CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-347.614832
Energy at 298.15K	-347.623083
HF Energy	-347.614832
Nuclear repulsion energy	392.024734

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3129	18.28
2	A'	3121	3104	7.98
3	A'	3114	3097	28.16
4	A'	3100	3083	34.79
5	A'	3089	3072	2.72
6	A'	3083	3066	6.72
7	A'	2938	2922	17.65
8	A'	1583	1574	1.80
9	A'	1573	1564	0.46
10	A'	1543	1534	0.81
11	A'	1443	1435	4.89
12	A'	1439	1431	5.92
13	A'	1395	1388	8.80
14	A'	1358	1350	1.02
15	A'	1313	1306	2.11
16	A'	1272	1265	0.85
17	A'	1206	1199	1.84
18	A'	1195	1188	2.11
19	A'	1153	1147	0.80
20	A'	1145	1139	0.68
21	A'	1105	1099	0.39
22	A'	1054	1049	0.67
23	A'	1013	1007	2.38
24	A'	927	922	8.07
25	A'	845	840	2.60
26	A'	817	813	1.25
27	A'	720	716	1.84
28	A'	585	582	1.28
29	A'	526	523	0.11
30	A'	376	374	1.06
31	A"	2957	2940	11.53
32	A"	1104	1098	1.32
33	A"	932	927	2.09
34	A"	921	916	1.08
35	A"	914	909	0.29
36	A"	881	876	2.12
37	A"	847	842	0.36
38	A"	768	763	32.66
39	A"	719	715	11.85
40	A"	691	688	11.73
41	A"	546	543	2.93
42	A"	417	415	5.07
43	A"	385	383	2.69
44	A"	208	207	2.25
45	A"	191	190	0.18

Unscaled Zero Point Vibrational Energy (zpe) 29827.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 29662.9 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 BLYP/6-31G(2df,p)

A	B	C
0.12467	0.05205	0.03697

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.298	-0.009	0.000
C2	-1.872	-1.349	0.000
C3	-0.504	-1.668	0.000
C4	-1.360	1.042	0.000
C5	0.000	0.732	0.000
C6	0.433	-0.623	0.000
C7	1.903	-0.634	0.000
C8	2.374	0.637	0.000
C9	1.226	1.633	0.000
H10	-3.365	0.220	0.000
H11	-2.614	-2.150	0.000
H12	-0.178	-2.710	0.000
H13	-1.699	2.081	0.000
H14	2.506	-1.543	0.000
H15	3.422	0.936	0.000
H16	1.257	2.301	0.881
H17	1.257	2.301	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4055	2.4431	1.4086	2.4143	2.7988	4.2474	4.7166	3.8871	1.0918	2.1641	3.4336	2.1739	5.0422	5.7969	4.3297	4.3297
C2	1.4055		1.4048	2.4446	2.7987	2.4165	3.8425	4.6879	4.2993	2.1654	1.0920	2.1735	3.4336	4.3819	5.7656	4.8871	4.8871
C3	2.4431	1.4048		2.8413	2.4519	1.4032	2.6199	3.6876	3.7262	3.4277	2.1643	1.0923	3.9341	3.0121	4.7105	4.4300	4.4300
C4	1.4086	2.4446	2.8413		1.3945	2.4463	3.6681	3.7558	2.6519	2.1677	3.4292	3.9336	1.0929	4.6496	4.7824	3.0343	3.0343
C5	2.4143	2.7987	2.4519	1.3945		1.4223	2.3427	2.3762	1.5210	3.4042	3.8907	3.4467	2.1689	3.3839	3.4277	2.1948	2.1948
C6	2.7988	2.4165	1.4032	2.4463	1.4223		1.4705	2.3147	2.3910	3.8906	3.4080	2.1748	3.4428	2.2675	3.3709	3.1629	3.1629
C7	4.2474	3.8425	2.6199	3.6681	2.3427	1.4705		1.3559	2.3660	5.3374	4.7648	2.9398	4.5104	1.0900	2.1840	3.1317	3.1317
C8	4.7166	4.6879	3.6876	3.7558	2.3762	2.3147	1.3559		1.5200	5.7549	5.7142	4.2096	4.3210	2.1840	1.0890	2.1892	2.1892
C9	3.8871	4.2993	3.7262	2.6519	1.5210	2.3910	2.3660	1.5200		4.8035	5.3898	4.5642	2.9582	3.4237	2.3040	1.1062	1.1062
H10	1.0918	2.1654	3.4277	2.1677	3.4042	3.8906	5.3374	5.7549	4.8035		2.4858	4.3293	2.4984	6.1297	6.8247	5.1451	5.1451
H11	2.1641	1.0920	2.1643	3.4292	3.8907	3.4080	4.7648	5.7142	5.3898	2.4858		2.4995	4.3285	5.1553	6.7786	5.9638	5.9638
H12	3.4336	2.1735	1.0923	3.9336	3.4467	2.1748	2.9398	4.2096	4.5642	4.3293	2.4995		5.0264	2.9266	5.1236	5.2863	5.2863
H13	2.1739	3.4336	3.9341	1.0929	2.1689	3.4428	4.5104	4.3210	2.9582	2.4984	4.3285	5.0264		5.5500	5.2466	3.0917	3.0917
H14	5.0422	4.3819	3.0121	4.6496	3.3839	2.2675	1.0900	2.1840	3.4237	6.1297	5.1553	2.9266	5.5500		2.6424	4.1362	4.1362
H15	5.7969	5.7656	4.7105	4.7824	3.4277	3.3709	2.1840	1.0890	2.3040	6.8247	6.7786	5.1236	5.2466	2.6424		2.7067	2.7067
H16	4.3297	4.8871	4.4300	3.0343	2.1948	3.1629	3.1317	2.1892	1.1062	5.1451	5.9638	5.2863	3.0917	4.1362	2.7067		1.7623
H17	4.3297	4.8871	4.4300	3.0343	2.1948	3.1629	3.1317	2.1892	1.1062	5.1451	5.9638	5.2863	3.0917	4.1362	2.7067	1.7623

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.761	C1	C2	H11	119.580
C1	C4	C5	118.923	C1	C4	H13	120.174
C2	C1	C4	120.609	C2	C1	H10	119.718
C2	C3	C6	118.756	C2	C3	H12	120.493
C3	C2	H11	119.658	C3	C6	C5	120.395
C3	C6	C7	131.456	C4	C1	H10	119.673
C4	C5	C6	120.555	C4	C5	C9	130.844
C5	C4	H13	120.903	C5	C6	C7	108.149
C5	C9	C8	102.773	C5	C9	H16	112.357
C5	C9	H17	112.357	C6	C3	H12	120.751
C6	C5	C9	108.601	C6	C7	C8	109.896
C6	C7	H14	123.965	C7	C8	C9	110.582
C7	C8	H15	126.238	C8	C7	H14	126.138
C8	C9	H16	111.973	C8	C9	H17	111.973
C9	C8	H15	123.180	H16	C9	H17	105.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.073
3	C	-0.254
4	C	-0.228
5	C	0.288
6	C	0.325
7	C	-0.162
8	C	-0.063
9	C	-0.386
10	H	0.068
11	H	0.068
12	H	0.066
13	H	0.065
14	H	0.074
15	H	0.077
16	H	0.113
17	H	0.113

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

	x	y	z	Total
	0.440	0.514	0.000	0.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.372	0.529	0.000
y	0.529	-47.215	0.000
z	0.000	0.000	-55.114

Traceless
	x	y	z
x	2.792	0.529	0.000
y	0.529	4.528	0.000
z	0.000	0.000	-7.321

Polar
3z²-r²	-14.641
x²-y²	-1.157
xy	0.529
xz	0.000
yz	0.000

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

	x	y	z
x	19.057	1.715	0.000
y	1.715	15.919	0.000
z	0.000	0.000	6.224

<r²> (average value of r²) Å²

<r²>	296.853
(<r²>)^1/2	17.229

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₉H₈ (Indene)