CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-347.626276
Energy at 298.15K	-347.634790
HF Energy	-347.626276
Nuclear repulsion energy	395.530281

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3131	13.77
2	A'	3233	3107	8.27
3	A'	3232	3107	13.94
4	A'	3220	3095	25.64
5	A'	3208	3084	3.10
6	A'	3201	3077	3.29
7	A'	3058	2940	10.12
8	A'	1695	1629	2.44
9	A'	1678	1613	0.40
10	A'	1642	1579	0.41
11	A'	1509	1450	11.87
12	A'	1504	1446	4.86
13	A'	1424	1368	3.14
14	A'	1400	1346	9.40
15	A'	1363	1310	6.66
16	A'	1317	1266	0.20
17	A'	1260	1211	1.71
18	A'	1236	1188	3.38
19	A'	1183	1137	0.74
20	A'	1168	1123	0.02
21	A'	1128	1084	0.75
22	A'	1080	1038	1.54
23	A'	1055	1014	4.30
24	A'	978	940	10.16
25	A'	871	838	3.03
26	A'	846	813	1.24
27	A'	744	715	2.83
28	A'	596	573	1.62
29	A'	541	520	0.17
30	A'	387	372	1.29
31	A"	3097	2977	6.38
32	A"	1135	1091	1.47
33	A"	1004	965	0.02
34	A"	973	935	1.37
35	A"	963	926	0.08
36	A"	934	898	4.23
37	A"	878	844	0.00
38	A"	790	760	42.61
39	A"	736	708	16.60
40	A"	715	687	9.49
41	A"	565	543	3.78
42	A"	427	410	7.57
43	A"	393	377	4.80
44	A"	211	203	3.70
45	A"	196	189	0.33

Unscaled Zero Point Vibrational Energy (zpe) 31016.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 29813.2 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/cc-pVDZ

A	B	C
0.12693	0.05304	0.03767

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.276	-0.020	0.000
C2	-1.848	-1.347	0.000
C3	-0.490	-1.658	0.000
C4	-1.351	1.025	0.000
C5	0.000	0.722	0.000
C6	0.433	-0.615	0.000
C7	1.893	-0.616	0.000
C8	2.344	0.651	0.000
C9	1.201	1.620	0.000
H10	-3.342	0.202	0.000
H11	-2.585	-2.149	0.000
H12	-0.160	-2.696	0.000
H13	-1.694	2.061	0.000
H14	2.508	-1.514	0.000
H15	3.388	0.957	0.000
H16	1.225	2.282	0.881
H17	1.225	2.282	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3939	2.4227	1.3952	2.3935	2.7735	4.2110	4.6679	3.8441	1.0896	2.1516	3.4116	2.1603	5.0117	5.7472	4.2809	4.2809
C2	1.3939		1.3927	2.4232	2.7736	2.3952	3.8114	4.6431	4.2540	2.1522	1.0897	2.1612	3.4106	4.3592	5.7199	4.8352	4.8352
C3	2.4227	1.3927		2.8177	2.4295	1.3924	2.6009	3.6552	3.6884	3.4048	2.1514	1.0899	3.9080	3.0020	4.6771	4.3857	4.3857
C4	1.3952	2.4232	2.8177		1.3851	2.4242	3.6360	3.7142	2.6209	2.1544	3.4057	3.9076	1.0903	4.6200	4.7399	2.9985	2.9985
C5	2.3935	2.7736	2.4295	1.3851		1.4057	2.3181	2.3449	1.4997	3.3825	3.8632	3.4218	2.1588	3.3600	3.3961	2.1699	2.1699
C6	2.7735	2.3952	1.3924	2.4242	1.4057		1.4598	2.2922	2.3638	3.8630	3.3853	2.1635	3.4182	2.2612	3.3470	3.1297	3.1297
C7	4.2110	3.8114	2.6009	3.6360	2.3181	1.4598		1.3447	2.3408	5.2989	4.7329	2.9224	4.4753	1.0883	2.1699	3.1014	3.1014
C8	4.6679	4.6431	3.6552	3.7142	2.3449	2.2922	1.3447		1.4986	5.7038	5.6684	4.1797	4.2765	2.1708	1.0880	2.1651	2.1651
C9	3.8441	4.2540	3.6884	2.6209	1.4997	2.3638	2.3408	1.4986		4.7595	5.3423	4.5257	2.9279	3.3956	2.2854	1.1018	1.1018
H10	1.0896	2.1522	3.4048	2.1544	3.3825	3.8630	5.2989	5.7038	4.7595		2.4703	4.3045	2.4844	6.0970	6.7725	5.0950	5.0950
H11	2.1516	1.0897	2.1514	3.4057	3.8632	3.3853	4.7329	5.6684	5.3423	2.4703		2.4859	4.3031	5.1325	6.7320	5.9093	5.9093
H12	3.4116	2.1612	1.0899	3.9076	3.4218	2.1635	2.9224	4.1797	4.5257	4.3045	2.4859		4.9979	2.9183	5.0921	5.2412	5.2412
H13	2.1603	3.4106	3.9080	1.0903	2.1588	3.4182	4.4753	4.2765	2.9279	2.4844	4.3031	4.9979		5.5165	5.2001	3.0565	3.0565
H14	5.0117	4.3592	3.0020	4.6200	3.3600	2.2612	1.0883	2.1708	3.3956	6.0970	5.1325	2.9183	5.5165		2.6224	4.1021	4.1021
H15	5.7472	5.7199	4.6771	4.7399	3.3961	3.3470	2.1699	1.0880	2.2854	6.7725	6.7320	5.0921	5.2001	2.6224		2.6852	2.6852
H16	4.2809	4.8352	4.3857	2.9985	2.1699	3.1297	3.1014	2.1651	1.1018	5.0950	5.9093	5.2412	3.0565	4.1021	2.6852		1.7617
H17	4.2809	4.8352	4.3857	2.9985	2.1699	3.1297	3.1014	2.1651	1.1018	5.0950	5.9093	5.2412	3.0565	4.1021	2.6852	1.7617

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.782	C1	C2	H11	119.569
C1	C4	C5	118.831	C1	C4	H13	120.227
C2	C1	C4	120.641	C2	C1	H10	119.631
C2	C3	C6	118.637	C2	C3	H12	120.558
C3	C2	H11	119.649	C3	C6	C5	120.510
C3	C6	C7	131.519	C4	C1	H10	119.728
C4	C5	C6	120.599	C4	C5	C9	130.553
C5	C4	H13	120.942	C5	C6	C7	107.971
C5	C9	C8	102.901	C5	C9	H16	112.139
C5	C9	H17	112.139	C6	C3	H12	120.805
C6	C5	C9	108.848	C6	C7	C8	109.565
C6	C7	H14	124.452	C7	C8	C9	110.715
C7	C8	H15	125.921	C8	C7	H14	125.982
C8	C9	H16	111.829	C8	C9	H17	111.829
C9	C8	H15	123.364	H16	C9	H17	106.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.017
2	C	0.022
3	C	-0.002
4	C	-0.003
5	C	-0.143
6	C	0.020
7	C	0.055
8	C	-0.084
9	C	0.104
10	H	-0.013
11	H	-0.012
12	H	-0.027
13	H	-0.030
14	H	-0.022
15	H	-0.010
16	H	0.065
17	H	0.065

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

	x	y	z	Total
	0.439	0.585	0.000	0.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.689	0.628	0.000
y	0.628	-46.335	0.000
z	0.000	0.000	-56.222

Traceless
	x	y	z
x	3.589	0.628	0.000
y	0.628	5.620	0.000
z	0.000	0.000	-9.210

Polar
3z²-r²	-18.419
x²-y²	-1.354
xy	0.628
xz	0.000
yz	0.000

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

	x	y	z
x	18.367	1.654	0.000
y	1.654	15.753	0.000
z	0.000	0.000	5.896

<r²> (average value of r²) Å²

<r²>	291.981
(<r²>)^1/2	17.087

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B1B95/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)