CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-347.430022
Energy at 298.15K	-347.438286
HF Energy	-347.430022
Nuclear repulsion energy	393.842846

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3113	12.16
2	A'	3127	3089	5.45
3	A'	3123	3085	19.60
4	A'	3110	3073	25.94
5	A'	3099	3062	2.36
6	A'	3093	3055	4.93
7	A'	2955	2919	11.08
8	A'	1605	1586	1.94
9	A'	1589	1570	0.50
10	A'	1555	1536	1.02
11	A'	1450	1433	4.83
12	A'	1448	1430	6.86
13	A'	1381	1364	8.18
14	A'	1368	1352	8.66
15	A'	1321	1305	5.52
16	A'	1276	1261	0.16
17	A'	1217	1202	2.48
18	A'	1196	1181	3.78
19	A'	1154	1140	0.78
20	A'	1142	1128	0.00
21	A'	1101	1088	0.69
22	A'	1056	1043	1.49
23	A'	1020	1008	4.58
24	A'	943	931	11.29
25	A'	852	841	3.14
26	A'	825	815	1.55
27	A'	726	718	2.11
28	A'	586	579	1.48
29	A'	529	522	0.11
30	A'	378	373	1.41
31	A"	2979	2943	4.40
32	A"	1102	1089	1.71
33	A"	946	935	0.06
34	A"	925	914	1.34
35	A"	918	907	1.37
36	A"	899	888	5.35
37	A"	840	830	0.04
38	A"	760	751	43.40
39	A"	709	701	32.38
40	A"	685	677	11.81
41	A"	548	541	4.96
42	A"	412	407	8.93
43	A"	384	380	3.27
44	A"	206	204	3.41
45	A"	189	186	0.92

Unscaled Zero Point Vibrational Energy (zpe) 29937.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 29575.5 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 PBEPBE/Def2TZVPP

A	B	C
0.12579	0.05258	0.03734

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	-0.017	0.000
C2	-1.858	-1.350	0.000
C3	-0.495	-1.664	0.000
C4	-1.357	1.033	0.000
C5	0.000	0.727	0.000
C6	0.434	-0.618	0.000
C7	1.897	-0.624	0.000
C8	2.358	0.648	0.000
C9	1.211	1.626	0.000
H10	-3.354	0.206	0.000
H11	-2.597	-2.152	0.000
H12	-0.167	-2.705	0.000
H13	-1.699	2.069	0.000
H14	2.510	-1.525	0.000
H15	3.404	0.951	0.000
H16	1.237	2.289	0.882
H17	1.237	2.289	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4004	2.4331	1.4017	2.4041	2.7862	4.2274	4.6913	3.8641	1.0909	2.1580	3.4228	2.1671	5.0273	5.7715	4.3020	4.3020
C2	1.4004		1.3983	2.4348	2.7869	2.4062	3.8249	4.6653	4.2753	2.1588	1.0911	2.1666	3.4231	4.3710	5.7427	4.8580	4.8580
C3	2.4331	1.3983		2.8307	2.4418	1.3990	2.6090	3.6723	3.7064	3.4160	2.1582	1.0914	3.9226	3.0081	4.6946	4.4051	4.4051
C4	1.4017	2.4348	2.8307		1.3907	2.4359	3.6514	3.7344	2.6358	2.1615	3.4179	3.9221	1.0919	4.6357	4.7610	3.0140	3.0140
C5	2.4041	2.7869	2.4418	1.3907		1.4139	2.3292	2.3592	1.5085	3.3942	3.8778	3.4360	2.1655	3.3719	3.4110	2.1789	2.1789
C6	2.7862	2.4062	1.3990	2.4359	1.4139		1.4631	2.3030	2.3753	3.8770	3.3978	2.1713	3.4317	2.2646	3.3585	3.1425	3.1425
C7	4.2274	3.8249	2.6090	3.6514	2.3292	1.4631		1.3526	2.3523	5.3166	4.7477	2.9313	4.4933	1.0895	2.1791	3.1143	3.1143
C8	4.6913	4.6653	3.6723	3.7344	2.3592	2.3030	1.3526		1.5072	5.7289	5.6919	4.1972	4.2990	2.1783	1.0887	2.1742	2.1742
C9	3.8641	4.2753	3.7064	2.6358	1.5085	2.3753	2.3523	1.5072		4.7811	5.3651	4.5451	2.9442	3.4082	2.2940	1.1034	1.1034
H10	1.0909	2.1588	3.4160	2.1615	3.3942	3.8770	5.3166	5.7289	4.7811		2.4767	4.3163	2.4919	6.1138	6.7986	5.1180	5.1180
H11	2.1580	1.0911	2.1582	3.4179	3.8778	3.3978	4.7477	5.6919	5.3651	2.4767		2.4926	4.3160	5.1455	6.7560	5.9335	5.9335
H12	3.4228	2.1666	1.0914	3.9221	3.4360	2.1713	2.9313	4.1972	4.5451	4.3163	2.4926		5.0140	2.9251	5.1102	5.2620	5.2620
H13	2.1671	3.4231	3.9226	1.0919	2.1655	3.4317	4.4933	4.2990	2.9442	2.4919	4.3160	5.0140		5.5348	5.2241	3.0738	3.0738
H14	5.0273	4.3710	3.0081	4.6357	3.3719	2.2646	1.0895	2.1783	3.4082	6.1138	5.1455	2.9251	5.5348		2.6324	4.1164	4.1164
H15	5.7715	5.7427	4.6946	4.7610	3.4110	3.3585	2.1791	1.0887	2.2940	6.7986	6.7560	5.1102	5.2241	2.6324		2.6949	2.6949
H16	4.3020	4.8580	4.4051	3.0140	2.1789	3.1425	3.1143	2.1742	1.1034	5.1180	5.9335	5.2620	3.0738	4.1164	2.6949		1.7635
H17	4.3020	4.8580	4.4051	3.0140	2.1789	3.1425	3.1143	2.1742	1.1034	5.1180	5.9335	5.2620	3.0738	4.1164	2.6949	1.7635

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.776	C1	C2	H11	119.512
C1	C4	C5	118.845	C1	C4	H13	120.181
C2	C1	C4	120.663	C2	C1	H10	119.598
C2	C3	C6	118.673	C2	C3	H12	120.473
C3	C2	H11	119.713	C3	C6	C5	120.468
C3	C6	C7	131.431	C4	C1	H10	119.739
C4	C5	C6	120.576	C4	C5	C9	130.727
C5	C4	H13	120.974	C5	C6	C7	108.101
C5	C9	C8	102.944	C5	C9	H16	112.136
C5	C9	H17	112.136	C6	C3	H12	120.854
C6	C5	C9	108.696	C6	C7	C8	109.691
C6	C7	H14	124.396	C7	C8	C9	110.568
C7	C8	H15	126.057	C8	C7	H14	125.914
C8	C9	H16	111.851	C8	C9	H17	111.851
C9	C8	H15	123.375	H16	C9	H17	106.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.102
3	C	-0.151
4	C	-0.177
5	C	-0.012
6	C	0.044
7	C	-0.127
8	C	-0.178
9	C	0.018
10	H	0.107
11	H	0.107
12	H	0.101
13	H	0.098
14	H	0.110
15	H	0.107
16	H	0.075
17	H	0.075

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

	x	y	z	Total
	0.458	0.610	0.000	0.763
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.729	0.623	0.000
y	0.623	-47.185	0.000
z	0.000	0.000	-56.942

Traceless
	x	y	z
x	3.335	0.623	0.000
y	0.623	5.651	0.000
z	0.000	0.000	-8.985

Polar
3z²-r²	-17.971
x²-y²	-1.544
xy	0.623
xz	0.000
yz	0.000

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

	x	y	z
x	20.457	1.762	0.000
y	1.762	17.096	0.000
z	0.000	0.000	8.593

<r²> (average value of r²) Å²

<r²>	294.774
(<r²>)^1/2	17.169

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₉H₈ (Indene)