CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-347.789278
Energy at 298.15K	-347.797789
HF Energy	-347.789278
Nuclear repulsion energy	396.335990

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3098	10.89
2	A'	3224	3076	3.51
3	A'	3220	3072	16.61
4	A'	3208	3060	22.00
5	A'	3197	3050	2.26
6	A'	3191	3044	3.38
7	A'	3051	2911	10.54
8	A'	1677	1600	2.29
9	A'	1660	1584	0.34
10	A'	1625	1551	0.96
11	A'	1508	1438	8.64
12	A'	1506	1436	7.58
13	A'	1435	1369	15.31
14	A'	1409	1344	1.33
15	A'	1362	1299	4.51
16	A'	1328	1267	0.21
17	A'	1264	1205	3.14
18	A'	1242	1185	2.38
19	A'	1196	1141	1.15
20	A'	1186	1131	0.02
21	A'	1143	1090	0.69
22	A'	1098	1047	1.76
23	A'	1056	1007	5.18
24	A'	973	928	11.50
25	A'	881	840	3.22
26	A'	852	813	1.48
27	A'	751	717	2.47
28	A'	608	580	1.76
29	A'	547	521	0.15
30	A'	391	373	1.54
31	A"	3081	2940	5.19
32	A"	1150	1097	1.79
33	A"	977	933	0.34
34	A"	969	925	0.85
35	A"	953	909	1.34
36	A"	933	890	5.94
37	A"	876	835	0.15
38	A"	782	746	74.92
39	A"	728	694	6.74
40	A"	701	669	19.57
41	A"	555	530	4.83
42	A"	421	402	8.25
43	A"	392	374	4.15
44	A"	211	201	4.05
45	A"	193	185	0.81

Unscaled Zero Point Vibrational Energy (zpe) 30977.1 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 29552.1 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 mPW1PW91/TZVP

A	B	C
0.12747	0.05321	0.03780

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.272	-0.011	0.000
C2	-1.849	-1.336	0.000
C3	-0.496	-1.650	0.000
C4	-1.347	1.029	0.000
C5	0.000	0.722	0.000
C6	0.428	-0.615	0.000
C7	1.887	-0.624	0.000
C8	2.345	0.635	0.000
C9	1.208	1.615	0.000
H10	-3.332	0.213	0.000
H11	-2.585	-2.131	0.000
H12	-0.172	-2.684	0.000
H13	-1.685	2.059	0.000
H14	2.492	-1.520	0.000
H15	3.384	0.933	0.000
H16	1.236	2.270	0.877
H17	1.236	2.270	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3905	2.4166	1.3925	2.3877	2.7667	4.2041	4.6625	3.8411	1.0830	2.1428	3.3991	2.1521	4.9976	5.7348	4.2756	4.2756
C2	1.3905		1.3893	2.4179	2.7674	2.3892	3.8040	4.6350	4.2490	2.1437	1.0831	2.1519	3.3990	4.3458	5.7047	4.8264	4.8264
C3	2.4166	1.3893		2.8111	2.4242	1.3884	2.5952	3.6469	3.6830	3.3928	2.1433	1.0835	3.8950	2.9915	4.6621	4.3751	4.3751
C4	1.3925	2.4179	2.8111		1.3810	2.4187	3.6315	3.7128	2.6206	2.1464	3.3942	3.8945	1.0840	4.6081	4.7319	2.9965	2.9965
C5	2.3877	2.7674	2.4242	1.3810		1.4038	2.3181	2.3469	1.5016	3.3704	3.8504	3.4112	2.1503	3.3527	3.3910	2.1662	2.1662
C6	2.7667	2.3892	1.3884	2.4187	1.4038		1.4591	2.2887	2.3616	3.8497	3.3733	2.1552	3.4073	2.2542	3.3370	3.1215	3.1215
C7	4.2041	3.8040	2.5952	3.6315	2.3181	1.4591		1.3399	2.3391	5.2854	4.7194	2.9134	4.4669	1.0816	2.1600	3.0933	3.0933
C8	4.6625	4.6350	3.6469	3.7128	2.3469	2.2887	1.3399		1.5009	5.6927	5.6535	4.1665	4.2738	2.1605	1.0809	2.1617	2.1617
C9	3.8411	4.2490	3.6830	2.6206	1.5016	2.3616	2.3391	1.5009		4.7510	5.3307	4.5151	2.9262	3.3877	2.2808	1.0953	1.0953
H10	1.0830	2.1437	3.3928	2.1464	3.3704	3.8497	5.2854	5.6927	4.7510		2.4601	4.2865	2.4742	6.0763	6.7546	5.0857	5.0857
H11	2.1428	1.0831	2.1433	3.3942	3.8504	3.3733	4.7194	5.6535	5.3307	2.4601		2.4752	4.2858	5.1140	6.7100	5.8942	5.8942
H12	3.3991	2.1519	1.0835	3.8945	3.4112	2.1552	2.9134	4.1665	4.5151	4.2865	2.4752		4.9785	2.9080	5.0732	5.2250	5.2250
H13	2.1521	3.3990	3.8950	1.0840	2.1503	3.4073	4.4669	4.2738	2.9262	2.4742	4.2858	4.9785		5.5005	5.1924	3.0565	3.0565
H14	4.9976	4.3458	2.9915	4.6081	3.3527	2.2542	1.0816	2.1605	3.3877	6.0763	5.1140	2.9080	5.5005		2.6104	4.0884	4.0884
H15	5.7348	5.7047	4.6621	4.7319	3.3910	3.3370	2.1600	1.0809	2.2808	6.7546	6.7100	5.0732	5.1924	2.6104		2.6783	2.6783
H16	4.2756	4.8264	4.3751	2.9965	2.1662	3.1215	3.0933	2.1617	1.0953	5.0857	5.8942	5.2250	3.0565	4.0884	2.6783		1.7540
H17	4.2756	4.8264	4.3751	2.9965	2.1662	3.1215	3.0933	2.1617	1.0953	5.0857	5.8942	5.2250	3.0565	4.0884	2.6783	1.7540

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.771	C1	C2	H11	119.541
C1	C4	C5	118.837	C1	C4	H13	120.175
C2	C1	C4	120.647	C2	C1	H10	119.638
C2	C3	C6	118.663	C2	C3	H12	120.471
C3	C2	H11	119.688	C3	C6	C5	120.505
C3	C6	C7	131.380	C4	C1	H10	119.715
C4	C5	C6	120.577	C4	C5	C9	130.724
C5	C4	H13	120.989	C5	C6	C7	108.115
C5	C9	C8	102.824	C5	C9	H16	112.102
C5	C9	H17	112.102	C6	C3	H12	120.866
C6	C5	C9	108.698	C6	C7	C8	109.634
C6	C7	H14	124.387	C7	C8	C9	110.728
C7	C8	H15	125.987	C8	C7	H14	125.979
C8	C9	H16	111.785	C8	C9	H17	111.785
C9	C8	H15	123.285	H16	C9	H17	106.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	C	-0.099
3	C	-0.144
4	C	-0.127
5	C	-0.013
6	C	0.054
7	C	-0.118
8	C	-0.181
9	C	-0.190
10	H	0.101
11	H	0.102
12	H	0.098
13	H	0.091
14	H	0.102
15	H	0.117
16	H	0.144
17	H	0.144

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

	x	y	z	Total
	0.439	0.601	0.000	0.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.823	0.602	0.000
y	0.602	-46.319	0.000
z	0.000	0.000	-57.010

Traceless
	x	y	z
x	3.841	0.602	0.000
y	0.602	6.097	0.000
z	0.000	0.000	-9.939

Polar
3z²-r²	-19.877
x²-y²	-1.504
xy	0.602
xz	0.000
yz	0.000

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

	x	y	z
x	18.907	1.667	0.000
y	1.667	16.182	0.000
z	0.000	0.000	8.110

<r²> (average value of r²) Å²

<r²>	291.182
(<r²>)^1/2	17.064

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: mPW1PW91/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: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)