CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-347.296944
Energy at 298.15K	-347.305618
HF Energy	-347.296944
Nuclear repulsion energy	394.222494

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3140	19.15
2	A'	3254	3113	3.70
3	A'	3248	3107	27.15
4	A'	3232	3092	33.35
5	A'	3220	3080	3.35
6	A'	3212	3073	3.84
7	A'	3057	2925	11.09
8	A'	1698	1624	2.21
9	A'	1676	1603	0.77
10	A'	1641	1570	0.24
11	A'	1530	1464	9.79
12	A'	1527	1461	7.19
13	A'	1481	1416	15.79
14	A'	1440	1378	1.14
15	A'	1393	1333	2.91
16	A'	1352	1293	0.76
17	A'	1284	1228	2.75
18	A'	1268	1213	3.78
19	A'	1227	1174	1.17
20	A'	1218	1166	0.02
21	A'	1168	1118	0.63
22	A'	1118	1069	1.57
23	A'	1070	1023	3.55
24	A'	990	947	10.62
25	A'	896	857	3.00
26	A'	869	831	1.85
27	A'	764	731	2.07
28	A'	622	595	1.57
29	A'	558	534	0.16
30	A'	397	380	1.48
31	A"	3095	2960	9.78
32	A"	1172	1121	2.06
33	A"	1029	984	0.19
34	A"	1001	958	2.02
35	A"	986	943	1.29
36	A"	969	926	4.93
37	A"	903	864	0.59
38	A"	812	776	71.54
39	A"	756	723	21.42
40	A"	731	699	17.42
41	A"	578	553	5.56
42	A"	441	422	10.91
43	A"	410	392	4.70
44	A"	218	209	4.03
45	A"	201	192	0.71

Unscaled Zero Point Vibrational Energy (zpe) 31494.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 30127.3 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 HSEh1PBE/6-31G

A	B	C
0.12598	0.05266	0.03739

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.285	-0.013	0.000
C2	-1.859	-1.345	0.000
C3	-0.497	-1.660	0.000
C4	-1.354	1.034	0.000
C5	0.000	0.727	0.000
C6	0.432	-0.619	0.000
C7	1.897	-0.628	0.000
C8	2.358	0.641	0.000
C9	1.213	1.625	0.000
H10	-3.346	0.212	0.000
H11	-2.595	-2.142	0.000
H12	-0.172	-2.696	0.000
H13	-1.693	2.066	0.000
H14	2.501	-1.526	0.000
H15	3.397	0.944	0.000
H16	1.240	2.284	0.880
H17	1.240	2.284	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3986	2.4309	1.4009	2.4014	2.7834	4.2262	4.6884	3.8620	1.0851	2.1521	3.4149	2.1615	5.0193	5.7619	4.2981	4.2981
C2	1.3986		1.3977	2.4322	2.7836	2.4028	3.8233	4.6612	4.2729	2.1530	1.0853	2.1610	3.4151	4.3636	5.7329	4.8527	4.8527
C3	2.4309	1.3977		2.8275	2.4385	1.3951	2.6069	3.6673	3.7039	3.4090	2.1525	1.0855	3.9134	3.0011	4.6849	4.3991	4.3991
C4	1.4009	2.4322	2.8275		1.3883	2.4339	3.6508	3.7325	2.6338	2.1556	3.4105	3.9129	1.0860	4.6278	4.7520	3.0108	3.0108
C5	2.4014	2.7836	2.4385	1.3883		1.4141	2.3309	2.3595	1.5092	3.3858	3.8688	3.4274	2.1583	3.3664	3.4042	2.1764	2.1764
C6	2.7834	2.4028	1.3951	2.4339	1.4141		1.4648	2.3021	2.3767	3.8685	3.3884	2.1626	3.4243	2.2592	3.3523	3.1399	3.1399
C7	4.2262	3.8233	2.6069	3.6508	2.3309	1.4648		1.3506	2.3546	5.3097	4.7400	2.9252	4.4878	1.0828	2.1731	3.1123	3.1123
C8	4.6884	4.6612	3.6673	3.7325	2.3595	2.3021	1.3506		1.5096	5.7204	5.6816	4.1881	4.2938	2.1725	1.0825	2.1731	2.1731
C9	3.8620	4.2729	3.7039	2.6338	1.5092	2.3767	2.3546	1.5096		4.7733	5.3567	4.5378	2.9387	3.4047	2.2883	1.0995	1.0995
H10	1.0851	2.1530	3.4090	2.1556	3.3858	3.8685	5.3097	5.7204	4.7733		2.4709	4.3045	2.4848	6.1001	6.7833	5.1093	5.1093
H11	2.1521	1.0853	2.1525	3.4105	3.8688	3.3884	4.7400	5.6816	5.3567	2.4709		2.4852	4.3041	5.1331	6.7404	5.9226	5.9226
H12	3.4149	2.1610	1.0855	3.9129	3.4274	2.1626	2.9252	4.1881	4.5378	4.3045	2.4852		4.9989	2.9179	5.0980	5.2509	5.2509
H13	2.1615	3.4151	3.9134	1.0860	2.1583	3.4243	4.4878	4.2938	2.9387	2.4848	4.3041	4.9989		5.5220	5.2122	3.0695	3.0695
H14	5.0193	4.3636	3.0011	4.6278	3.3664	2.2592	1.0828	2.1725	3.4047	6.1001	5.1331	2.9179	5.5220		2.6278	4.1092	4.1092
H15	5.7619	5.7329	4.6849	4.7520	3.4042	3.3523	2.1731	1.0825	2.2883	6.7833	6.7404	5.0980	5.2122	2.6278		2.6879	2.6879
H16	4.2981	4.8527	4.3991	3.0108	2.1764	3.1399	3.1123	2.1731	1.0995	5.1093	5.9226	5.2509	3.0695	4.1092	2.6879		1.7593
H17	4.2981	4.8527	4.3991	3.0108	2.1764	3.1399	3.1123	2.1731	1.0995	5.1093	5.9226	5.2509	3.0695	4.1092	2.6879	1.7593

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.762	C1	C2	H11	119.562
C1	C4	C5	118.849	C1	C4	H13	120.188
C2	C1	C4	120.641	C2	C1	H10	119.655
C2	C3	C6	118.714	C2	C3	H12	120.454
C3	C2	H11	119.676	C3	C6	C5	120.465
C3	C6	C7	131.421	C4	C1	H10	119.705
C4	C5	C6	120.569	C4	C5	C9	130.691
C5	C4	H13	120.962	C5	C6	C7	108.114
C5	C9	C8	102.810	C5	C9	H16	112.126
C5	C9	H17	112.126	C6	C3	H12	120.831
C6	C5	C9	108.740	C6	C7	C8	109.641
C6	C7	H14	124.260	C7	C8	C9	110.696
C7	C8	H15	126.189	C8	C7	H14	126.099
C8	C9	H16	111.831	C8	C9	H17	111.831
C9	C8	H15	123.115	H16	C9	H17	106.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	-0.176
3	C	-0.163
4	C	-0.171
5	C	0.012
6	C	-0.011
7	C	-0.101
8	C	-0.176
9	C	-0.418
10	H	0.159
11	H	0.159
12	H	0.164
13	H	0.162
14	H	0.169
15	H	0.165
16	H	0.200
17	H	0.200

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

	x	y	z	Total
	0.418	0.599	0.000	0.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.088	0.674	0.000
y	0.674	-45.779	0.000
z	0.000	0.000	-56.457

Traceless
	x	y	z
x	4.030	0.674	0.000
y	0.674	5.994	0.000
z	0.000	0.000	-10.024

Polar
3z²-r²	-20.047
x²-y²	-1.309
xy	0.674
xz	0.000
yz	0.000

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

	x	y	z
x	17.420	1.657	0.000
y	1.657	15.024	0.000
z	0.000	0.000	4.973

<r²> (average value of r²) Å²

<r²>	293.547
(<r²>)^1/2	17.133

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)