CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-347.330037
Energy at 298.15K	-347.338266
HF Energy	-347.330037
Nuclear repulsion energy	392.213309

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3132	13.85
2	A'	3144	3109	6.01
3	A'	3137	3102	22.18
4	A'	3125	3089	28.83
5	A'	3114	3078	2.39
6	A'	3107	3072	6.70
7	A'	2965	2931	11.72
8	A'	1612	1594	2.17
9	A'	1594	1576	0.39
10	A'	1559	1541	1.30
11	A'	1452	1435	6.59
12	A'	1449	1432	4.10
13	A'	1390	1374	5.34
14	A'	1375	1360	10.50
15	A'	1325	1310	5.25
16	A'	1276	1262	0.09
17	A'	1219	1205	2.26
18	A'	1198	1184	4.21
19	A'	1153	1139	1.05
20	A'	1144	1131	0.04
21	A'	1102	1089	0.78
22	A'	1055	1043	1.87
23	A'	1020	1008	5.47
24	A'	944	933	12.07
25	A'	847	837	3.10
26	A'	820	810	1.65
27	A'	723	715	2.28
28	A'	583	577	1.79
29	A'	528	522	0.13
30	A'	378	373	1.57
31	A"	2996	2962	4.64
32	A"	1099	1086	2.14
33	A"	947	936	0.04
34	A"	920	909	0.71
35	A"	914	903	2.48
36	A"	896	886	4.60
37	A"	836	826	0.12
38	A"	758	750	47.76
39	A"	707	699	40.57
40	A"	682	674	15.50
41	A"	545	539	5.72
42	A"	412	407	9.41
43	A"	382	378	4.39
44	A"	206	203	4.38
45	A"	189	187	0.61

Unscaled Zero Point Vibrational Energy (zpe) 29995.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 29653.8 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/6-31+G**

A	B	C
0.12468	0.05216	0.03703

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.296	-0.018	0.000
C2	-1.865	-1.357	0.000
C3	-0.495	-1.671	0.000
C4	-1.362	1.037	0.000
C5	0.000	0.731	0.000
C6	0.438	-0.621	0.000
C7	1.904	-0.626	0.000
C8	2.366	0.653	0.000
C9	1.215	1.632	0.000
H10	-3.367	0.207	0.000
H11	-2.605	-2.163	0.000
H12	-0.165	-2.715	0.000
H13	-1.706	2.078	0.000
H14	2.518	-1.530	0.000
H15	3.415	0.958	0.000
H16	1.240	2.299	0.884
H17	1.240	2.299	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4070	2.4450	1.4087	2.4151	2.8000	4.2442	4.7105	3.8793	1.0944	2.1672	3.4381	2.1766	5.0465	5.7939	4.3188	4.3188
C2	1.4070		1.4050	2.4463	2.7994	2.4174	3.8390	4.6841	4.2916	2.1684	1.0945	2.1760	3.4381	4.3863	5.7649	4.8769	4.8769
C3	2.4450	1.4050		2.8442	2.4532	1.4051	2.6172	3.6868	3.7201	3.4315	2.1665	1.0950	3.9397	3.0168	4.7122	4.4222	4.4222
C4	1.4087	2.4463	2.8442		1.3964	2.4480	3.6659	3.7486	2.6451	2.1701	3.4328	3.9392	1.0956	4.6534	4.7781	3.0243	3.0243
C5	2.4151	2.7994	2.4532	1.3964		1.4216	2.3386	2.3677	1.5125	3.4079	3.8939	3.4505	2.1735	3.3849	3.4225	2.1856	2.1856
C6	2.8000	2.4174	1.4051	2.4480	1.4216		1.4662	2.3113	2.3835	3.8943	3.4116	2.1791	3.4470	2.2702	3.3699	3.1545	3.1545
C7	4.2442	3.8390	2.6172	3.6659	2.3386	1.4662		1.3602	2.3614	5.3369	4.7641	2.9401	4.5107	1.0930	2.1893	3.1271	3.1271
C8	4.7105	4.6841	3.6868	3.7486	2.3677	2.3113	1.3602		1.5116	5.7510	5.7137	4.2133	4.3146	2.1888	1.0921	2.1815	2.1815
C9	3.8793	4.2916	3.7201	2.6451	1.5125	2.3835	2.3614	1.5116		4.7988	5.3847	4.5612	2.9549	3.4208	2.3011	1.1076	1.1076
H10	1.0944	2.1684	3.4315	2.1701	3.4079	3.8943	5.3369	5.7510	4.7988		2.4886	4.3352	2.5020	6.1365	6.8238	5.1368	5.1368
H11	2.1672	1.0945	2.1665	3.4328	3.8939	3.4116	4.7641	5.7137	5.3847	2.4886		2.5025	4.3345	5.1625	6.7812	5.9559	5.9559
H12	3.4381	2.1760	1.0950	3.9392	3.4505	2.1791	2.9401	4.2133	4.5612	4.3352	2.5025		5.0347	2.9329	5.1292	5.2817	5.2817
H13	2.1766	3.4381	3.9397	1.0956	2.1735	3.4470	4.5107	4.3146	2.9549	2.5020	4.3345	5.0347		5.5556	5.2422	3.0841	3.0841
H14	5.0465	4.3863	3.0168	4.6534	3.3849	2.2702	1.0930	2.1888	3.4208	6.1365	5.1625	2.9329	5.5556		2.6454	4.1327	4.1327
H15	5.7939	5.7649	4.7122	4.7781	3.4225	3.3699	2.1893	1.0921	2.3011	6.8238	6.7812	5.1292	5.2422	2.6454		2.7036	2.7036
H16	4.3188	4.8769	4.4222	3.0243	2.1856	3.1545	3.1271	2.1815	1.1076	5.1368	5.9559	5.2817	3.0841	4.1327	2.7036		1.7685
H17	4.3188	4.8769	4.4222	3.0243	2.1856	3.1545	3.1271	2.1815	1.1076	5.1368	5.9559	5.2817	3.0841	4.1327	2.7036	1.7685

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.796	C1	C2	H11	119.548
C1	C4	C5	118.847	C1	C4	H13	120.203
C2	C1	C4	120.633	C2	C1	H10	119.675
C2	C3	C6	118.691	C2	C3	H12	120.511
C3	C2	H11	119.657	C3	C6	C5	120.423
C3	C6	C7	131.429	C4	C1	H10	119.692
C4	C5	C6	120.611	C4	C5	C9	130.775
C5	C4	H13	120.950	C5	C6	C7	108.149
C5	C9	C8	103.060	C5	C9	H16	112.133
C5	C9	H17	112.133	C6	C3	H12	120.797
C6	C5	C9	108.615	C6	C7	C8	109.662
C6	C7	H14	124.377	C7	C8	C9	110.515
C7	C8	H15	126.087	C8	C7	H14	125.961
C8	C9	H16	111.869	C8	C9	H17	111.869
C9	C8	H15	123.398	H16	C9	H17	105.947

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.001
2	C	-0.075
3	C	0.188
4	C	-0.205
5	C	-0.200
6	C	0.242
7	C	-0.684
8	C	0.249
9	C	-0.756
10	H	0.138
11	H	0.139
12	H	0.141
13	H	0.139
14	H	0.144
15	H	0.146
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
	0.450	0.658	0.000	0.797
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.829	0.657	0.000
y	0.657	-47.085	0.000
z	0.000	0.000	-57.793

Traceless
	x	y	z
x	3.610	0.657	0.000
y	0.657	6.226	0.000
z	0.000	0.000	-9.836

Polar
3z²-r²	-19.673
x²-y²	-1.744
xy	0.657
xz	0.000
yz	0.000

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

	x	y	z
x	20.711	1.827	0.000
y	1.827	17.278	0.000
z	0.000	0.000	8.950

<r²> (average value of r²) Å²

<r²>	297.099
(<r²>)^1/2	17.237

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)