CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-347.347568
Energy at 298.15K	-347.356078
HF Energy	-347.347568
Nuclear repulsion energy	395.176319

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3112	15.06
2	A'	3241	3089	4.92
3	A'	3235	3083	23.12
4	A'	3222	3071	28.01
5	A'	3211	3060	2.77
6	A'	3204	3054	4.06
7	A'	3060	2917	11.32
8	A'	1696	1616	2.57
9	A'	1680	1601	0.40
10	A'	1645	1568	0.31
11	A'	1522	1451	11.25
12	A'	1517	1446	5.81
13	A'	1459	1391	9.59
14	A'	1428	1361	1.30
15	A'	1376	1311	3.90
16	A'	1336	1274	0.14
17	A'	1273	1213	2.20
18	A'	1252	1193	2.76
19	A'	1200	1144	1.16
20	A'	1190	1134	0.03
21	A'	1147	1093	0.48
22	A'	1099	1048	1.20
23	A'	1063	1013	3.46
24	A'	982	936	9.37
25	A'	877	836	2.80
26	A'	850	810	1.45
27	A'	749	714	2.87
28	A'	603	575	1.65
29	A'	545	520	0.17
30	A'	389	370	1.35
31	A"	3094	2949	8.22
32	A"	1157	1103	1.74
33	A"	989	943	0.13
34	A"	966	921	1.04
35	A"	962	916	1.87
36	A"	938	894	3.88
37	A"	879	838	0.36
38	A"	791	754	53.46
39	A"	739	704	16.73
40	A"	712	679	14.56
41	A"	565	538	4.36
42	A"	428	408	6.83
43	A"	396	377	4.93
44	A"	213	203	3.46
45	A"	198	188	0.41

Unscaled Zero Point Vibrational Energy (zpe) 31170.8 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 29708.9 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 PBE1PBE/6-31G**

A	B	C
0.12669	0.05291	0.03758

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.279	-0.015	0.000
C2	-1.853	-1.343	0.000
C3	-0.495	-1.657	0.000
C4	-1.351	1.030	0.000
C5	0.000	0.724	0.000
C6	0.431	-0.616	0.000
C7	1.893	-0.623	0.000
C8	2.350	0.642	0.000
C9	1.209	1.620	0.000
H10	-3.342	0.209	0.000
H11	-2.589	-2.143	0.000
H12	-0.168	-2.694	0.000
H13	-1.691	2.064	0.000
H14	2.500	-1.522	0.000
H15	3.392	0.944	0.000
H16	1.236	2.281	0.879
H17	1.236	2.281	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3951	2.4247	1.3970	2.3956	2.7758	4.2155	4.6753	3.8518	1.0867	2.1504	3.4108	2.1598	5.0111	5.7512	4.2888	4.2888
C2	1.3951		1.3939	2.4258	2.7763	2.3969	3.8142	4.6483	4.2610	2.1514	1.0869	2.1596	3.4107	4.3568	5.7219	4.8420	4.8420
C3	2.4247	1.3939		2.8202	2.4319	1.3928	2.6017	3.6575	3.6933	3.4045	2.1503	1.0873	3.9079	2.9980	4.6764	4.3897	4.3897
C4	1.3970	2.4258	2.8202		1.3856	2.4264	3.6408	3.7219	2.6273	2.1533	3.4057	3.9074	1.0878	4.6205	4.7442	3.0050	3.0050
C5	2.3956	2.7763	2.4319	1.3856		1.4080	2.3229	2.3516	1.5046	3.3816	3.8631	3.4220	2.1571	3.3611	3.3991	2.1730	2.1730
C6	2.7758	2.3969	1.3928	2.4264	1.4080		1.4616	2.2947	2.3678	3.8625	3.3842	2.1621	3.4181	2.2588	3.3467	3.1323	3.1323
C7	4.2155	3.8142	2.6017	3.6408	2.3229	1.4616		1.3449	2.3449	5.3005	4.7327	2.9213	4.4785	1.0854	2.1684	3.1037	3.1037
C8	4.6753	4.6483	3.6575	3.7219	2.3516	2.2947	1.3449		1.5033	5.7088	5.6703	4.1792	4.2838	2.1692	1.0847	2.1678	2.1678
C9	3.8518	4.2610	3.6933	2.6273	1.5046	2.3678	2.3449	1.5033		4.7646	5.3465	4.5282	2.9333	3.3974	2.2856	1.0996	1.0996
H10	1.0867	2.1514	3.4045	2.1533	3.3816	3.8625	5.3005	5.7088	4.7646		2.4695	4.3018	2.4829	6.0936	6.7741	5.1010	5.1010
H11	2.1504	1.0869	2.1503	3.4057	3.8631	3.3842	4.7327	5.6703	5.3465	2.4695		2.4836	4.3011	5.1273	6.7307	5.9135	5.9135
H12	3.4108	2.1596	1.0873	3.9074	3.4220	2.1621	2.9213	4.1792	4.5282	4.3018	2.4836		4.9951	2.9138	5.0894	5.2427	5.2427
H13	2.1598	3.4107	3.9079	1.0878	2.1571	3.4181	4.4785	4.2838	2.9333	2.4829	4.3011	4.9951		5.5156	5.2047	3.0635	3.0635
H14	5.0111	4.3568	2.9980	4.6205	3.3611	2.2588	1.0854	2.1692	3.3974	6.0936	5.1273	2.9138	5.5156		2.6221	4.1026	4.1026
H15	5.7512	5.7219	4.6764	4.7442	3.3991	3.3467	2.1684	1.0847	2.2856	6.7741	6.7307	5.0894	5.2047	2.6221		2.6849	2.6849
H16	4.2888	4.8420	4.3897	3.0050	2.1730	3.1323	3.1037	2.1678	1.0996	5.1010	5.9135	5.2427	3.0635	4.1026	2.6849		1.7578
H17	4.2888	4.8420	4.3897	3.0050	2.1730	3.1323	3.1037	2.1678	1.0996	5.1010	5.9135	5.2427	3.0635	4.1026	2.6849	1.7578

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.772	C1	C2	H11	119.573
C1	C4	C5	118.839	C1	C4	H13	120.224
C2	C1	C4	120.634	C2	C1	H10	119.674
C2	C3	C6	118.659	C2	C3	H12	120.502
C3	C2	H11	119.655	C3	C6	C5	120.517
C3	C6	C7	131.402	C4	C1	H10	119.693
C4	C5	C6	120.579	C4	C5	C9	130.697
C5	C4	H13	120.937	C5	C6	C7	108.081
C5	C9	C8	102.849	C5	C9	H16	112.171
C5	C9	H17	112.171	C6	C3	H12	120.839
C6	C5	C9	108.724	C6	C7	C8	109.634
C6	C7	H14	124.297	C7	C8	C9	110.712
C7	C8	H15	126.045	C8	C7	H14	126.068
C8	C9	H16	111.845	C8	C9	H17	111.845
C9	C8	H15	123.243	H16	C9	H17	106.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	-0.175
3	C	-0.219
4	C	-0.213
5	C	0.071
6	C	0.082
7	C	-0.157
8	C	-0.183
9	C	-0.435
10	H	0.165
11	H	0.166
12	H	0.166
13	H	0.164
14	H	0.170
15	H	0.171
16	H	0.204
17	H	0.204

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

	x	y	z	Total
	0.425	0.553	0.000	0.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.760	0.610	0.000
y	0.610	-45.610	0.000
z	0.000	0.000	-55.912

Traceless
	x	y	z
x	4.001	0.610	0.000
y	0.610	5.726	0.000
z	0.000	0.000	-9.726

Polar
3z²-r²	-19.453
x²-y²	-1.150
xy	0.610
xz	0.000
yz	0.000

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

	x	y	z
x	17.639	1.644	0.000
y	1.644	15.122	0.000
z	0.000	0.000	5.325

<r²> (average value of r²) Å²

<r²>	292.084
(<r²>)^1/2	17.090

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)