CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-347.632769
Energy at 298.15K	-347.641216
HF Energy	-347.632769
Nuclear repulsion energy	394.682768

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3108	17.82
2	A'	3224	3085	6.10
3	A'	3218	3078	26.73
4	A'	3205	3066	32.63
5	A'	3194	3056	3.32
6	A'	3187	3049	4.33
7	A'	3043	2911	13.59
8	A'	1680	1607	2.42
9	A'	1665	1593	0.38
10	A'	1631	1560	0.40
11	A'	1513	1447	10.01
12	A'	1509	1444	5.61
13	A'	1458	1395	9.30
14	A'	1419	1358	1.27
15	A'	1369	1310	3.36
16	A'	1330	1273	0.21
17	A'	1265	1211	2.48
18	A'	1246	1192	2.37
19	A'	1195	1143	1.22
20	A'	1188	1136	0.06
21	A'	1144	1094	0.45
22	A'	1095	1048	1.12
23	A'	1057	1011	3.34
24	A'	974	932	9.25
25	A'	873	835	2.72
26	A'	845	809	1.46
27	A'	745	713	2.71
28	A'	601	575	1.61
29	A'	543	519	0.16
30	A'	388	371	1.35
31	A"	3074	2941	10.03
32	A"	1154	1104	1.70
33	A"	983	940	0.14
34	A"	961	919	0.28
35	A"	958	916	2.79
36	A"	933	892	3.54
37	A"	875	837	0.43
38	A"	788	754	51.23
39	A"	736	704	16.63
40	A"	709	678	14.84
41	A"	562	538	4.20
42	A"	427	409	6.78
43	A"	395	377	4.71
44	A"	213	204	3.35
45	A"	197	188	0.35

Unscaled Zero Point Vibrational Energy (zpe) 31006.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29664.3 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 B3PW91/6-31G*

A	B	C
0.12639	0.05277	0.03748

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.282	-0.014	0.000
C2	-1.856	-1.344	0.000
C3	-0.496	-1.658	0.000
C4	-1.353	1.032	0.000
C5	0.000	0.725	0.000
C6	0.431	-0.617	0.000
C7	1.894	-0.624	0.000
C8	2.354	0.641	0.000
C9	1.212	1.622	0.000
H10	-3.346	0.211	0.000
H11	-2.593	-2.144	0.000
H12	-0.170	-2.696	0.000
H13	-1.693	2.065	0.000
H14	2.502	-1.524	0.000
H15	3.396	0.942	0.000
H16	1.239	2.284	0.879
H17	1.239	2.284	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3967	2.4276	1.3989	2.3988	2.7796	4.2207	4.6821	3.8579	1.0871	2.1523	3.4137	2.1614	5.0163	5.7584	4.2956	4.2956
C2	1.3967		1.3957	2.4287	2.7800	2.4002	3.8189	4.6548	4.2675	2.1533	1.0873	2.1611	3.4136	4.3613	5.7286	4.8493	4.8493
C3	2.4276	1.3957		2.8233	2.4350	1.3946	2.6047	3.6624	3.6988	3.4078	2.1521	1.0876	3.9114	3.0008	4.6815	4.3960	4.3960
C4	1.3989	2.4287	2.8233		1.3871	2.4295	3.6452	3.7274	2.6316	2.1553	3.4090	3.9109	1.0881	4.6250	4.7502	3.0100	3.0100
C5	2.3988	2.7800	2.4350	1.3871		1.4101	2.3260	2.3555	1.5075	3.3850	3.8672	3.4256	2.1588	3.3644	3.4033	2.1763	2.1763
C6	2.7796	2.4002	1.3946	2.4295	1.4101		1.4631	2.2979	2.3716	3.8666	3.3877	2.1640	3.4216	2.2603	3.3501	3.1368	3.1368
C7	4.2207	3.8189	2.6047	3.6452	2.3260	1.4631		1.3465	2.3482	5.3061	4.7376	2.9246	4.4834	1.0857	2.1703	3.1075	3.1075
C8	4.6821	4.6548	3.6624	3.7274	2.3555	2.2979	1.3465		1.5059	5.7159	5.6770	4.1842	4.2898	2.1707	1.0850	2.1705	2.1705
C9	3.8579	4.2675	3.6988	2.6316	1.5075	2.3716	2.3482	1.5059		4.7708	5.3533	4.5340	2.9377	3.4009	2.2883	1.1001	1.1001
H10	1.0871	2.1533	3.4078	2.1553	3.3850	3.8666	5.3061	5.7159	4.7708		2.4719	4.3051	2.4845	6.0992	6.7816	5.1081	5.1081
H11	2.1523	1.0873	2.1521	3.4090	3.8672	3.3877	4.7376	5.6770	5.3533	2.4719		2.4851	4.3045	5.1319	6.7376	5.9212	5.9212
H12	3.4137	2.1611	1.0876	3.9109	3.4256	2.1640	2.9246	4.1842	4.5340	4.3051	2.4851		4.9989	2.9171	5.0946	5.2492	5.2492
H13	2.1614	3.4136	3.9114	1.0881	2.1588	3.4216	4.4834	4.2898	2.9377	2.4845	4.3045	4.9989		5.5206	5.2115	3.0687	3.0687
H14	5.0163	4.3613	3.0008	4.6250	3.3644	2.2603	1.0857	2.1707	3.4009	6.0992	5.1319	2.9171	5.5206		2.6239	4.1067	4.1067
H15	5.7584	5.7286	4.6815	4.7502	3.4033	3.3501	2.1703	1.0850	2.2883	6.7816	6.7376	5.0946	5.2115	2.6239		2.6877	2.6877
H16	4.2956	4.8493	4.3960	3.0100	2.1763	3.1368	3.1075	2.1705	1.1001	5.1081	5.9212	5.2492	3.0687	4.1067	2.6877		1.7577
H17	4.2956	4.8493	4.3960	3.0100	2.1763	3.1368	3.1075	2.1705	1.1001	5.1081	5.9212	5.2492	3.0687	4.1067	2.6877	1.7577

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.766	C1	C2	H11	119.584
C1	C4	C5	118.862	C1	C4	H13	120.192
C2	C1	C4	120.626	C2	C1	H10	119.686
C2	C3	C6	118.682	C2	C3	H12	120.471
C3	C2	H11	119.650	C3	C6	C5	120.496
C3	C6	C7	131.413	C4	C1	H10	119.688
C4	C5	C6	120.568	C4	C5	C9	130.727
C5	C4	H13	120.947	C5	C6	C7	108.091
C5	C9	C8	102.830	C5	C9	H16	112.210
C5	C9	H17	112.210	C6	C3	H12	120.847
C6	C5	C9	108.705	C6	C7	C8	109.677
C6	C7	H14	124.283	C7	C8	C9	110.697
C7	C8	H15	126.055	C8	C7	H14	126.040
C8	C9	H16	111.855	C8	C9	H17	111.855
C9	C8	H15	123.248	H16	C9	H17	106.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.172
2	C	-0.168
3	C	-0.221
4	C	-0.213
5	C	0.084
6	C	0.099
7	C	-0.158
8	C	-0.176
9	C	-0.430
10	H	0.158
11	H	0.159
12	H	0.159
13	H	0.157
14	H	0.163
15	H	0.164
16	H	0.198
17	H	0.198

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

	x	y	z	Total
	0.425	0.551	0.000	0.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.756	0.605	0.000
y	0.605	-45.600	0.000
z	0.000	0.000	-55.724

Traceless
	x	y	z
x	3.906	0.605	0.000
y	0.605	5.640	0.000
z	0.000	0.000	-9.546

Polar
3z²-r²	-19.092
x²-y²	-1.156
xy	0.605
xz	0.000
yz	0.000

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

	x	y	z
x	17.805	1.657	0.000
y	1.657	15.206	0.000
z	0.000	0.000	5.331

<r²> (average value of r²) Å²

<r²>	292.719
(<r²>)^1/2	17.109

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)