CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G**

	hartrees
Energy at 0K	-347.710329
Energy at 298.15K	-347.718831
HF Energy	-347.710329
Nuclear repulsion energy	395.380636

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 B3PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3106	14.54
2	A'	3202	3084	4.86
3	A'	3199	3081	21.19
4	A'	3187	3069	27.84
5	A'	3176	3058	3.03
6	A'	3169	3052	3.56
7	A'	3028	2917	12.12
8	A'	1666	1604	2.25
9	A'	1648	1588	0.45
10	A'	1613	1553	0.59
11	A'	1496	1441	9.23
12	A'	1493	1438	7.32
13	A'	1425	1372	14.43
14	A'	1402	1350	1.05
15	A'	1353	1303	4.71
16	A'	1317	1268	0.18
17	A'	1254	1207	2.87
18	A'	1232	1187	2.81
19	A'	1186	1143	1.00
20	A'	1175	1132	0.02
21	A'	1132	1091	0.63
22	A'	1088	1048	1.72
23	A'	1048	1009	4.58
24	A'	968	932	11.30
25	A'	874	841	3.15
26	A'	846	815	1.57
27	A'	745	718	2.55
28	A'	603	581	1.64
29	A'	542	522	0.15
30	A'	388	374	1.51
31	A"	3057	2944	8.34
32	A"	1145	1102	1.74
33	A"	991	954	0.03
34	A"	966	930	1.09
35	A"	954	919	0.49
36	A"	933	899	6.05
37	A"	871	839	0.07
38	A"	784	755	57.65
39	A"	733	706	25.76
40	A"	709	683	12.90
41	A"	562	542	5.36
42	A"	425	409	10.61
43	A"	394	379	4.32
44	A"	211	203	4.24
45	A"	194	187	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30803.3 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 29666.6 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 B3PW91/6-311G**

A	B	C
0.12686	0.05294	0.03761

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

Geometric Data calculated at B3PW91/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.278	-0.013	0.000
C2	-1.853	-1.341	0.000
C3	-0.496	-1.655	0.000
C4	-1.351	1.030	0.000
C5	0.000	0.724	0.000
C6	0.430	-0.616	0.000
C7	1.892	-0.623	0.000
C8	2.351	0.640	0.000
C9	1.210	1.619	0.000
H10	-3.340	0.211	0.000
H11	-2.590	-2.138	0.000
H12	-0.171	-2.691	0.000
H13	-1.690	2.062	0.000
H14	2.499	-1.521	0.000
H15	3.391	0.939	0.000
H16	1.237	2.277	0.878
H17	1.237	2.277	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3941	2.4229	1.3961	2.3943	2.7744	4.2141	4.6742	3.8505	1.0851	2.1479	3.4073	2.1572	5.0093	5.7486	4.2860	4.2860
C2	1.3941		1.3929	2.4242	2.7749	2.3959	3.8132	4.6470	4.2594	2.1488	1.0853	2.1570	3.4072	4.3560	5.7187	4.8384	4.8384
C3	2.4229	1.3929		2.8183	2.4307	1.3924	2.6014	3.6566	3.6920	3.4010	2.1483	1.0855	3.9043	2.9984	4.6736	4.3862	4.3862
C4	1.3961	2.4242	2.8183		1.3848	2.4251	3.6397	3.7216	2.6269	2.1514	3.4024	3.9038	1.0861	4.6183	4.7428	3.0033	3.0033
C5	2.3943	2.7749	2.4307	1.3848		1.4074	2.3227	2.3520	1.5046	3.3789	3.8600	3.4194	2.1552	3.3595	3.3982	2.1708	2.1708
C6	2.7744	2.3959	1.3924	2.4251	1.4074		1.4616	2.2942	2.3668	3.8594	3.3819	2.1603	3.4154	2.2582	3.3444	3.1291	3.1291
C7	4.2141	3.8132	2.6014	3.6397	2.3227	1.4616		1.3437	2.3439	5.2975	4.7305	2.9204	4.4765	1.0836	2.1654	3.1006	3.1006
C8	4.6742	4.6470	3.6566	3.7216	2.3520	2.2942	1.3437		1.5037	5.7063	5.6675	4.1772	4.2832	2.1655	1.0830	2.1665	2.1665
C9	3.8505	4.2594	3.6920	2.6269	1.5046	2.3668	2.3439	1.5037		4.7622	5.3433	4.5255	2.9328	3.3944	2.2854	1.0979	1.0979
H10	1.0851	2.1488	3.4010	2.1514	3.3789	3.8594	5.2975	5.7063	4.7622		2.4659	4.2966	2.4800	6.0901	6.7703	5.0975	5.0975
H11	2.1479	1.0853	2.1483	3.4024	3.8600	3.3819	4.7305	5.6675	5.3433	2.4659		2.4811	4.2958	5.1259	6.7260	5.9083	5.9083
H12	3.4073	2.1570	1.0855	3.9038	3.4194	2.1603	2.9204	4.1772	4.5255	4.2966	2.4811		4.9898	2.9150	5.0855	5.2377	5.2377
H13	2.1572	3.4072	3.9043	1.0861	2.1552	3.4154	4.4765	4.2832	2.9328	2.4800	4.2958	4.9898		5.5121	5.2037	3.0628	3.0628
H14	5.0093	4.3560	2.9984	4.6183	3.3595	2.2582	1.0836	2.1655	3.3944	6.0901	5.1259	2.9150	5.5121		2.6164	4.0975	4.0975
H15	5.7486	5.7187	4.6736	4.7428	3.3982	3.3444	2.1654	1.0830	2.2854	6.7703	6.7260	5.0855	5.2037	2.6164		2.6843	2.6843
H16	4.2860	4.8384	4.3862	3.0033	2.1708	3.1291	3.1006	2.1665	1.0979	5.0975	5.9083	5.2377	3.0628	4.0975	2.6843		1.7568
H17	4.2860	4.8384	4.3862	3.0033	2.1708	3.1291	3.1006	2.1665	1.0979	5.0975	5.9083	5.2377	3.0628	4.0975	2.6843	1.7568

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.773	C1	C2	H11	119.542
C1	C4	C5	118.852	C1	C4	H13	120.183
C2	C1	C4	120.639	C2	C1	H10	119.644
C2	C3	C6	118.673	C2	C3	H12	120.485
C3	C2	H11	119.686	C3	C6	C5	120.490
C3	C6	C7	131.413	C4	C1	H10	119.717
C4	C5	C6	120.573	C4	C5	C9	130.733
C5	C4	H13	120.965	C5	C6	C7	108.097
C5	C9	C8	102.862	C5	C9	H16	112.109
C5	C9	H17	112.109	C6	C3	H12	120.841
C6	C5	C9	108.694	C6	C7	C8	109.663
C6	C7	H14	124.384	C7	C8	C9	110.684
C7	C8	H15	125.996	C8	C7	H14	125.953
C8	C9	H16	111.816	C8	C9	H17	111.816
C9	C8	H15	123.320	H16	C9	H17	106.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.105
3	C	-0.065
4	C	-0.075
5	C	-0.133
6	C	-0.038
7	C	-0.053
8	C	-0.158
9	C	-0.162
10	H	0.101
11	H	0.102
12	H	0.091
13	H	0.088
14	H	0.092
15	H	0.108
16	H	0.157
17	H	0.157

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

	x	y	z	Total
	0.443	0.580	0.000	0.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.431	0.609	0.000
y	0.609	-46.121	0.000
z	0.000	0.000	-56.824

Traceless
	x	y	z
x	4.042	0.609	0.000
y	0.609	6.006	0.000
z	0.000	0.000	-10.048

Polar
3z²-r²	-20.095
x²-y²	-1.309
xy	0.609
xz	0.000
yz	0.000

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

	x	y	z
x	18.591	1.681	0.000
y	1.681	15.845	0.000
z	0.000	0.000	6.556

<r²> (average value of r²) Å²

<r²>	292.284
(<r²>)^1/2	17.096

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3PW91/6-311G**

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: B3PW91/6-311G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)