CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-345.723080
Energy at 298.15K	-345.731643
HF Energy	-345.723080
Nuclear repulsion energy	393.765072

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3129	12.09
2	A'	3235	3103	1.94
3	A'	3225	3094	16.56
4	A'	3211	3081	19.98
5	A'	3200	3070	2.60
6	A'	3193	3064	1.46
7	A'	3057	2933	4.92
8	A'	1648	1581	2.04
9	A'	1635	1568	1.39
10	A'	1608	1543	0.75
11	A'	1512	1451	7.41
12	A'	1504	1443	9.05
13	A'	1472	1412	16.48
14	A'	1400	1343	2.70
15	A'	1366	1311	0.30
16	A'	1337	1283	1.69
17	A'	1259	1208	6.84
18	A'	1243	1192	0.74
19	A'	1220	1170	1.14
20	A'	1207	1158	0.83
21	A'	1162	1115	0.58
22	A'	1112	1067	1.48
23	A'	1053	1010	3.29
24	A'	954	915	10.30
25	A'	889	853	3.52
26	A'	862	827	1.53
27	A'	757	726	1.74
28	A'	623	597	1.48
29	A'	553	530	0.14
30	A'	390	374	1.75
31	A"	3094	2968	4.89
32	A"	1201	1152	1.93
33	A"	1022	981	0.05
34	A"	988	948	3.10
35	A"	974	934	0.00
36	A"	947	909	4.76
37	A"	888	852	0.23
38	A"	797	764	75.51
39	A"	746	716	34.11
40	A"	721	691	12.82
41	A"	570	547	7.21
42	A"	430	413	11.47
43	A"	400	384	6.90
44	A"	212	203	4.88
45	A"	195	187	1.54

Unscaled Zero Point Vibrational Energy (zpe) 31163.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 29898.1 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 B3PW91/3-21G*

A	B	C
0.12572	0.05250	0.03730

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.287	-0.000	0.000
C2	-1.868	-1.334	0.000
C3	-0.508	-1.657	0.000
C4	-1.350	1.043	0.000
C5	0.000	0.727	0.000
C6	0.425	-0.621	0.000
C7	1.897	-0.640	0.000
C8	2.368	0.624	0.000
C9	1.225	1.626	0.000
H10	-3.347	0.230	0.000
H11	-2.608	-2.127	0.000
H12	-0.187	-2.694	0.000
H13	-1.683	2.076	0.000
H14	2.492	-1.544	0.000
H15	3.409	0.920	0.000
H16	1.254	2.270	0.890
H17	1.254	2.270	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3977	2.4309	1.4015	2.3996	2.7819	4.2322	4.6966	3.8698	1.0850	2.1512	3.4151	2.1625	5.0213	5.7694	4.2994	4.2994
C2	1.3977		1.3982	2.4323	2.7819	2.4013	3.8286	4.6669	4.2810	2.1522	1.0852	2.1621	3.4151	4.3646	5.7382	4.8508	4.8508
C3	2.4309	1.3982		2.8282	2.4381	1.3939	2.6112	3.6707	3.7122	3.4090	2.1526	1.0853	3.9138	3.0014	4.6885	4.3955	4.3955
C4	1.4015	2.4323	2.8282		1.3866	2.4333	3.6573	3.7422	2.6405	2.1558	3.4105	3.9135	1.0857	4.6315	4.7609	3.0139	3.0139
C5	2.3996	2.7819	2.4381	1.3866		1.4143	2.3384	2.3706	1.5191	3.3838	3.8670	3.4267	2.1565	3.3716	3.4144	2.1784	2.1784
C6	2.7819	2.4013	1.3939	2.4333	1.4143		1.4721	2.3080	2.3854	3.8669	3.3867	2.1612	3.4235	2.2631	3.3585	3.1370	3.1370
C7	4.2322	3.8286	2.6112	3.6573	2.3384	1.4721		1.3485	2.3632	5.3156	4.7447	2.9266	4.4935	1.0823	2.1722	3.1101	3.1101
C8	4.6966	4.6669	3.6707	3.7422	2.3706	2.3080	1.3485		1.5204	5.7288	5.6865	4.1880	4.3036	2.1714	1.0820	2.1781	2.1781
C9	3.8698	4.2810	3.7122	2.6405	1.5191	2.3854	2.3632	1.5204		4.7803	5.3648	4.5450	2.9424	3.4137	2.2953	1.0994	1.0994
H10	1.0850	2.1522	3.4090	2.1558	3.3838	3.8669	5.3156	5.7288	4.7803		2.4700	4.3048	2.4857	6.1020	6.7911	5.1115	5.1115
H11	2.1512	1.0852	2.1526	3.4105	3.8670	3.3867	4.7447	5.6865	5.3648	2.4700		2.4865	4.3042	5.1331	6.7450	5.9203	5.9203
H12	3.4151	2.1621	1.0853	3.9135	3.4267	2.1612	2.9266	4.1880	4.5450	4.3048	2.4865		4.9991	2.9152	5.0985	5.2453	5.2453
H13	2.1625	3.4151	3.9138	1.0857	2.1565	3.4235	4.4935	4.3036	2.9424	2.4857	4.3042	4.9991		5.5255	5.2214	3.0752	3.0752
H14	5.0213	4.3646	3.0014	4.6315	3.3716	2.2631	1.0823	2.1714	3.4137	6.1020	5.1331	2.9152	5.5255		2.6294	4.1075	4.1075
H15	5.7694	5.7382	4.6885	4.7609	3.4144	3.3585	2.1722	1.0820	2.2953	6.7911	6.7450	5.0985	5.2214	2.6294		2.6941	2.6941
H16	4.2994	4.8508	4.3955	3.0139	2.1784	3.1370	3.1101	2.1781	1.0994	5.1115	5.9203	5.2453	3.0752	4.1075	2.6941		1.7809
H17	4.2994	4.8508	4.3955	3.0139	2.1784	3.1370	3.1101	2.1781	1.0994	5.1115	5.9203	5.2453	3.0752	4.1075	2.6941	1.7809

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.788	C1	C2	H11	119.560
C1	C4	C5	118.780	C1	C4	H13	120.255
C2	C1	C4	120.663	C2	C1	H10	119.661
C2	C3	C6	118.643	C2	C3	H12	120.536
C3	C2	H11	119.652	C3	C6	C5	120.500
C3	C6	C7	131.297	C4	C1	H10	119.676
C4	C5	C6	120.625	C4	C5	C9	130.609
C5	C4	H13	120.965	C5	C6	C7	108.202
C5	C9	C8	102.510	C5	C9	H16	111.593
C5	C9	H17	111.593	C6	C3	H12	120.820
C6	C5	C9	108.766	C6	C7	C8	109.744
C6	C7	H14	124.028	C7	C8	C9	110.778
C7	C8	H15	126.345	C8	C7	H14	126.228
C8	C9	H16	111.476	C8	C9	H17	111.476
C9	C8	H15	122.878	H16	C9	H17	108.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.213
3	C	-0.248
4	C	-0.251
5	C	0.042
6	C	0.013
7	C	-0.192
8	C	-0.196
9	C	-0.515
10	H	0.213
11	H	0.213
12	H	0.211
13	H	0.209
14	H	0.211
15	H	0.213
16	H	0.253
17	H	0.253

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

	x	y	z	Total
	0.423	0.584	0.000	0.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.242	0.715	0.000
y	0.715	-45.209	0.000
z	0.000	0.000	-57.842

Traceless
	x	y	z
x	5.284	0.715	0.000
y	0.715	6.833	0.000
z	0.000	0.000	-12.116

Polar
3z²-r²	-24.233
x²-y²	-1.033
xy	0.715
xz	0.000
yz	0.000

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

	x	y	z
x	16.903	1.604	0.000
y	1.604	14.444	0.000
z	0.000	0.000	4.282

<r²> (average value of r²) Å²

<r²>	294.147
(<r²>)^1/2	17.151

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)