CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-347.747895
Energy at 298.15K	-347.756422
HF Energy	-347.747895
Nuclear repulsion energy	396.233314

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3100	11.39
2	A'	3227	3082	18.69
3	A'	3221	3077	3.97
4	A'	3212	3067	21.09
5	A'	3200	3056	1.66
6	A'	3194	3050	5.28
7	A'	3058	2920	11.75
8	A'	1688	1612	1.89
9	A'	1669	1594	0.44
10	A'	1636	1563	0.93
11	A'	1515	1446	6.46
12	A'	1510	1442	11.10
13	A'	1438	1373	14.03
14	A'	1398	1335	2.47
15	A'	1351	1290	2.51
16	A'	1325	1266	0.69
17	A'	1264	1207	3.80
18	A'	1241	1186	1.31
19	A'	1198	1144	1.43
20	A'	1191	1137	0.10
21	A'	1144	1093	0.72
22	A'	1096	1047	1.68
23	A'	1055	1007	5.33
24	A'	966	923	10.91
25	A'	880	841	3.24
26	A'	853	815	1.35
27	A'	753	719	2.38
28	A'	611	584	1.67
29	A'	549	524	0.13
30	A'	389	372	1.44
31	A"	3093	2953	6.19
32	A"	1163	1111	1.56
33	A"	1000	955	0.02
34	A"	980	936	1.22
35	A"	964	921	0.80
36	A"	942	899	7.44
37	A"	879	840	0.46
38	A"	784	749	69.01
39	A"	729	696	18.96
40	A"	705	673	15.30
41	A"	563	537	4.90
42	A"	424	405	8.66
43	A"	390	372	4.46
44	A"	210	201	4.87
45	A"	190	181	0.39

Unscaled Zero Point Vibrational Energy (zpe) 31045.9 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 29648.8 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 wB97X-D/TZVP

A	B	C
0.12746	0.05316	0.03777

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	-0.006	0.000
C2	-1.851	-1.331	0.000
C3	-0.500	-1.647	0.000
C4	-1.345	1.031	0.000
C5	0.000	0.721	0.000
C6	0.425	-0.613	0.000
C7	1.887	-0.627	0.000
C8	2.348	0.628	0.000
C9	1.210	1.612	0.000
H10	-3.331	0.219	0.000
H11	-2.588	-2.125	0.000
H12	-0.176	-2.681	0.000
H13	-1.680	2.062	0.000
H14	2.491	-1.524	0.000
H15	3.388	0.921	0.000
H16	1.239	2.265	0.878
H17	1.239	2.265	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3899	2.4149	1.3906	2.3849	2.7637	4.2049	4.6624	3.8395	1.0828	2.1418	3.3975	2.1510	4.9984	5.7346	4.2718	4.2718
C2	1.3899		1.3881	2.4158	2.7636	2.3866	3.8044	4.6334	4.2469	2.1425	1.0829	2.1510	3.3973	4.3464	5.7027	4.8217	4.8217
C3	2.4149	1.3881		2.8084	2.4200	1.3868	2.5958	3.6444	3.6805	3.3905	2.1426	1.0833	3.8921	2.9930	4.6592	4.3698	4.3698
C4	1.3906	2.4158	2.8084		1.3805	2.4159	3.6331	3.7148	2.6209	2.1452	3.3915	3.8917	1.0837	4.6093	4.7342	2.9949	2.9949
C5	2.3849	2.7636	2.4200	1.3805		1.4001	2.3193	2.3495	1.5032	3.3682	3.8464	3.4064	2.1494	3.3534	3.3937	2.1655	2.1655
C6	2.7637	2.3866	1.3868	2.4159	1.4001		1.4627	2.2886	2.3599	3.8465	3.3708	2.1534	3.4038	2.2580	3.3367	3.1172	3.1172
C7	4.2049	3.8044	2.5958	3.6331	2.3193	1.4627		1.3367	2.3392	5.2862	4.7196	2.9118	4.4671	1.0813	2.1560	3.0912	3.0912
C8	4.6624	4.6334	3.6444	3.7148	2.3495	2.2886	1.3367		1.5039	5.6930	5.6514	4.1617	4.2751	2.1570	1.0807	2.1636	2.1636
C9	3.8395	4.2469	3.6805	2.6209	1.5032	2.3599	2.3392	1.5039		4.7500	5.3284	4.5116	2.9250	3.3877	2.2842	1.0948	1.0948
H10	1.0828	2.1425	3.3905	2.1452	3.3682	3.8465	5.2862	5.6930	4.7500		2.4579	4.2845	2.4743	6.0768	6.7550	5.0828	5.0828
H11	2.1418	1.0829	2.1426	3.3915	3.8464	3.3708	4.7196	5.6514	5.3284	2.4579		2.4752	4.2837	5.1145	6.7074	5.8891	5.8891
H12	3.3975	2.1510	1.0833	3.8917	3.4064	2.1534	2.9118	4.1617	4.5116	4.2845	2.4752		4.9754	2.9073	5.0676	5.2187	5.2187
H13	2.1510	3.3973	3.8921	1.0837	2.1494	3.4038	4.4671	4.2751	2.9250	2.4743	4.2837	4.9754		5.5005	5.1943	3.0544	3.0544
H14	4.9984	4.3464	2.9930	4.6093	3.3534	2.2580	1.0813	2.1570	3.3877	6.0768	5.1145	2.9073	5.5005		2.6049	4.0862	4.0862
H15	5.7346	5.7027	4.6592	4.7342	3.3937	3.3367	2.1560	1.0807	2.2842	6.7550	6.7074	5.0676	5.1943	2.6049		2.6825	2.6825
H16	4.2718	4.8217	4.3698	2.9949	2.1655	3.1172	3.0912	2.1636	1.0948	5.0828	5.8891	5.2187	3.0544	4.0862	2.6825		1.7569
H17	4.2718	4.8217	4.3698	2.9949	2.1655	3.1172	3.0912	2.1636	1.0948	5.0828	5.8891	5.2187	3.0544	4.0862	2.6825	1.7569

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.750	C1	C2	H11	119.509
C1	C4	C5	118.777	C1	C4	H13	120.253
C2	C1	C4	120.642	C2	C1	H10	119.582
C2	C3	C6	118.649	C2	C3	H12	120.508
C3	C2	H11	119.741	C3	C6	C5	120.532
C3	C6	C7	131.264	C4	C1	H10	119.775
C4	C5	C6	120.649	C4	C5	C9	130.652
C5	C4	H13	120.970	C5	C6	C7	108.204
C5	C9	C8	102.763	C5	C9	H16	111.971
C5	C9	H17	111.971	C6	C3	H12	120.843
C6	C5	C9	108.698	C6	C7	C8	109.598
C6	C7	H14	124.461	C7	C8	C9	110.737
C7	C8	H15	125.894	C8	C7	H14	125.941
C8	C9	H16	111.764	C8	C9	H17	111.764
C9	C8	H15	123.369	H16	C9	H17	106.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.114
3	C	-0.146
4	C	-0.139
5	C	-0.014
6	C	0.016
7	C	-0.116
8	C	-0.190
9	C	-0.209
10	H	0.117
11	H	0.118
12	H	0.114
13	H	0.108
14	H	0.118
15	H	0.134
16	H	0.150
17	H	0.150

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

	x	y	z	Total
	0.428	0.589	0.000	0.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.894	0.598	0.000
y	0.598	-46.384	0.000
z	0.000	0.000	-57.098

Traceless
	x	y	z
x	3.848	0.598	0.000
y	0.598	6.111	0.000
z	0.000	0.000	-9.959

Polar
3z²-r²	-19.918
x²-y²	-1.509
xy	0.598
xz	0.000
yz	0.000

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

	x	y	z
x	18.600	1.610	0.000
y	1.610	16.187	0.000
z	0.000	0.000	8.194

<r²> (average value of r²) Å²

<r²>	291.384
(<r²>)^1/2	17.070

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)