CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-347.761289
Energy at 298.15K	-347.769833
HF Energy	-347.761289
Nuclear repulsion energy	395.932280

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3104	14.23
2	A'	3220	3081	4.63
3	A'	3218	3079	20.65
4	A'	3206	3067	27.14
5	A'	3195	3056	2.93
6	A'	3188	3050	3.49
7	A'	3047	2915	11.85
8	A'	1681	1609	2.36
9	A'	1663	1591	0.42
10	A'	1627	1557	0.52
11	A'	1507	1442	10.44
12	A'	1504	1439	6.94
13	A'	1432	1370	14.10
14	A'	1410	1349	1.15
15	A'	1361	1302	4.82
16	A'	1326	1268	0.18
17	A'	1263	1208	2.78
18	A'	1240	1187	2.77
19	A'	1193	1142	0.99
20	A'	1181	1129	0.03
21	A'	1138	1089	0.64
22	A'	1093	1046	1.70
23	A'	1054	1009	4.60
24	A'	975	933	11.23
25	A'	879	841	3.18
26	A'	851	814	1.55
27	A'	750	717	2.63
28	A'	606	580	1.66
29	A'	545	522	0.15
30	A'	390	373	1.51
31	A"	3077	2944	8.19
32	A"	1152	1102	1.73
33	A"	999	956	0.02
34	A"	975	932	1.11
35	A"	962	920	0.38
36	A"	940	899	6.33
37	A"	878	840	0.06
38	A"	789	755	58.42
39	A"	737	705	25.25
40	A"	714	683	12.52
41	A"	566	541	5.32
42	A"	427	409	10.58
43	A"	395	378	4.42
44	A"	212	202	4.41
45	A"	195	187	0.78

Unscaled Zero Point Vibrational Energy (zpe) 31001.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29659.0 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 mPW1PW91/6-311G**

A	B	C
0.12721	0.05309	0.03772

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.275	-0.013	0.000
C2	-1.851	-1.339	0.000
C3	-0.495	-1.653	0.000
C4	-1.349	1.029	0.000
C5	0.000	0.723	0.000
C6	0.429	-0.615	0.000
C7	1.890	-0.622	0.000
C8	2.347	0.639	0.000
C9	1.207	1.617	0.000
H10	-3.335	0.210	0.000
H11	-2.586	-2.136	0.000
H12	-0.170	-2.687	0.000
H13	-1.687	2.059	0.000
H14	2.496	-1.519	0.000
H15	3.386	0.938	0.000
H16	1.234	2.273	0.878
H17	1.234	2.273	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3922	2.4197	1.3941	2.3909	2.7702	4.2087	4.6675	3.8449	1.0836	2.1449	3.4028	2.1543	5.0029	5.7405	4.2793	4.2793
C2	1.3922		1.3910	2.4208	2.7708	2.3923	3.8083	4.6403	4.2533	2.1459	1.0838	2.1543	3.4026	4.3506	5.7106	4.8310	4.8310
C3	2.4197	1.3910		2.8145	2.4272	1.3904	2.5982	3.6513	3.6868	3.3964	2.1454	1.0841	3.8991	2.9948	4.6670	4.3795	4.3795
C4	1.3941	2.4208	2.8145		1.3830	2.4215	3.6351	3.7163	2.6230	2.1484	3.3977	3.8986	1.0846	4.6124	4.7361	2.9985	2.9985
C5	2.3909	2.7708	2.4272	1.3830		1.4051	2.3197	2.3485	1.5023	3.3742	3.8545	3.4144	2.1523	3.3551	3.3933	2.1674	2.1674
C6	2.7702	2.3923	1.3904	2.4215	1.4051		1.4603	2.2910	2.3635	3.8538	3.3770	2.1573	3.4105	2.2559	3.3399	3.1242	3.1242
C7	4.2087	3.8083	2.5982	3.6351	2.3197	1.4603		1.3416	2.3409	5.2906	4.7244	2.9165	4.4706	1.0822	2.1620	3.0961	3.0961
C8	4.6675	4.6403	3.6513	3.7163	2.3485	2.2910	1.3416		1.5017	5.6982	5.6595	4.1711	4.2770	2.1625	1.0816	2.1634	2.1634
C9	3.8449	4.2533	3.6868	2.6230	1.5023	2.3635	2.3409	1.5017		4.7553	5.3357	4.5191	2.9283	3.3900	2.2824	1.0964	1.0964
H10	1.0836	2.1459	3.3964	2.1484	3.3742	3.8538	5.2906	5.6982	4.7553		2.4624	4.2909	2.4769	6.0822	6.7608	5.0898	5.0898
H11	2.1449	1.0838	2.1454	3.3977	3.8545	3.3770	4.7244	5.6595	5.3357	2.4624		2.4780	4.2901	5.1195	6.7166	5.8994	5.8994
H12	3.4028	2.1543	1.0841	3.8986	3.4144	2.1573	2.9165	4.1711	4.5191	4.2909	2.4780		4.9832	2.9113	5.0782	5.2298	5.2298
H13	2.1543	3.4026	3.8991	1.0846	2.1523	3.4105	4.4706	4.2770	2.9283	2.4769	4.2901	4.9832		5.5049	5.1962	3.0580	3.0580
H14	5.0029	4.3506	2.9948	4.6124	3.3551	2.2559	1.0822	2.1625	3.3900	6.0822	5.1195	2.9113	5.5049		2.6125	4.0917	4.0917
H15	5.7405	5.7106	4.6670	4.7361	3.3933	3.3399	2.1620	1.0816	2.2824	6.7608	6.7166	5.0782	5.1962	2.6125		2.6807	2.6807
H16	4.2793	4.8310	4.3795	2.9985	2.1674	3.1242	3.0961	2.1634	1.0964	5.0898	5.8994	5.2298	3.0580	4.0917	2.6807		1.7552
H17	4.2793	4.8310	4.3795	2.9985	2.1674	3.1242	3.0961	2.1634	1.0964	5.0898	5.8994	5.2298	3.0580	4.0917	2.6807	1.7552

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.773	C1	C2	H11	119.538
C1	C4	C5	118.840	C1	C4	H13	120.198
C2	C1	C4	120.642	C2	C1	H10	119.639
C2	C3	C6	118.657	C2	C3	H12	120.500
C3	C2	H11	119.689	C3	C6	C5	120.513
C3	C6	C7	131.396	C4	C1	H10	119.719
C4	C5	C6	120.575	C4	C5	C9	130.709
C5	C4	H13	120.963	C5	C6	C7	108.091
C5	C9	C8	102.849	C5	C9	H16	112.086
C5	C9	H17	112.086	C6	C3	H12	120.844
C6	C5	C9	108.716	C6	C7	C8	109.635
C6	C7	H14	124.394	C7	C8	C9	110.709
C7	C8	H15	125.973	C8	C7	H14	125.971
C8	C9	H16	111.806	C8	C9	H17	111.806
C9	C8	H15	123.318	H16	C9	H17	106.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.105
2	C	-0.103
3	C	-0.060
4	C	-0.072
5	C	-0.137
6	C	-0.042
7	C	-0.050
8	C	-0.156
9	C	-0.162
10	H	0.100
11	H	0.100
12	H	0.089
13	H	0.086
14	H	0.090
15	H	0.107
16	H	0.158
17	H	0.158

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

	x	y	z	Total
	0.442	0.577	0.000	0.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.369	0.608	0.000
y	0.608	-46.074	0.000
z	0.000	0.000	-56.852

Traceless
	x	y	z
x	4.093	0.608	0.000
y	0.608	6.037	0.000
z	0.000	0.000	-10.130

Polar
3z²-r²	-20.260
x²-y²	-1.295
xy	0.608
xz	0.000
yz	0.000

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

	x	y	z
x	18.418	1.666	0.000
y	1.666	15.753	0.000
z	0.000	0.000	6.548

<r²> (average value of r²) Å²

<r²>	291.536
(<r²>)^1/2	17.074

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)