CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-347.636610
Energy at 298.15K	-347.644877
HF Energy	-347.636610
Nuclear repulsion energy	393.864900

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3126	17.07
2	A'	3147	3102	8.11
3	A'	3140	3095	26.60
4	A'	3128	3083	35.25
5	A'	3117	3072	4.30
6	A'	3111	3066	5.17
7	A'	2971	2929	17.91
8	A'	1609	1586	2.03
9	A'	1592	1569	0.35
10	A'	1560	1537	1.47
11	A'	1462	1441	4.84
12	A'	1456	1435	5.96
13	A'	1404	1384	13.98
14	A'	1374	1354	0.71
15	A'	1328	1309	3.38
16	A'	1290	1272	0.49
17	A'	1222	1204	3.02
18	A'	1206	1189	2.22
19	A'	1166	1150	1.12
20	A'	1159	1143	0.24
21	A'	1114	1098	0.62
22	A'	1070	1054	1.61
23	A'	1023	1009	4.64
24	A'	938	924	10.96
25	A'	863	851	3.35
26	A'	833	821	1.33
27	A'	738	727	1.81
28	A'	599	590	1.62
29	A'	537	530	0.12
30	A'	382	377	1.43
31	A"	2997	2953	8.96
32	A"	1119	1103	1.52
33	A"	926	913	1.60
34	A"	920	907	0.43
35	A"	917	904	2.71
36	A"	884	871	2.76
37	A"	837	825	0.43
38	A"	751	740	58.19
39	A"	701	691	14.08
40	A"	675	665	19.51
41	A"	535	527	4.80
42	A"	404	398	7.78
43	A"	380	375	3.63
44	A"	202	199	3.52
45	A"	183	180	1.07

Unscaled Zero Point Vibrational Energy (zpe) 30071.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 29638.1 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/TZVP

A	B	C
0.12582	0.05255	0.03732

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.287	-0.009	0.000
C2	-1.863	-1.343	0.000
C3	-0.501	-1.661	0.000
C4	-1.353	1.037	0.000
C5	0.000	0.728	0.000
C6	0.432	-0.620	0.000
C7	1.896	-0.630	0.000
C8	2.363	0.638	0.000
C9	1.217	1.624	0.000
H10	-3.350	0.217	0.000
H11	-2.602	-2.141	0.000
H12	-0.175	-2.699	0.000
H13	-1.690	2.073	0.000
H14	2.500	-1.533	0.000
H15	3.406	0.936	0.000
H16	1.244	2.283	0.880
H17	1.244	2.283	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3999	2.4329	1.4023	2.4026	2.7861	4.2284	4.6943	3.8657	1.0875	2.1548	3.4197	2.1655	5.0231	5.7706	4.3008	4.3008
C2	1.3999		1.3984	2.4344	2.7854	2.4055	3.8252	4.6665	4.2763	2.1559	1.0877	2.1645	3.4200	4.3662	5.7402	4.8555	4.8555
C3	2.4329	1.3984		2.8299	2.4409	1.3977	2.6086	3.6719	3.7068	3.4129	2.1554	1.0879	3.9184	3.0029	4.6909	4.4017	4.4017
C4	1.4023	2.4344	2.8299		1.3883	2.4356	3.6522	3.7376	2.6366	2.1591	3.4146	3.9178	1.0885	4.6317	4.7604	3.0123	3.0123
C5	2.4026	2.7854	2.4409	1.3883		1.4151	2.3322	2.3645	1.5113	3.3892	3.8729	3.4316	2.1596	3.3705	3.4123	2.1775	2.1775
C6	2.7861	2.4055	1.3977	2.4356	1.4151		1.4642	2.3044	2.3769	3.8735	3.3936	2.1662	3.4277	2.2607	3.3565	3.1402	3.1402
C7	4.2284	3.8252	2.6086	3.6522	2.3322	1.4642		1.3514	2.3540	5.3142	4.7445	2.9273	4.4904	1.0860	2.1757	3.1126	3.1126
C8	4.6943	4.6665	3.6719	3.7376	2.3645	2.3044	1.3514		1.5115	5.7287	5.6893	4.1924	4.2993	2.1750	1.0849	2.1757	2.1757
C9	3.8657	4.2763	3.7068	2.6366	1.5113	2.3769	2.3540	1.5115		4.7794	5.3625	4.5416	2.9417	3.4073	2.2943	1.1002	1.1002
H10	1.0875	2.1559	3.4129	2.1591	3.3892	3.8735	5.3142	5.7287	4.7794		2.4736	4.3110	2.4901	6.1062	6.7946	5.1142	5.1142
H11	2.1548	1.0877	2.1554	3.4146	3.8729	3.3936	4.7445	5.6893	5.3625	2.4736		2.4901	4.3108	5.1376	6.7498	5.9277	5.9277
H12	3.4197	2.1645	1.0879	3.9178	3.4316	2.1662	2.9273	4.1924	4.5416	4.3110	2.4901		5.0063	2.9180	5.1028	5.2548	5.2548
H13	2.1655	3.4200	3.9184	1.0885	2.1596	3.4277	4.4904	4.2993	2.9417	2.4901	4.3108	5.0063		5.5274	5.2212	3.0706	3.0706
H14	5.0231	4.3662	3.0029	4.6317	3.3705	2.2607	1.0860	2.1750	3.4073	6.1062	5.1376	2.9180	5.5274		2.6300	4.1126	4.1126
H15	5.7706	5.7402	4.6909	4.7604	3.4123	3.3565	2.1757	1.0849	2.2943	6.7946	6.7498	5.1028	5.2212	2.6300		2.6950	2.6950
H16	4.3008	4.8555	4.4017	3.0123	2.1775	3.1402	3.1126	2.1757	1.1002	5.1142	5.9277	5.2548	3.0706	4.1126	2.6950		1.7605
H17	4.3008	4.8555	4.4017	3.0123	2.1775	3.1402	3.1126	2.1757	1.1002	5.1142	5.9277	5.2548	3.0706	4.1126	2.6950	1.7605

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.782	C1	C2	H11	119.519
C1	C4	C5	118.851	C1	C4	H13	120.259
C2	C1	C4	120.627	C2	C1	H10	119.639
C2	C3	C6	118.699	C2	C3	H12	120.536
C3	C2	H11	119.699	C3	C6	C5	120.403
C3	C6	C7	131.415	C4	C1	H10	119.734
C4	C5	C6	120.637	C4	C5	C9	130.775
C5	C4	H13	120.890	C5	C6	C7	108.182
C5	C9	C8	102.932	C5	C9	H16	112.023
C5	C9	H17	112.023	C6	C3	H12	120.765
C6	C5	C9	108.588	C6	C7	C8	109.796
C6	C7	H14	124.203	C7	C8	C9	110.503
C7	C8	H15	126.168	C8	C7	H14	126.001
C8	C9	H16	111.865	C8	C9	H17	111.865
C9	C8	H15	123.330	H16	C9	H17	106.280

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.072
3	C	-0.149
4	C	-0.123
5	C	0.026
6	C	0.096
7	C	-0.109
8	C	-0.154
9	C	-0.177
10	H	0.076
11	H	0.077
12	H	0.071
13	H	0.064
14	H	0.076
15	H	0.093
16	H	0.130
17	H	0.130

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

	x	y	z	Total
	0.437	0.594	0.000	0.738
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.523	0.584	0.000
y	0.584	-47.028	0.000
z	0.000	0.000	-57.016

Traceless
	x	y	z
x	3.498	0.584	0.000
y	0.584	5.742	0.000
z	0.000	0.000	-9.241

Polar
3z²-r²	-18.481
x²-y²	-1.496
xy	0.584
xz	0.000
yz	0.000

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

	x	y	z
x	20.019	1.753	0.000
y	1.753	16.799	0.000
z	0.000	0.000	8.306

<r²> (average value of r²) Å²

<r²>	294.713
(<r²>)^1/2	17.167

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)