CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-345.585376
Energy at 298.15K	-345.594410
HF Energy	-345.585376
Nuclear repulsion energy	397.615021

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3051	18.54
2	A'	3344	3031	26.20
3	A'	3341	3028	5.20
4	A'	3330	3019	33.76
5	A'	3318	3007	3.96
6	A'	3310	3000	3.31
7	A'	3165	2868	26.04
8	A'	1798	1630	2.32
9	A'	1777	1611	1.16
10	A'	1744	1581	0.78
11	A'	1620	1469	14.74
12	A'	1610	1459	7.25
13	A'	1571	1424	5.26
14	A'	1496	1356	4.26
15	A'	1446	1310	0.08
16	A'	1368	1240	1.60
17	A'	1342	1216	1.64
18	A'	1301	1179	0.84
19	A'	1270	1151	1.85
20	A'	1218	1104	0.04
21	A'	1205	1092	1.78
22	A'	1171	1062	0.98
23	A'	1105	1002	3.87
24	A'	1009	914	10.22
25	A'	929	842	2.86
26	A'	895	811	2.69
27	A'	788	714	2.51
28	A'	644	584	1.36
29	A'	575	521	0.13
30	A'	412	373	1.24
31	A"	3189	2890	14.97
32	A"	1261	1143	2.15
33	A"	1103	1000	0.05
34	A"	1093	991	0.28
35	A"	1068	968	0.18
36	A"	1045	947	11.75
37	A"	973	882	0.00
38	A"	866	785	76.14
39	A"	808	732	21.45
40	A"	781	708	14.89
41	A"	612	554	5.38
42	A"	471	427	10.76
43	A"	433	393	1.99
44	A"	229	208	3.68
45	A"	212	192	1.31

Unscaled Zero Point Vibrational Energy (zpe) 32806.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 29735.4 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 HF/Def2TZVPP

A	B	C
0.12854	0.05340	0.03799

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.263	0.000	0.000
C2	-1.850	-1.317	0.000
C3	-0.505	-1.635	0.000
C4	-1.336	1.029	0.000
C5	0.000	0.717	0.000
C6	0.416	-0.610	0.000
C7	1.882	-0.630	0.000
C8	2.343	0.609	0.000
C9	1.214	1.605	0.000
H10	-3.311	0.227	0.000
H11	-2.582	-2.101	0.000
H12	-0.190	-2.660	0.000
H13	-1.665	2.050	0.000
H14	2.477	-1.519	0.000
H15	3.375	0.891	0.000
H16	1.248	2.251	0.872
H17	1.248	2.251	-0.872

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3811	2.4010	1.3844	2.3737	2.7478	4.1925	4.6460	3.8296	1.0721	2.1253	3.3731	2.1355	4.9782	5.7084	4.2611	4.2611
C2	1.3811		1.3817	2.4019	2.7495	2.3740	3.7947	4.6144	4.2342	2.1261	1.0722	2.1354	3.3730	4.3322	5.6729	4.8059	4.8059
C3	2.4010	1.3817		2.7906	2.4053	1.3784	2.5903	3.6263	3.6679	3.3675	2.1285	1.0726	3.8636	2.9850	4.6304	4.3520	4.3520
C4	1.3844	2.4019	2.7906		1.3724	2.3993	3.6204	3.7030	2.6148	2.1312	3.3686	3.8632	1.0730	4.5869	4.7139	2.9892	2.9892
C5	2.3737	2.7495	2.4053	1.3724		1.3901	2.3137	2.3452	1.5044	3.3470	3.8216	3.3820	2.1333	3.3372	3.3799	2.1620	2.1620
C6	2.7478	2.3740	1.3784	2.3993	1.3901		1.4659	2.2802	2.3540	3.8199	3.3485	2.1380	3.3775	2.2531	3.3181	3.1048	3.1048
C7	4.1925	3.7947	2.5903	3.6204	2.3137	1.4659		1.3220	2.3319	5.2630	4.7002	2.9008	4.4454	1.0708	2.1313	3.0760	3.0760
C8	4.6460	4.6144	3.6263	3.7030	2.3452	2.2802	1.3220		1.5047	5.6667	5.6215	4.1357	4.2588	2.1331	1.0703	2.1573	2.1573
C9	3.8296	4.2342	3.6679	2.6148	1.5044	2.3540	2.3319	1.5047		4.7302	5.3050	4.4900	2.9134	3.3698	2.2761	1.0860	1.0860
H10	1.0721	2.1261	3.3675	2.1312	3.3470	3.8199	5.2630	5.6667	4.7302		2.4394	4.2520	2.4564	6.0462	6.7193	5.0641	5.0641
H11	2.1253	1.0722	2.1285	3.3686	3.8216	3.3485	4.7002	5.6215	5.3050	2.4394		2.4571	4.2514	5.0929	6.6666	5.8630	5.8630
H12	3.3731	2.1354	1.0726	3.8632	3.3820	2.1380	2.9008	4.1357	4.4900	4.2520	2.4571		4.9362	2.9008	5.0319	5.1915	5.1915
H13	2.1355	3.3730	3.8636	1.0730	2.1333	3.3775	4.4454	4.2588	2.9134	2.4564	4.2514	4.9362		5.4683	5.1720	3.0474	3.0474
H14	4.9782	4.3322	2.9850	4.5869	3.3372	2.2531	1.0708	2.1331	3.3698	6.0462	5.0929	2.9008	5.4683		2.5721	4.0608	4.0608
H15	5.7084	5.6729	4.6304	4.7139	3.3799	3.3181	2.1313	1.0703	2.2761	6.7193	6.6666	5.0319	5.1720	2.5721		2.6713	2.6713
H16	4.2611	4.8059	4.3520	2.9892	2.1620	3.1048	3.0760	2.1573	1.0860	5.0641	5.8630	5.1915	3.0474	4.0608	2.6713		1.7435
H17	4.2611	4.8059	4.3520	2.9892	2.1620	3.1048	3.0760	2.1573	1.0860	5.0641	5.8630	5.1915	3.0474	4.0608	2.6713	1.7435

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.695	C1	C2	H11	119.531
C1	C4	C5	118.861	C1	C4	H13	120.155
C2	C1	C4	120.576	C2	C1	H10	119.616
C2	C3	C6	118.654	C2	C3	H12	120.406
C3	C2	H11	119.774	C3	C6	C5	120.639
C3	C6	C7	131.175	C4	C1	H10	119.808
C4	C5	C6	120.574	C4	C5	C9	130.655
C5	C4	H13	120.983	C5	C6	C7	108.186
C5	C9	C8	102.407	C5	C9	H16	112.144
C5	C9	H17	112.144	C6	C3	H12	120.940
C6	C5	C9	108.771	C6	C7	C8	109.637
C6	C7	H14	124.567	C7	C8	C9	110.999
C7	C8	H15	125.648	C8	C7	H14	125.796
C8	C9	H16	111.737	C8	C9	H17	111.737
C9	C8	H15	123.353	H16	C9	H17	106.780

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.061
2	C	-0.103
3	C	-0.086
4	C	-0.190
5	C	-0.001
6	C	0.013
7	C	-0.159
8	C	-0.141
9	C	0.054
10	H	0.090
11	H	0.089
12	H	0.090
13	H	0.090
14	H	0.099
15	H	0.093
16	H	0.061
17	H	0.061

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

	x	y	z	Total
	0.470	0.499	0.000	0.686
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.542	0.500	0.000
y	0.500	-47.100	0.000
z	0.000	0.000	-58.049

Traceless
	x	y	z
x	4.033	0.500	0.000
y	0.500	6.195	0.000
z	0.000	0.000	-10.228

Polar
3z²-r²	-20.456
x²-y²	-1.442
xy	0.500
xz	0.000
yz	0.000

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

	x	y	z
x	18.011	1.609	0.000
y	1.609	15.849	0.000
z	0.000	0.000	8.431

<r²> (average value of r²) Å²

<r²>	290.282
(<r²>)^1/2	17.038

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₉H₈ (Indene)