CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-347.523948
Energy at 298.15K	-347.532607
HF Energy	-347.523948
Nuclear repulsion energy	394.956820

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3135	20.48
2	A'	3260	3109	3.55
3	A'	3253	3102	27.23
4	A'	3238	3088	34.29
5	A'	3226	3076	3.95
6	A'	3218	3069	3.42
7	A'	3067	2925	10.73
8	A'	1700	1621	2.21
9	A'	1682	1604	0.53
10	A'	1647	1571	0.24
11	A'	1531	1461	8.84
12	A'	1530	1459	7.95
13	A'	1483	1414	15.17
14	A'	1439	1372	1.29
15	A'	1393	1329	2.56
16	A'	1352	1289	0.70
17	A'	1286	1226	2.69
18	A'	1269	1210	3.59
19	A'	1226	1169	1.18
20	A'	1219	1162	0.02
21	A'	1168	1114	0.56
22	A'	1117	1066	1.40
23	A'	1070	1021	3.30
24	A'	992	946	10.26
25	A'	892	851	2.87
26	A'	865	825	1.59
27	A'	760	725	2.19
28	A'	615	587	1.57
29	A'	554	529	0.18
30	A'	395	377	1.37
31	A"	3104	2960	10.00
32	A"	1172	1118	1.99
33	A"	1033	985	0.16
34	A"	1005	958	1.88
35	A"	988	942	0.64
36	A"	971	926	5.04
37	A"	905	863	0.50
38	A"	812	775	71.88
39	A"	756	721	16.93
40	A"	732	698	16.87
41	A"	575	549	5.24
42	A"	440	419	10.69
43	A"	407	388	4.62
44	A"	217	207	4.02
45	A"	200	191	0.52

Unscaled Zero Point Vibrational Energy (zpe) 31524.8 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 30065.2 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 B1B95/6-31G

A	B	C
0.12646	0.05285	0.03753

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	-0.014	0.000
C2	-1.855	-1.344	0.000
C3	-0.495	-1.658	0.000
C4	-1.352	1.031	0.000
C5	0.000	0.724	0.000
C6	0.432	-0.619	0.000
C7	1.895	-0.624	0.000
C8	2.353	0.643	0.000
C9	1.208	1.624	0.000
H10	-3.340	0.209	0.000
H11	-2.589	-2.140	0.000
H12	-0.171	-2.692	0.000
H13	-1.690	2.061	0.000
H14	2.500	-1.520	0.000
H15	3.390	0.947	0.000
H16	1.234	2.281	0.878
H17	1.234	2.281	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3960	2.4267	1.3980	2.3966	2.7784	4.2193	4.6792	3.8540	1.0830	2.1482	3.4089	2.1571	5.0118	5.7507	4.2880	4.2880
C2	1.3960		1.3954	2.4274	2.7777	2.3987	3.8180	4.6530	4.2649	2.1487	1.0832	2.1573	3.4083	4.3586	5.7228	4.8424	4.8424
C3	2.4267	1.3954		2.8223	2.4332	1.3929	2.6042	3.6617	3.6980	3.4028	2.1484	1.0834	3.9061	2.9988	4.6776	4.3908	4.3908
C4	1.3980	2.4274	2.8223		1.3860	2.4293	3.6440	3.7245	2.6278	2.1515	3.4038	3.9057	1.0839	4.6197	4.7420	3.0030	3.0030
C5	2.3966	2.7777	2.4332	1.3860		1.4103	2.3255	2.3540	1.5067	3.3794	3.8608	3.4201	2.1547	3.3592	3.3970	2.1720	2.1720
C6	2.7784	2.3987	1.3929	2.4293	1.4103		1.4631	2.2984	2.3732	3.8614	3.3822	2.1590	3.4176	2.2562	3.3467	3.1341	3.1341
C7	4.2193	3.8180	2.6042	3.6440	2.3255	1.4631		1.3476	2.3505	5.3006	4.7332	2.9226	4.4787	1.0808	2.1686	3.1061	3.1061
C8	4.6792	4.6530	3.6617	3.7245	2.3540	2.2984	1.3476		1.5069	5.7091	5.6716	4.1822	4.2839	2.1678	1.0805	2.1690	2.1690
C9	3.8540	4.2649	3.6980	2.6278	1.5067	2.3732	2.3505	1.5069		4.7633	5.3467	4.5308	2.9311	3.3984	2.2839	1.0970	1.0970
H10	1.0830	2.1487	3.4028	2.1515	3.3794	3.8614	5.3006	5.7091	4.7633		2.4661	4.2965	2.4801	6.0906	6.7699	5.0974	5.0974
H11	2.1482	1.0832	2.1484	3.4038	3.8608	3.3822	4.7332	5.6716	5.3467	2.4661		2.4806	4.2958	5.1271	6.7286	5.9102	5.9102
H12	3.4089	2.1573	1.0834	3.9057	3.4201	2.1590	2.9226	4.1822	4.5308	4.2965	2.4806		4.9895	2.9170	5.0908	5.2415	5.2415
H13	2.1571	3.4083	3.9061	1.0839	2.1547	3.4176	4.4787	4.2839	2.9311	2.4801	4.2958	4.9895		5.5114	5.2003	3.0608	3.0608
H14	5.0118	4.3586	2.9988	4.6197	3.3592	2.2562	1.0808	2.1678	3.3984	6.0906	5.1271	2.9170	5.5114		2.6217	4.1010	4.1010
H15	5.7507	5.7228	4.6776	4.7420	3.3970	3.3467	2.1686	1.0805	2.2839	6.7699	6.7286	5.0908	5.2003	2.6217		2.6830	2.6830
H16	4.2880	4.8424	4.3908	3.0030	2.1720	3.1341	3.1061	2.1690	1.0970	5.0974	5.9102	5.2415	3.0608	4.1010	2.6830		1.7560
H17	4.2880	4.8424	4.3908	3.0030	2.1720	3.1341	3.1061	2.1690	1.0970	5.0974	5.9102	5.2415	3.0608	4.1010	2.6830	1.7560

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.772	C1	C2	H11	119.578
C1	C4	C5	118.825	C1	C4	H13	120.188
C2	C1	C4	120.638	C2	C1	H10	119.633
C2	C3	C6	118.692	C2	C3	H12	120.469
C3	C2	H11	119.651	C3	C6	C5	120.453
C3	C6	C7	131.506	C4	C1	H10	119.729
C4	C5	C6	120.621	C4	C5	C9	130.529
C5	C4	H13	120.987	C5	C6	C7	108.041
C5	C9	C8	102.729	C5	C9	H16	112.110
C5	C9	H17	112.110	C6	C3	H12	120.840
C6	C5	C9	108.850	C6	C7	C8	109.645
C6	C7	H14	124.288	C7	C8	C9	110.735
C7	C8	H15	126.175	C8	C7	H14	126.067
C8	C9	H16	111.851	C8	C9	H17	111.851
C9	C8	H15	123.090	H16	C9	H17	106.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.169
3	C	-0.147
4	C	-0.155
5	C	-0.006
6	C	-0.020
7	C	-0.085
8	C	-0.173
9	C	-0.392
10	H	0.150
11	H	0.151
12	H	0.155
13	H	0.153
14	H	0.161
15	H	0.157
16	H	0.194
17	H	0.194

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

	x	y	z	Total
	0.408	0.594	0.000	0.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.084	0.664	0.000
y	0.664	-45.765	0.000
z	0.000	0.000	-56.208

Traceless
	x	y	z
x	3.903	0.664	0.000
y	0.664	5.881	0.000
z	0.000	0.000	-9.783

Polar
3z²-r²	-19.567
x²-y²	-1.319
xy	0.664
xz	0.000
yz	0.000

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

	x	y	z
x	17.270	1.632	0.000
y	1.632	14.955	0.000
z	0.000	0.000	4.952

<r²> (average value of r²) Å²

<r²>	292.526
(<r²>)^1/2	17.103

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)