CCCBDB calculation results Page

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

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-347.737865
Energy at 298.15K	-347.746337
HF Energy	-347.737865
Nuclear repulsion energy	395.803913

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3114	11.60
2	A'	3206	3092	3.88
3	A'	3201	3087	17.56
4	A'	3189	3075	23.36
5	A'	3179	3065	2.41
6	A'	3172	3059	3.57
7	A'	3033	2924	11.25
8	A'	1662	1603	2.22
9	A'	1646	1587	0.33
10	A'	1612	1554	1.06
11	A'	1497	1444	7.31
12	A'	1495	1442	7.85
13	A'	1428	1377	15.41
14	A'	1401	1351	1.19
15	A'	1355	1306	4.36
16	A'	1319	1272	0.22
17	A'	1255	1210	3.21
18	A'	1234	1190	2.39
19	A'	1190	1147	1.17
20	A'	1180	1138	0.02
21	A'	1137	1096	0.68
22	A'	1092	1053	1.76
23	A'	1049	1012	5.17
24	A'	966	932	11.52
25	A'	876	845	3.18
26	A'	848	817	1.47
27	A'	747	720	2.38
28	A'	605	583	1.75
29	A'	544	524	0.14
30	A'	390	376	1.54
31	A"	3062	2953	5.50
32	A"	1144	1103	1.76
33	A"	970	935	0.33
34	A"	962	927	0.88
35	A"	946	913	1.51
36	A"	927	894	5.59
37	A"	869	838	0.15
38	A"	777	749	72.60
39	A"	724	698	8.39
40	A"	698	673	19.74
41	A"	552	533	4.90
42	A"	419	404	8.42
43	A"	391	377	4.03
44	A"	210	203	3.94
45	A"	193	186	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30788.8 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 29689.6 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/TZVP

A	B	C
0.12713	0.05306	0.03770

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.275	-0.012	0.000
C2	-1.852	-1.338	0.000
C3	-0.497	-1.653	0.000
C4	-1.348	1.030	0.000
C5	0.000	0.724	0.000
C6	0.429	-0.615	0.000
C7	1.889	-0.625	0.000
C8	2.349	0.636	0.000
C9	1.210	1.617	0.000
H10	-3.336	0.213	0.000
H11	-2.588	-2.134	0.000
H12	-0.173	-2.688	0.000
H13	-1.687	2.061	0.000
H14	2.495	-1.522	0.000
H15	3.389	0.934	0.000
H16	1.238	2.274	0.878
H17	1.238	2.274	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3923	2.4198	1.3944	2.3910	2.7708	4.2093	4.6690	3.8465	1.0844	2.1457	3.4034	2.1548	5.0038	5.7427	4.2820	4.2820
C2	1.3923		1.3911	2.4211	2.7712	2.3927	3.8087	4.6415	4.2549	2.1466	1.0845	2.1545	3.4034	4.3510	5.7125	4.8335	4.8335
C3	2.4198	1.3911		2.8147	2.4276	1.3904	2.5983	3.6520	3.6880	3.3972	2.1461	1.0848	3.9001	2.9949	4.6684	4.3815	4.3815
C4	1.3944	2.4211	2.8147		1.3827	2.4222	3.6359	3.7179	2.6244	2.1492	3.3987	3.8995	1.0854	4.6137	4.7383	3.0009	3.0009
C5	2.3910	2.7712	2.4276	1.3827		1.4061	2.3209	2.3503	1.5037	3.3749	3.8557	3.4159	2.1530	3.3569	3.3956	2.1694	2.1694
C6	2.7708	2.3927	1.3904	2.4222	1.4061		1.4603	2.2918	2.3648	3.8551	3.3780	2.1581	3.4121	2.2563	3.3413	3.1261	3.1261
C7	4.2093	3.8087	2.5983	3.6359	2.3209	1.4603		1.3420	2.3420	5.2920	4.7252	2.9172	4.4725	1.0829	2.1633	3.0976	3.0976
C8	4.6690	4.6415	3.6520	3.7179	2.3503	2.2918	1.3420		1.5028	5.7005	5.6613	4.1724	4.2798	2.1634	1.0823	2.1646	2.1646
C9	3.8465	4.2549	3.6880	2.6244	1.5037	2.3648	2.3420	1.5028		4.7576	5.3380	4.5213	2.9305	3.3918	2.2836	1.0968	1.0968
H10	1.0844	2.1466	3.3972	2.1492	3.3749	3.8551	5.2920	5.7005	4.7576		2.4634	4.2920	2.4772	6.0838	6.7637	5.0931	5.0931
H11	2.1457	1.0845	2.1461	3.3987	3.8557	3.3780	4.7252	5.6613	5.3380	2.4634		2.4781	4.2914	5.1202	6.7191	5.9027	5.9027
H12	3.4034	2.1545	1.0848	3.8995	3.4159	2.1581	2.9172	4.1724	4.5213	4.2920	2.4781		4.9849	2.9116	5.0803	5.2326	5.2326
H13	2.1548	3.4034	3.9001	1.0854	2.1530	3.4121	4.4725	4.2798	2.9305	2.4772	4.2914	4.9849		5.5073	5.1995	3.0611	3.0611
H14	5.0038	4.3510	2.9949	4.6137	3.3569	2.2563	1.0829	2.1634	3.3918	6.0838	5.1202	2.9116	5.5073		2.6142	4.0939	4.0939
H15	5.7427	5.7125	4.6684	4.7383	3.3956	3.3413	2.1633	1.0823	2.2836	6.7637	6.7191	5.0803	5.1995	2.6142		2.6817	2.6817
H16	4.2820	4.8335	4.3815	3.0009	2.1694	3.1261	3.0976	2.1646	1.0968	5.0931	5.9027	5.2326	3.0611	4.0939	2.6817		1.7554
H17	4.2820	4.8335	4.3815	3.0009	2.1694	3.1261	3.0976	2.1646	1.0968	5.0931	5.9027	5.2326	3.0611	4.0939	2.6817	1.7554

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.771	C1	C2	H11	119.544
C1	C4	C5	118.849	C1	C4	H13	120.162
C2	C1	C4	120.643	C2	C1	H10	119.643
C2	C3	C6	118.680	C2	C3	H12	120.458
C3	C2	H11	119.686	C3	C6	C5	120.481
C3	C6	C7	131.398	C4	C1	H10	119.714
C4	C5	C6	120.576	C4	C5	C9	130.747
C5	C4	H13	120.989	C5	C6	C7	108.121
C5	C9	C8	102.840	C5	C9	H16	112.122
C5	C9	H17	112.122	C6	C3	H12	120.862
C6	C5	C9	108.677	C6	C7	C8	109.662
C6	C7	H14	124.377	C7	C8	C9	110.701
C7	C8	H15	126.009	C8	C7	H14	125.961
C8	C9	H16	111.798	C8	C9	H17	111.798
C9	C8	H15	123.290	H16	C9	H17	106.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.105
3	C	-0.139
4	C	-0.122
5	C	-0.020
6	C	0.041
7	C	-0.116
8	C	-0.178
9	C	-0.212
10	H	0.106
11	H	0.107
12	H	0.103
13	H	0.097
14	H	0.106
15	H	0.122
16	H	0.149
17	H	0.149

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

	x	y	z	Total
	0.440	0.605	0.000	0.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.885	0.605	0.000
y	0.605	-46.368	0.000
z	0.000	0.000	-56.989

Traceless
	x	y	z
x	3.793	0.605	0.000
y	0.605	6.070	0.000
z	0.000	0.000	-9.863

Polar
3z²-r²	-19.726
x²-y²	-1.518
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	19.118	1.683	0.000
y	1.683	16.308	0.000
z	0.000	0.000	8.160

<r²> (average value of r²) Å²

<r²>	291.904
(<r²>)^1/2	17.085

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3PW91/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: B3PW91/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)