CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-347.663764
Energy at 298.15K	-347.672291
HF Energy	-347.663764
Nuclear repulsion energy	394.920660

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3102	14.80
2	A'	3238	3084	24.08
3	A'	3231	3078	5.17
4	A'	3222	3069	25.97
5	A'	3209	3057	2.26
6	A'	3203	3052	7.50
7	A'	3060	2915	13.48
8	A'	1695	1615	1.72
9	A'	1676	1596	0.81
10	A'	1642	1564	1.07
11	A'	1515	1443	8.02
12	A'	1513	1441	7.81
13	A'	1439	1371	12.68
14	A'	1404	1338	1.76
15	A'	1357	1293	3.54
16	A'	1329	1266	0.48
17	A'	1265	1205	3.55
18	A'	1244	1185	1.57
19	A'	1196	1139	1.64
20	A'	1189	1132	0.13
21	A'	1142	1088	0.72
22	A'	1093	1041	1.79
23	A'	1055	1005	5.68
24	A'	968	922	11.04
25	A'	875	833	3.22
26	A'	849	808	1.47
27	A'	748	713	2.49
28	A'	606	577	1.73
29	A'	546	520	0.13
30	A'	386	368	1.49
31	A"	3099	2952	6.47
32	A"	1160	1105	2.02
33	A"	1006	958	0.00
34	A"	979	933	1.43
35	A"	965	919	0.71
36	A"	942	897	7.30
37	A"	878	836	0.41
38	A"	787	749	61.63
39	A"	734	699	37.71
40	A"	707	673	13.45
41	A"	567	540	5.84
42	A"	427	406	9.74
43	A"	392	374	4.27
44	A"	212	202	5.25
45	A"	191	182	0.35

Unscaled Zero Point Vibrational Energy (zpe) 31098.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 29624.2 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 wB97X-D/cc-pVDZ

A	B	C
0.12654	0.05282	0.03753

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	-0.011	0.000
C2	-1.856	-1.341	0.000
C3	-0.497	-1.655	0.000
C4	-1.352	1.032	0.000
C5	0.000	0.724	0.000
C6	0.429	-0.615	0.000
C7	1.895	-0.625	0.000
C8	2.354	0.638	0.000
C9	1.211	1.620	0.000
H10	-3.343	0.212	0.000
H11	-2.593	-2.138	0.000
H12	-0.171	-2.691	0.000
H13	-1.689	2.065	0.000
H14	2.502	-1.523	0.000
H15	3.395	0.935	0.000
H16	1.237	2.276	0.880
H17	1.237	2.276	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3962	2.4256	1.3969	2.3959	2.7757	4.2204	4.6793	3.8538	1.0855	2.1498	3.4107	2.1590	5.0160	5.7542	4.2870	4.2870
C2	1.3962		1.3943	2.4265	2.7762	2.3971	3.8184	4.6513	4.2632	2.1506	1.0855	2.1590	3.4106	4.3616	5.7232	4.8397	4.8397
C3	2.4256	1.3943		2.8204	2.4304	1.3928	2.6045	3.6586	3.6944	3.4037	2.1504	1.0860	3.9069	3.0022	4.6757	4.3859	4.3859
C4	1.3969	2.4265	2.8204		1.3867	2.4259	3.6457	3.7266	2.6294	2.1531	3.4048	3.9065	1.0865	4.6245	4.7484	3.0040	3.0040
C5	2.3959	2.7762	2.4304	1.3867		1.4057	2.3262	2.3553	1.5068	3.3816	3.8616	3.4191	2.1570	3.3631	3.4020	2.1712	2.1712
C6	2.7757	2.3971	1.3928	2.4259	1.4057		1.4662	2.2966	2.3683	3.8612	3.3838	2.1610	3.4160	2.2636	3.3471	3.1279	3.1279
C7	4.2204	3.8184	2.6045	3.6457	2.3262	1.4662		1.3437	2.3478	5.3043	4.7358	2.9214	4.4817	1.0839	2.1647	3.1022	3.1022
C8	4.6793	4.6513	3.6586	3.7266	2.3553	2.2966	1.3437		1.5074	5.7123	5.6720	4.1777	4.2875	2.1660	1.0833	2.1691	2.1691
C9	3.8538	4.2632	3.6944	2.6294	1.5068	2.3683	2.3478	1.5074		4.7663	5.3474	4.5276	2.9339	3.3987	2.2896	1.0977	1.0977
H10	1.0855	2.1506	3.4037	2.1531	3.3816	3.8612	5.3043	5.7123	4.7663		2.4673	4.3002	2.4835	6.0971	6.7768	5.0998	5.0998
H11	2.1498	1.0855	2.1504	3.4048	3.8616	3.3838	4.7358	5.6720	5.3474	2.4673		2.4843	4.2995	5.1318	6.7307	5.9097	5.9097
H12	3.4107	2.1590	1.0860	3.9065	3.4191	2.1610	2.9214	4.1777	4.5276	4.3002	2.4843		4.9929	2.9169	5.0859	5.2370	5.2370
H13	2.1590	3.4106	3.9069	1.0865	2.1570	3.4160	4.4817	4.2875	2.9339	2.4835	4.2995	4.9929		5.5177	5.2087	3.0631	3.0631
H14	5.0160	4.3616	3.0022	4.6245	3.3631	2.2636	1.0839	2.1660	3.3987	6.0971	5.1318	2.9169	5.5177		2.6156	4.0997	4.0997
H15	5.7542	5.7232	4.6757	4.7484	3.4020	3.3471	2.1647	1.0833	2.2896	6.7768	6.7307	5.0859	5.2087	2.6156		2.6889	2.6889
H16	4.2870	4.8397	4.3859	3.0040	2.1712	3.1279	3.1022	2.1691	1.0977	5.0998	5.9097	5.2370	3.0631	4.0997	2.6889		1.7606
H17	4.2870	4.8397	4.3859	3.0040	2.1712	3.1279	3.1022	2.1691	1.0977	5.0998	5.9097	5.2370	3.0631	4.0997	2.6889	1.7606

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.732	C1	C2	H11	119.526
C1	C4	C5	118.794	C1	C4	H13	120.261
C2	C1	C4	120.629	C2	C1	H10	119.593
C2	C3	C6	118.651	C2	C3	H12	120.514
C3	C2	H11	119.743	C3	C6	C5	120.565
C3	C6	C7	131.263	C4	C1	H10	119.778
C4	C5	C6	120.629	C4	C5	C9	130.611
C5	C4	H13	120.945	C5	C6	C7	108.171
C5	C9	C8	102.780	C5	C9	H16	111.993
C5	C9	H17	111.993	C6	C3	H12	120.836
C6	C5	C9	108.759	C6	C7	C8	109.553
C6	C7	H14	124.472	C7	C8	C9	110.736
C7	C8	H15	125.894	C8	C7	H14	125.975
C8	C9	H16	111.779	C8	C9	H17	111.779
C9	C8	H15	123.370	H16	C9	H17	106.638

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.078
2	C	-0.138
3	C	0.242
4	C	-0.112
5	C	-0.271
6	C	0.085
7	C	-0.571
8	C	0.120
9	C	-0.563
10	H	0.150
11	H	0.150
12	H	0.153
13	H	0.152
14	H	0.158
15	H	0.157
16	H	0.184
17	H	0.184

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

	x	y	z	Total
	0.436	0.607	0.000	0.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.062	0.611	0.000
y	0.611	-46.419	0.000
z	0.000	0.000	-57.482

Traceless
	x	y	z
x	3.889	0.611	0.000
y	0.611	6.353	0.000
z	0.000	0.000	-10.242

Polar
3z²-r²	-20.484
x²-y²	-1.643
xy	0.611
xz	0.000
yz	0.000

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

	x	y	z
x	18.973	1.673	0.000
y	1.673	16.420	0.000
z	0.000	0.000	8.680

<r²> (average value of r²) Å²

<r²>	293.201
(<r²>)^1/2	17.123

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: wB97X-D/cc-pVDZ

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: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)