CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-347.599192
Energy at 298.15K	-347.607655
HF Energy	-347.599192
Nuclear repulsion energy	395.972859

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3102	17.51
2	A'	3244	3079	5.19
3	A'	3239	3075	25.28
4	A'	3226	3063	30.85
5	A'	3215	3052	2.99
6	A'	3209	3046	4.28
7	A'	3066	2911	11.84
8	A'	1697	1611	2.52
9	A'	1685	1599	0.27
10	A'	1650	1566	0.30
11	A'	1523	1446	11.07
12	A'	1519	1442	5.29
13	A'	1462	1387	8.86
14	A'	1428	1355	1.41
15	A'	1376	1306	3.41
16	A'	1336	1268	0.12
17	A'	1273	1209	2.10
18	A'	1253	1190	2.67
19	A'	1199	1138	1.16
20	A'	1190	1129	0.03
21	A'	1147	1089	0.41
22	A'	1099	1043	0.99
23	A'	1064	1010	3.09
24	A'	983	933	8.83
25	A'	874	830	2.69
26	A'	847	804	1.20
27	A'	745	708	2.91
28	A'	598	568	1.64
29	A'	542	515	0.18
30	A'	386	367	1.23
31	A"	3099	2942	9.06
32	A"	1157	1098	1.65
33	A"	992	942	0.11
34	A"	969	920	1.30
35	A"	962	914	1.13
36	A"	940	892	3.92
37	A"	881	836	0.29
38	A"	791	751	52.19
39	A"	739	702	13.07
40	A"	713	677	13.84
41	A"	563	534	3.98
42	A"	427	405	6.46
43	A"	394	374	4.72
44	A"	212	202	3.35
45	A"	197	187	0.27

Unscaled Zero Point Vibrational Energy (zpe) 31187.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 29606.6 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 B1B95/6-31G*

A	B	C
0.12721	0.05312	0.03773

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.274	-0.016	0.000
C2	-1.849	-1.342	0.000
C3	-0.493	-1.655	0.000
C4	-1.349	1.027	0.000
C5	0.000	0.721	0.000
C6	0.431	-0.615	0.000
C7	1.890	-0.619	0.000
C8	2.345	0.644	0.000
C9	1.204	1.618	0.000
H10	-3.335	0.207	0.000
H11	-2.583	-2.140	0.000
H12	-0.166	-2.689	0.000
H13	-1.688	2.058	0.000
H14	2.499	-1.515	0.000
H15	3.384	0.946	0.000
H16	1.230	2.277	0.877
H17	1.230	2.277	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3923	2.4202	1.3939	2.3906	2.7706	4.2076	4.6655	3.8432	1.0845	2.1463	3.4042	2.1550	5.0025	5.7393	4.2784	4.2784
C2	1.3923		1.3914	2.4206	2.7701	2.3925	3.8080	4.6396	4.2525	2.1468	1.0846	2.1555	3.4033	4.3507	5.7110	4.8314	4.8314
C3	2.4202	1.3914		2.8145	2.4264	1.3904	2.5983	3.6515	3.6869	3.3978	2.1458	1.0850	3.9000	2.9947	4.6685	4.3812	4.3812
C4	1.3939	2.4206	2.8145		1.3831	2.4216	3.6331	3.7134	2.6209	2.1489	3.3986	3.8995	1.0855	4.6113	4.7335	2.9971	2.9971
C5	2.3906	2.7701	2.4264	1.3831		1.4044	2.3170	2.3459	1.5018	3.3748	3.8547	3.4145	2.1531	3.3532	3.3914	2.1685	2.1685
C6	2.7706	2.3925	1.3904	2.4216	1.4044		1.4592	2.2907	2.3640	3.8550	3.3776	2.1581	3.4111	2.2549	3.3406	3.1264	3.1264
C7	4.2076	3.8080	2.5983	3.6331	2.3170	1.4592		1.3420	2.3402	5.2903	4.7247	2.9179	4.4686	1.0832	2.1639	3.0972	3.0972
C8	4.6655	4.6396	3.6515	3.7134	2.3459	2.2907	1.3420		1.5002	5.6968	5.6596	4.1728	4.2734	2.1642	1.0825	2.1634	2.1634
C9	3.8432	4.2525	3.6869	2.6209	1.5018	2.3640	2.3402	1.5002		4.7541	5.3357	4.5204	2.9255	3.3903	2.2809	1.0971	1.0971
H10	1.0845	2.1468	3.3978	2.1489	3.3748	3.8550	5.2903	5.6968	4.7541		2.4645	4.2931	2.4778	6.0828	6.7599	5.0887	5.0887
H11	2.1463	1.0846	2.1458	3.3986	3.8547	3.3776	4.7247	5.6596	5.3357	2.4645		2.4785	4.2921	5.1199	6.7180	5.9006	5.9006
H12	3.4042	2.1555	1.0850	3.8995	3.4145	2.1581	2.9179	4.1728	4.5204	4.2931	2.4785		4.9849	2.9120	5.0815	5.2328	5.2328
H13	2.1550	3.4033	3.9000	1.0855	2.1531	3.4111	4.4686	4.2734	2.9255	2.4778	4.2921	4.9849		5.5039	5.1923	3.0546	3.0546
H14	5.0025	4.3507	2.9947	4.6113	3.3532	2.2549	1.0832	2.1642	3.3903	6.0828	5.1199	2.9120	5.5039		2.6160	4.0939	4.0939
H15	5.7393	5.7110	4.6685	4.7335	3.3914	3.3406	2.1639	1.0825	2.2809	6.7599	6.7180	5.0815	5.1923	2.6160		2.6796	2.6796
H16	4.2784	4.8314	4.3812	2.9971	2.1685	3.1264	3.0972	2.1634	1.0971	5.0887	5.9006	5.2328	3.0546	4.0939	2.6796		1.7538
H17	4.2784	4.8314	4.3812	2.9971	2.1685	3.1264	3.0972	2.1634	1.0971	5.0887	5.9006	5.2328	3.0546	4.0939	2.6796	1.7538

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.781	C1	C2	H11	119.591
C1	C4	C5	118.824	C1	C4	H13	120.215
C2	C1	C4	120.629	C2	C1	H10	119.653
C2	C3	C6	118.646	C2	C3	H12	120.514
C3	C2	H11	119.628	C3	C6	C5	120.494
C3	C6	C7	131.497	C4	C1	H10	119.717
C4	C5	C6	120.625	C4	C5	C9	130.556
C5	C4	H13	120.960	C5	C6	C7	108.009
C5	C9	C8	102.787	C5	C9	H16	112.169
C5	C9	H17	112.169	C6	C3	H12	120.840
C6	C5	C9	108.818	C6	C7	C8	109.657
C6	C7	H14	124.318	C7	C8	C9	110.728
C7	C8	H15	126.044	C8	C7	H14	126.025
C8	C9	H16	111.871	C8	C9	H17	111.871
C9	C8	H15	123.228	H16	C9	H17	106.134

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.164
3	C	-0.201
4	C	-0.195
5	C	0.057
6	C	0.076
7	C	-0.139
8	C	-0.176
9	C	-0.405
10	H	0.153
11	H	0.153
12	H	0.154
13	H	0.151
14	H	0.157
15	H	0.159
16	H	0.194
17	H	0.194

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

	x	y	z	Total
	0.417	0.546	0.000	0.687
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.817	0.597	0.000
y	0.597	-45.667	0.000
z	0.000	0.000	-55.615

Traceless
	x	y	z
x	3.824	0.597	0.000
y	0.597	5.549	0.000
z	0.000	0.000	-9.373

Polar
3z²-r²	-18.746
x²-y²	-1.150
xy	0.597
xz	0.000
yz	0.000

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

	x	y	z
x	17.555	1.624	0.000
y	1.624	15.080	0.000
z	0.000	0.000	5.303

<r²> (average value of r²) Å²

<r²>	291.005
(<r²>)^1/2	17.059

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B1B95/6-31G*

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: B1B95/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)