CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-345.852610
Energy at 298.15K	-345.861200
HF Energy	-345.852610
Nuclear repulsion energy	393.309023

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3138	14.10
2	A'	3226	3113	2.70
3	A'	3216	3104	19.92
4	A'	3203	3090	23.60
5	A'	3192	3080	2.74
6	A'	3185	3074	2.24
7	A'	3049	2942	7.10
8	A'	1638	1580	2.01
9	A'	1627	1570	0.86
10	A'	1602	1546	1.10
11	A'	1514	1460	6.26
12	A'	1506	1453	6.06
13	A'	1482	1430	15.15
14	A'	1396	1347	2.55
15	A'	1360	1312	0.39
16	A'	1333	1286	1.01
17	A'	1261	1217	4.81
18	A'	1235	1191	0.50
19	A'	1217	1175	1.65
20	A'	1202	1160	0.71
21	A'	1163	1122	0.45
22	A'	1113	1074	1.23
23	A'	1048	1012	2.79
24	A'	941	908	9.64
25	A'	887	856	2.97
26	A'	859	829	1.34
27	A'	755	729	1.47
28	A'	623	602	1.37
29	A'	551	532	0.12
30	A'	390	376	1.56
31	A"	3079	2971	7.37
32	A"	1201	1159	1.68
33	A"	1021	985	0.05
34	A"	988	953	2.34
35	A"	974	939	0.02
36	A"	951	917	4.45
37	A"	890	858	0.28
38	A"	797	769	63.11
39	A"	748	722	29.45
40	A"	720	695	12.73
41	A"	571	551	6.34
42	A"	433	418	9.78
43	A"	403	389	5.74
44	A"	213	205	3.93
45	A"	195	188	1.47

Unscaled Zero Point Vibrational Energy (zpe) 31103.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 30012.1 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 B3LYP/3-21G

A	B	C
0.12550	0.05234	0.03719

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.290	0.003	0.000
C2	-1.873	-1.332	0.000
C3	-0.512	-1.657	0.000
C4	-1.351	1.046	0.000
C5	0.000	0.729	0.000
C6	0.423	-0.622	0.000
C7	1.898	-0.644	0.000
C8	2.374	0.617	0.000
C9	1.231	1.627	0.000
H10	-3.349	0.235	0.000
H11	-2.614	-2.124	0.000
H12	-0.193	-2.694	0.000
H13	-1.682	2.079	0.000
H14	2.489	-1.550	0.000
H15	3.415	0.910	0.000
H16	1.263	2.272	0.889
H17	1.263	2.272	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3988	2.4328	1.4031	2.4022	2.7846	4.2381	4.7048	3.8777	1.0839	2.1514	3.4159	2.1626	5.0249	5.7766	4.3083	4.3083
C2	1.3988		1.3997	2.4343	2.7849	2.4038	3.8340	4.6737	4.2891	2.1524	1.0841	2.1624	3.4159	4.3676	5.7440	4.8596	4.8596
C3	2.4328	1.3997		2.8298	2.4401	1.3947	2.6146	3.6748	3.7184	3.4101	2.1531	1.0843	3.9145	3.0026	4.6916	4.4020	4.4020
C4	1.4031	2.4343	2.8298		1.3874	2.4351	3.6621	3.7497	2.6466	2.1563	3.4117	3.9141	1.0847	4.6344	4.7676	3.0209	3.0209
C5	2.4022	2.7849	2.4401	1.3874		1.4158	2.3426	2.3771	1.5243	3.3851	3.8689	3.4277	2.1565	3.3742	3.4198	2.1834	2.1834
C6	2.7846	2.4038	1.3947	2.4351	1.4158		1.4752	2.3117	2.3905	3.8685	3.3880	2.1611	3.4244	2.2641	3.3613	3.1420	3.1420
C7	4.2381	3.8340	2.6146	3.6621	2.3426	1.4752		1.3480	2.3672	5.3204	4.7488	2.9287	4.4976	1.0814	2.1714	3.1137	3.1137
C8	4.7048	4.6737	3.6748	3.7497	2.3771	2.3117	1.3480		1.5256	5.7361	5.6918	4.1901	4.3113	2.1702	1.0809	2.1824	2.1824
C9	3.8777	4.2891	3.7184	2.6466	1.5243	2.3905	2.3672	1.5256		4.7870	5.3717	4.5498	2.9476	3.4171	2.2986	1.0984	1.0984
H10	1.0839	2.1524	3.4101	2.1563	3.3851	3.8685	5.3204	5.7361	4.7870		2.4706	4.3051	2.4856	6.1045	6.7975	5.1195	5.1195
H11	2.1514	1.0841	2.1531	3.4117	3.8689	3.3880	4.7488	5.6918	5.3717	2.4706		2.4866	4.3044	5.1349	6.7492	5.9281	5.9281
H12	3.4159	2.1624	1.0843	3.9141	3.4277	2.1611	2.9287	4.1901	4.5498	4.3051	2.4866		4.9988	2.9160	5.0998	5.2505	5.2505
H13	2.1626	3.4159	3.9145	1.0847	2.1565	3.4244	4.4976	4.3113	2.9476	2.4856	4.3044	4.9988		5.5279	5.2288	3.0821	3.0821
H14	5.0249	4.3676	3.0026	4.6344	3.3742	2.2641	1.0814	2.1702	3.4171	6.1045	5.1349	2.9160	5.5279		2.6286	4.1107	4.1107
H15	5.7766	5.7440	4.6916	4.7676	3.4198	3.3613	2.1714	1.0809	2.2986	6.7975	6.7492	5.0998	5.2288	2.6286		2.6972	2.6972
H16	4.3083	4.8596	4.4020	3.0209	2.1834	3.1420	3.1137	2.1824	1.0984	5.1195	5.9281	5.2505	3.0821	4.1107	2.6972		1.7776
H17	4.3083	4.8596	4.4020	3.0209	2.1834	3.1420	3.1137	2.1824	1.0984	5.1195	5.9281	5.2505	3.0821	4.1107	2.6972	1.7776

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.763	C1	C2	H11	119.577
C1	C4	C5	118.820	C1	C4	H13	120.211
C2	C1	C4	120.643	C2	C1	H10	119.679
C2	C3	C6	118.682	C2	C3	H12	120.509
C3	C2	H11	119.661	C3	C6	C5	120.489
C3	C6	C7	131.280	C4	C1	H10	119.678
C4	C5	C6	120.603	C4	C5	C9	130.665
C5	C4	H13	120.969	C5	C6	C7	108.230
C5	C9	C8	102.410	C5	C9	H16	111.683
C5	C9	H17	111.683	C6	C3	H12	120.809
C6	C5	C9	108.732	C6	C7	C8	109.850
C6	C7	H14	123.924	C7	C8	C9	110.778
C7	C8	H15	126.401	C8	C7	H14	126.227
C8	C9	H16	111.513	C8	C9	H17	111.513
C9	C8	H15	122.821	H16	C9	H17	108.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.182
3	C	-0.226
4	C	-0.227
5	C	0.054
6	C	0.029
7	C	-0.171
8	C	-0.166
9	C	-0.470
10	H	0.182
11	H	0.183
12	H	0.180
13	H	0.179
14	H	0.181
15	H	0.184
16	H	0.227
17	H	0.227

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

	x	y	z	Total
	0.418	0.547	0.000	0.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.928	0.669	0.000
y	0.669	-45.962	0.000
z	0.000	0.000	-57.603

Traceless
	x	y	z
x	4.854	0.669	0.000
y	0.669	6.303	0.000
z	0.000	0.000	-11.158

Polar
3z²-r²	-22.315
x²-y²	-0.966
xy	0.669
xz	0.000
yz	0.000

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

	x	y	z
x	16.933	1.602	0.000
y	1.602	14.454	0.000
z	0.000	0.000	4.260

<r²> (average value of r²) Å²

<r²>	295.085
(<r²>)^1/2	17.178

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₉H₈ (Indene)