CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-347.635229
Energy at 298.15K	-347.643522
HF Energy	-347.635229
Nuclear repulsion energy	394.126564

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3123	17.45
2	A'	3138	3098	8.74
3	A'	3133	3092	27.21
4	A'	3120	3080	36.40
5	A'	3109	3069	3.40
6	A'	3101	3061	5.95
7	A'	2962	2924	17.88
8	A'	1606	1585	2.12
9	A'	1588	1568	0.29
10	A'	1555	1535	1.60
11	A'	1458	1439	4.28
12	A'	1453	1434	4.35
13	A'	1400	1382	14.75
14	A'	1373	1355	0.56
15	A'	1326	1309	3.12
16	A'	1287	1270	0.54
17	A'	1220	1204	3.38
18	A'	1204	1188	2.13
19	A'	1159	1144	1.03
20	A'	1153	1138	0.68
21	A'	1109	1094	0.43
22	A'	1061	1047	1.20
23	A'	1021	1008	4.52
24	A'	938	926	11.23
25	A'	856	845	3.67
26	A'	825	814	0.82
27	A'	735	726	1.56
28	A'	595	588	1.46
29	A'	535	528	0.10
30	A'	381	376	1.39
31	A"	2985	2947	8.08
32	A"	1118	1104	1.69
33	A"	964	951	0.00
34	A"	936	924	0.77
35	A"	928	916	1.96
36	A"	907	896	5.65
37	A"	846	835	0.04
38	A"	757	747	57.14
39	A"	707	697	16.87
40	A"	680	671	17.55
41	A"	544	537	4.88
42	A"	410	405	8.10
43	A"	382	377	3.09
44	A"	201	198	3.35
45	A"	183	181	1.03

Unscaled Zero Point Vibrational Energy (zpe) 30056.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 29665.6 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 B97D3/6-311+G(3df,2p)

A	B	C
0.12598	0.05262	0.03737

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.285	-0.011	0.000
C2	-1.861	-1.344	0.000
C3	-0.499	-1.660	0.000
C4	-1.353	1.036	0.000
C5	0.000	0.727	0.000
C6	0.432	-0.619	0.000
C7	1.895	-0.629	0.000
C8	2.361	0.639	0.000
C9	1.215	1.623	0.000
H10	-3.348	0.215	0.000
H11	-2.599	-2.141	0.000
H12	-0.174	-2.697	0.000
H13	-1.690	2.070	0.000
H14	2.499	-1.530	0.000
H15	3.403	0.937	0.000
H16	1.242	2.284	0.878
H17	1.242	2.284	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3992	2.4314	1.4016	2.4015	2.7846	4.2255	4.6912	3.8633	1.0864	2.1532	3.4173	2.1639	5.0198	5.7664	4.2983	4.2983
C2	1.3992		1.3977	2.4331	2.7841	2.4044	3.8229	4.6638	4.2739	2.1544	1.0865	2.1630	3.4177	4.3636	5.7363	4.8534	4.8534
C3	2.4314	1.3977		2.8280	2.4393	1.3969	2.6068	3.6697	3.7046	3.4105	2.1540	1.0869	3.9154	3.0012	4.6876	4.3999	4.3999
C4	1.4016	2.4331	2.8280		1.3876	2.4340	3.6493	3.7346	2.6346	2.1576	3.4123	3.9149	1.0875	4.6281	4.7565	3.0101	3.0101
C5	2.4015	2.7841	2.4393	1.3876		1.4141	2.3300	2.3623	1.5100	3.3871	3.8706	3.4290	2.1580	3.3675	3.4091	2.1763	2.1763
C6	2.7846	2.4044	1.3969	2.4340	1.4141		1.4628	2.3028	2.3756	3.8710	3.3915	2.1645	3.4252	2.2587	3.3538	3.1393	3.1393
C7	4.2255	3.8229	2.6068	3.6493	2.3300	1.4628		1.3507	2.3525	5.3102	4.7414	2.9251	4.4866	1.0849	2.1741	3.1115	3.1115
C8	4.6912	4.6638	3.6697	3.7346	2.3623	2.3028	1.3507		1.5102	5.7244	5.6856	4.1897	4.2955	2.1733	1.0839	2.1747	2.1747
C9	3.8633	4.2739	3.7046	2.6346	1.5100	2.3756	2.3525	1.5102		4.7759	5.3591	4.5385	2.9391	3.4046	2.2923	1.0993	1.0993
H10	1.0864	2.1544	3.4105	2.1576	3.3871	3.8710	5.3102	5.7244	4.7759		2.4718	4.3079	2.4882	6.1018	6.7893	5.1106	5.1106
H11	2.1532	1.0865	2.1540	3.4123	3.8706	3.3915	4.7414	5.6856	5.3591	2.4718		2.4885	4.3076	5.1345	6.7450	5.9246	5.9246
H12	3.4173	2.1630	1.0869	3.9149	3.4290	2.1645	2.9251	4.1897	4.5385	4.3079	2.4885		5.0023	2.9164	5.0990	5.2523	5.2523
H13	2.1639	3.4177	3.9154	1.0875	2.1580	3.4252	4.4866	4.2955	2.9391	2.4882	4.3076	5.0023		5.5229	5.2166	3.0676	3.0676
H14	5.0198	4.3636	3.0012	4.6281	3.3675	2.2587	1.0849	2.1733	3.4046	6.1018	5.1345	2.9164	5.5229		2.6275	4.1106	4.1106
H15	5.7664	5.7363	4.6876	4.7565	3.4091	3.3538	2.1741	1.0839	2.2923	6.7893	6.7450	5.0990	5.2166	2.6275		2.6934	2.6934
H16	4.2983	4.8534	4.3999	3.0101	2.1763	3.1393	3.1115	2.1747	1.0993	5.1106	5.9246	5.2523	3.0676	4.1106	2.6934		1.7569
H17	4.2983	4.8534	4.3999	3.0101	2.1763	3.1393	3.1115	2.1747	1.0993	5.1106	5.9246	5.2523	3.0676	4.1106	2.6934	1.7569

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.750	C1	C2	H11	119.516
C1	C4	C5	118.850	C1	C4	H13	120.255
C2	C1	C4	120.636	C2	C1	H10	119.614
C2	C3	C6	118.704	C2	C3	H12	120.508
C3	C2	H11	119.734	C3	C6	C5	120.439
C3	C6	C7	131.406	C4	C1	H10	119.750
C4	C5	C6	120.620	C4	C5	C9	130.740
C5	C4	H13	120.894	C5	C6	C7	108.155
C5	C9	C8	102.947	C5	C9	H16	112.057
C5	C9	H17	112.057	C6	C3	H12	120.787
C6	C5	C9	108.640	C6	C7	C8	109.777
C6	C7	H14	124.270	C7	C8	C9	110.482
C7	C8	H15	126.127	C8	C7	H14	125.953
C8	C9	H16	111.881	C8	C9	H17	111.881
C9	C8	H15	123.391	H16	C9	H17	106.172

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.310
2	C	-0.217
3	C	-0.344
4	C	-0.348
5	C	0.209
6	C	0.711
7	C	-0.280
8	C	-0.305
9	C	-0.014
10	H	0.098
11	H	0.097
12	H	0.099
13	H	0.099
14	H	0.113
15	H	0.117
16	H	0.139
17	H	0.139

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

	x	y	z	Total
	0.462	0.595	0.000	0.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.961	0.578	0.000
y	0.578	-47.326	0.000
z	0.000	0.000	-57.074

Traceless
	x	y	z
x	3.239	0.578	0.000
y	0.578	5.691	0.000
z	0.000	0.000	-8.930

Polar
3z²-r²	-17.860
x²-y²	-1.634
xy	0.578
xz	0.000
yz	0.000

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

	x	y	z
x	20.989	1.774	0.000
y	1.774	17.391	0.000
z	0.000	0.000	9.491

<r²> (average value of r²) Å²

<r²>	294.534
(<r²>)^1/2	17.162

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₉H₈ (Indene)