CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-347.783234
Energy at 298.15K	-347.791737
HF Energy	-347.783234
Nuclear repulsion energy	393.378670

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3125	15.15
2	A'	3198	3102	5.56
3	A'	3195	3100	23.08
4	A'	3182	3087	30.05
5	A'	3171	3076	3.00
6	A'	3164	3069	4.72
7	A'	3016	2926	14.11
8	A'	1662	1612	2.33
9	A'	1645	1595	0.34
10	A'	1610	1562	0.48
11	A'	1490	1446	7.13
12	A'	1488	1444	7.87
13	A'	1408	1366	10.45
14	A'	1396	1354	1.34
15	A'	1346	1306	4.16
16	A'	1308	1269	0.13
17	A'	1245	1207	2.21
18	A'	1225	1188	2.32
19	A'	1178	1143	1.17
20	A'	1166	1131	0.01
21	A'	1123	1089	0.62
22	A'	1076	1044	1.43
23	A'	1043	1011	3.88
24	A'	958	929	9.58
25	A'	869	843	2.90
26	A'	842	817	1.51
27	A'	743	721	2.28
28	A'	601	583	1.49
29	A'	542	525	0.12
30	A'	387	375	1.24
31	A"	3045	2954	10.01
32	A"	1133	1099	1.34
33	A"	996	966	0.03
34	A"	966	937	1.28
35	A"	958	929	0.39
36	A"	935	907	3.66
37	A"	876	849	0.05
38	A"	789	765	35.82
39	A"	737	715	16.83
40	A"	711	690	10.15
41	A"	566	549	3.51
42	A"	430	417	6.88
43	A"	397	385	3.93
44	A"	213	207	3.06
45	A"	197	191	0.39

Unscaled Zero Point Vibrational Energy (zpe) 30722.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 29800.7 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.12558	0.05243	0.03724

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.289	-0.014	0.000
C2	-1.862	-1.348	0.000
C3	-0.498	-1.663	0.000
C4	-1.357	1.035	0.000
C5	0.000	0.728	0.000
C6	0.432	-0.619	0.000
C7	1.900	-0.627	0.000
C8	2.362	0.643	0.000
C9	1.215	1.627	0.000
H10	-3.358	0.212	0.000
H11	-2.603	-2.151	0.000
H12	-0.170	-2.705	0.000
H13	-1.698	2.074	0.000
H14	2.510	-1.531	0.000
H15	3.410	0.943	0.000
H16	1.244	2.292	0.883
H17	1.244	2.292	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4009	2.4347	1.4031	2.4063	2.7878	4.2342	4.6970	3.8699	1.0924	2.1603	3.4260	2.1698	5.0338	5.7790	4.3104	4.3104
C2	1.4009		1.3999	2.4359	2.7889	2.4074	3.8312	4.6696	4.2808	2.1613	1.0926	2.1697	3.4258	4.3765	5.7486	4.8659	4.8659
C3	2.4347	1.3999		2.8313	2.4426	1.3986	2.6130	3.6737	3.7101	3.4197	2.1606	1.0928	3.9246	3.0116	4.6976	4.4110	4.4110
C4	1.4031	2.4359	2.8313		1.3912	2.4364	3.6566	3.7393	2.6397	2.1637	3.4210	3.9242	1.0933	4.6413	4.7679	3.0209	3.0209
C5	2.4063	2.7889	2.4426	1.3912		1.4147	2.3339	2.3633	1.5120	3.3974	3.8814	3.4376	2.1662	3.3775	3.4169	2.1848	2.1848
C6	2.7878	2.4074	1.3986	2.4364	1.4147		1.4683	2.3054	2.3790	3.8802	3.4000	2.1714	3.4332	2.2697	3.3627	3.1482	3.1482
C7	4.2342	3.8312	2.6130	3.6566	2.3339	1.4683		1.3506	2.3559	5.3249	4.7545	2.9335	4.4987	1.0911	2.1779	3.1189	3.1189
C8	4.6970	4.6696	3.6737	3.7393	2.3633	2.3054	1.3506		1.5112	5.7359	5.6969	4.1972	4.3042	2.1791	1.0905	2.1791	2.1791
C9	3.8699	4.2808	3.7101	2.6397	1.5120	2.3790	2.3559	1.5112		4.7874	5.3720	4.5487	2.9470	3.4139	2.2989	1.1057	1.1057
H10	1.0924	2.1613	3.4197	2.1637	3.3974	3.8802	5.3249	5.7359	4.7874		2.4808	4.3217	2.4946	6.1219	6.8075	5.1269	5.1269
H11	2.1603	1.0926	2.1606	3.4210	3.8814	3.4000	4.7545	5.6969	5.3720	2.4808		2.4958	4.3208	5.1509	6.7625	5.9430	5.9430
H12	3.4260	2.1697	1.0928	3.9242	3.4376	2.1714	2.9335	4.1972	4.5487	4.3217	2.4958		5.0174	2.9258	5.1112	5.2677	5.2677
H13	2.1698	3.4258	3.9246	1.0933	2.1662	3.4332	4.4987	4.3042	2.9470	2.4946	4.3208	5.0174		5.5411	5.2313	3.0793	3.0793
H14	5.0338	4.3765	3.0116	4.6413	3.3775	2.2697	1.0911	2.1791	3.4139	6.1219	5.1509	2.9258	5.5411		2.6328	4.1230	4.1230
H15	5.7790	5.7486	4.6976	4.7679	3.4169	3.3627	2.1779	1.0905	2.2989	6.8075	6.7625	5.1112	5.2313	2.6328		2.7001	2.7001
H16	4.3104	4.8659	4.4110	3.0209	2.1848	3.1482	3.1189	2.1791	1.1057	5.1269	5.9430	5.2677	3.0793	4.1230	2.7001		1.7670
H17	4.3104	4.8659	4.4110	3.0209	2.1848	3.1482	3.1189	2.1791	1.1057	5.1269	5.9430	5.2677	3.0793	4.1230	2.7001	1.7670

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.752	C1	C2	H11	119.564
C1	C4	C5	118.896	C1	C4	H13	120.209
C2	C1	C4	120.619	C2	C1	H10	119.674
C2	C3	C6	118.696	C2	C3	H12	120.516
C3	C2	H11	119.684	C3	C6	C5	120.508
C3	C6	C7	131.402	C4	C1	H10	119.707
C4	C5	C6	120.530	C4	C5	C9	130.761
C5	C4	H13	120.896	C5	C6	C7	108.091
C5	C9	C8	102.837	C5	C9	H16	112.221
C5	C9	H17	112.221	C6	C3	H12	120.789
C6	C5	C9	108.710	C6	C7	C8	109.671
C6	C7	H14	124.295	C7	C8	C9	110.692
C7	C8	H15	125.960	C8	C7	H14	126.034
C8	C9	H16	111.823	C8	C9	H17	111.823
C9	C8	H15	123.348	H16	C9	H17	106.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.038
2	C	0.045
3	C	-0.009
4	C	-0.002
5	C	-0.090
6	C	0.068
7	C	0.048
8	C	-0.055
9	C	0.102
10	H	-0.034
11	H	-0.033
12	H	-0.049
13	H	-0.052
14	H	-0.042
15	H	-0.029
16	H	0.047
17	H	0.047

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

	x	y	z	Total
	0.439	0.554	0.000	0.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.469	0.589	0.000
y	0.589	-47.166	0.000
z	0.000	0.000	-56.346

Traceless
	x	y	z
x	3.287	0.589	0.000
y	0.589	5.241	0.000
z	0.000	0.000	-8.528

Polar
3z²-r²	-17.056
x²-y²	-1.303
xy	0.589
xz	0.000
yz	0.000

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

	x	y	z
x	18.727	1.688	0.000
y	1.688	15.964	0.000
z	0.000	0.000	5.908

<r²> (average value of r²) Å²

<r²>	295.258
(<r²>)^1/2	17.183

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)