394	2.7933	2.4120	3.8360	4.6788	4.2907	2.1593	1.0884	2.1670	3.4248	4.3782	5.7531	4.8743	4.8743
C3	2.4378	1.4016		2.8351	2.4469	1.4012	2.6162	3.6808	3.7187	3.4187	2.1589	1.0889	3.9246	3.0119	4.7002	4.4178	4.4178
C4	1.4054	2.4394	2.8351		1.3923	2.4409	3.6615	3.7484	2.6469	2.1624	3.4205	3.9241	1.0895	4.6421	4.7726	3.0265	3.0265
C5	2.4097	2.7933	2.4469	1.3923		1.4186	2.3381	2.3711	1.5178	3.3967	3.8817	3.4389	2.1648	3.3776	3.4199	2.1874	2.1874
C6	2.7931	2.4120	1.4012	2.4409	1.4186		1.4685	2.3099	2.3854	3.8813	3.4005	2.1708	3.4347	2.2661	3.3627	3.1524	3.1524
C7	4.2398	3.8360	2.6162	3.6615	2.3381	1.4685		1.3527	2.3607	5.3263	4.7556	2.9360	4.5017	1.0869	2.1771	3.1218	3.1218
C8	4.7072	4.6788	3.6808	3.7484	2.3711	2.3099	1.3527		1.5164	5.7423	5.7019	4.2022	4.3128	2.1759	1.0858	2.1819	2.1819
C9	3.8793	4.2907	3.7187	2.6469	1.5178	2.3854	2.3607	1.5164		4.7932	5.3777	4.5547	2.9534	3.4143	2.2992	1.1018	1.1018
H10	1.0882	2.1593	3.4187	2.1624	3.3967	3.8813	5.3263	5.7423	4.7932		2.4780	4.3168	2.4913	6.1196	6.8094	5.1322	5.1322
H11	2.1582	1.0884	2.1589	3.4205	3.8817	3.4005	4.7556	5.7019	5.3777	2.4780		2.4923	4.3162	5.1501	6.7630	5.9475	5.9475
H12	3.4248	2.1670	1.0889	3.9241	3.4389	2.1708	2.9360	4.2022	4.5547	4.3168	2.4923		5.0135	2.9288	5.1128	5.2719	5.2719
H13	2.1675	3.4248	3.9246	1.0895	2.1648	3.4347	4.5017	4.3128	2.9534	2.4913	4.3162	5.0135		5.5396	5.2368	3.0860	3.0860
H14	5.0356	4.3782	3.0119	4.6421	3.3776	2.2661	1.0869	2.1759	3.4143	6.1196	5.1501	2.9288	5.5396		2.6296	4.1221	4.1221
H15	5.7846	5.7531	4.7002	4.7726	3.4199	3.3627	2.1771	1.0858	2.2992	6.8094	6.7630	5.1128	5.2368	2.6296		2.7002	2.7002
H16	4.3186	4.8743	4.4178	3.0265	2.1874	3.1524	3.1218	2.1819	1.1018	5.1322	5.9475	5.2719	3.0860	4.1221	2.7002		1.7585
H17	4.3186	4.8743	4.4178	3.0265	2.1874	3.1524	3.1218	2.1819	1.1018	5.1322	5.9475	5.2719	3.0860	4.1221	2.7002	1.7585

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.755	C1	C2	H11	119.547
C1	C4	C5	118.932	C1	C4	H13	120.095
C2	C1	C4	120.614	C2	C1	H10	119.665
C2	C3	C6	118.758	C2	C3	H12	120.424
C3	C2	H11	119.698	C3	C6	C5	120.397
C3	C6	C7	131.455	C4	C1	H10	119.721
C4	C5	C6	120.544	C4	C5	C9	130.849
C5	C4	H13	120.973	C5	C6	C7	108.148
C5	C9	C8	102.786	C5	C9	H16	112.262
C5	C9	H17	112.262	C6	C3	H12	120.818
C6	C5	C9	108.608	C6	C7	C8	109.857
C6	C7	H14	124.261	C7	C8	C9	110.602
C7	C8	H15	126.104	C8	C7	H14	125.883
C8	C9	H16	111.915	C8	C9	H17	111.915
C9	C8	H15	123.294	H16	C9	H17	105.880

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.096
2	C	-0.099
3	C	-0.135
4	C	-0.131
5	C	0.119
6	C	0.083
7	C	-0.150
8	C	-0.115
9	C	-0.159
10	H	0.084
11	H	0.084
12	H	0.077
13	H	0.077
14	H	0.087
15	H	0.098
16	H	0.089
17	H	0.089

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

	x	y	z	Total
	0.446	0.558	0.000	0.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.349	0.565	0.000
y	0.565	-47.947	0.000
z	0.000	0.000	-56.969

Traceless
	x	y	z
x	3.109	0.565	0.000
y	0.565	5.212	0.000
z	0.000	0.000	-8.321

Polar
3z²-r²	-16.641
x²-y²	-1.402
xy	0.565
xz	0.000
yz	0.000

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

	x	y	z
x	20.252	1.759	0.000
y	1.759	16.915	0.000
z	0.000	0.000	7.638

<r²> (average value of r²) Å²

<r²>	296.494
(<r²>)^1/2	17.219

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)