CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-55.568447
Energy at 298.15K	-55.577036
HF Energy	-55.568447
Nuclear repulsion energy	194.226831

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3119	33.23
2	A'	3174	3093	44.48
3	A'	3171	3090	7.92
4	A'	3157	3077	58.67
5	A'	3144	3064	7.02
6	A'	3135	3055	4.77
7	A'	2986	2910	25.33
8	A'	1637	1595	1.87
9	A'	1614	1573	0.26
10	A'	1577	1537	1.19
11	A'	1485	1447	8.17
12	A'	1475	1438	3.30
13	A'	1464	1427	19.78
14	A'	1390	1354	1.67
15	A'	1347	1313	1.97
16	A'	1314	1280	0.72
17	A'	1248	1216	3.91
18	A'	1228	1197	1.33
19	A'	1189	1159	1.56
20	A'	1184	1154	0.05
21	A'	1134	1105	0.68
22	A'	1084	1056	1.92
23	A'	1026	1000	4.42
24	A'	953	929	12.61
25	A'	864	842	2.79
26	A'	837	815	2.10
27	A'	733	715	1.63
28	A'	601	585	1.57
29	A'	536	522	0.17
30	A'	382	372	1.56
31	A"	3021	2944	21.07
32	A"	1145	1116	2.73
33	A"	1008	983	3.29
34	A"	988	962	6.38
35	A"	976	951	2.42
36	A"	961	936	5.68
37	A"	900	877	0.45
38	A"	814	794	74.37
39	A"	754	735	17.66
40	A"	727	708	27.20
41	A"	564	549	5.44
42	A"	437	426	8.87
43	A"	402	392	5.03
44	A"	217	212	3.99
45	A"	200	194	0.51

Unscaled Zero Point Vibrational Energy (zpe) 30691.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 29908.5 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 B3LYP/CEP-121G

A	B	C
0.12302	0.05136	0.03648

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.315	-0.013	0.000
C2	-1.883	-1.363	0.000
C3	-0.503	-1.681	0.000
C4	-1.371	1.048	0.000
C5	0.000	0.737	0.000
C6	0.436	-0.625	0.000
C7	1.919	-0.636	0.000
C8	2.389	0.647	0.000
C9	1.229	1.648	0.000
H10	-3.380	0.213	0.000
H11	-2.620	-2.164	0.000
H12	-0.177	-2.719	0.000
H13	-1.711	2.083	0.000
H14	2.524	-1.539	0.000
H15	3.434	0.945	0.000
H16	1.259	2.307	0.882
H17	1.259	2.307	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4171	2.4628	1.4202	2.4335	2.8182	4.2800	4.7503	3.9143	1.0883	2.1723	3.4492	2.1808	5.0738	5.8279	4.3516	4.3516
C2	1.4171		1.4165	2.4646	2.8207	2.4335	3.8714	4.7215	4.3304	2.1731	1.0884	2.1800	3.4497	4.4107	5.7961	4.9113	4.9113
C3	2.4628	1.4165		2.8636	2.4696	1.4125	2.6378	3.7125	3.7524	3.4441	2.1716	1.0887	3.9526	3.0301	4.7319	4.4482	4.4482
C4	1.4202	2.4646	2.8636		1.4058	2.4627	3.6965	3.7815	2.6688	2.1752	3.4462	3.9522	1.0891	4.6759	4.8057	3.0466	3.0466
C5	2.4335	2.8207	2.4696	1.4058		1.4305	2.3602	2.3909	1.5300	3.4200	3.9090	3.4610	2.1769	3.3987	3.4398	2.1975	2.1975
C6	2.8182	2.4335	1.4125	2.4627	1.4305		1.4836	2.3312	2.4077	3.9065	3.4213	2.1818	3.4559	2.2792	3.3842	3.1711	3.1711
C7	4.2800	3.8714	2.6378	3.6965	2.3602	1.4836		1.3668	2.3861	5.3666	4.7895	2.9551	4.5360	1.0864	2.1895	3.1430	3.1430
C8	4.7503	4.7215	3.7125	3.7815	2.3909	2.3312	1.3668		1.5317	5.7850	5.7440	4.2329	4.3445	2.1903	1.0861	2.1934	2.1934
C9	3.9143	4.3304	3.7524	2.6688	1.5300	2.4077	2.3861	1.5317		4.8272	5.4173	4.5880	2.9728	3.4397	2.3133	1.1019	1.1019
H10	1.0883	2.1731	3.4441	2.1752	3.4200	3.9065	5.3666	5.7850	4.8272		2.4953	4.3426	2.5056	6.1580	6.8523	5.1654	5.1654
H11	2.1723	1.0884	2.1716	3.4462	3.9090	3.4213	4.7895	5.7440	5.4173	2.4953		2.5057	4.3426	5.1817	6.8053	5.9847	5.9847
H12	3.4492	2.1800	1.0887	3.9522	3.4610	2.1818	2.9551	4.2329	4.5880	4.3426	2.5057		5.0413	2.9473	5.1442	5.3015	5.3015
H13	2.1808	3.4497	3.9526	1.0891	2.1769	3.4559	4.5360	4.3445	2.9728	2.5056	4.3426	5.0413		5.5726	5.2691	3.1069	3.1069
H14	5.0738	4.4107	3.0301	4.6759	3.3987	2.2792	1.0864	2.1903	3.4397	6.1580	5.1817	2.9473	5.5726		2.6455	4.1438	4.1438
H15	5.8279	5.7961	4.7319	4.8057	3.4398	3.3842	2.1895	1.0861	2.3133	6.8523	6.8053	5.1442	5.2691	2.6455		2.7132	2.7132
H16	4.3516	4.9113	4.4482	3.0466	2.1975	3.1711	3.1430	2.1934	1.1019	5.1654	5.9847	5.3015	3.1069	4.1438	2.7132		1.7646
H17	4.3516	4.9113	4.4482	3.0466	2.1975	3.1711	3.1430	2.1934	1.1019	5.1654	5.9847	5.3015	3.1069	4.1438	2.7132	1.7646

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.712	C1	C2	H11	119.653
C1	C4	C5	118.880	C1	C4	H13	120.133
C2	C1	C4	120.603	C2	C1	H10	119.731
C2	C3	C6	118.679	C2	C3	H12	120.405
C3	C2	H11	119.635	C3	C6	C5	120.609
C3	C6	C7	131.225	C4	C1	H10	119.666
C4	C5	C6	120.517	C4	C5	C9	130.697
C5	C4	H13	120.987	C5	C6	C7	108.166
C5	C9	C8	102.684	C5	C9	H16	112.197
C5	C9	H17	112.197	C6	C3	H12	120.916
C6	C5	C9	108.786	C6	C7	C8	109.676
C6	C7	H14	124.236	C7	C8	C9	110.688
C7	C8	H15	126.030	C8	C7	H14	126.088
C8	C9	H16	111.748	C8	C9	H17	111.748
C9	C8	H15	123.282	H16	C9	H17	106.404

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	C	-0.169
3	C	-0.256
4	C	-0.229
5	C	0.164
6	C	0.148
7	C	-0.141
8	C	-0.116
9	C	-0.556
10	H	0.138
11	H	0.138
12	H	0.177
13	H	0.176
14	H	0.184
15	H	0.161
16	H	0.169
17	H	0.169

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

	x	y	z	Total
	0.416	0.590	0.000	0.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.453	0.632	0.000
y	0.632	-46.888	0.000
z	0.000	0.000	-57.632

Traceless
	x	y	z
x	3.807	0.632	0.000
y	0.632	6.154	0.000
z	0.000	0.000	-9.961

Polar
3z²-r²	-19.923
x²-y²	-1.564
xy	0.632
xz	0.000
yz	0.000

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

	x	y	z
x	19.272	1.786	0.000
y	1.786	16.561	0.000
z	0.000	0.000	6.909

<r²> (average value of r²) Å²

<r²>	235.894
(<r²>)^1/2	15.359

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₉H₈ (Indene)