CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-347.656720
Energy at 298.15K	-347.665214
HF Energy	-347.656720
Nuclear repulsion energy	394.150344

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3124	13.14
2	A'	3213	3101	4.10
3	A'	3211	3099	19.05
4	A'	3199	3087	25.78
5	A'	3187	3076	2.93
6	A'	3180	3069	3.48
7	A'	3034	2928	11.17
8	A'	1676	1618	2.37
9	A'	1657	1599	0.45
10	A'	1621	1565	0.46
11	A'	1497	1445	10.90
12	A'	1493	1440	5.26
13	A'	1415	1365	3.66
14	A'	1397	1348	9.49
15	A'	1355	1307	6.23
16	A'	1310	1265	0.07
17	A'	1252	1208	1.95
18	A'	1229	1186	3.26
19	A'	1179	1138	0.82
20	A'	1166	1125	0.01
21	A'	1125	1085	0.79
22	A'	1078	1040	1.73
23	A'	1049	1012	4.61
24	A'	969	936	10.65
25	A'	870	839	3.10
26	A'	844	814	1.50
27	A'	744	718	2.61
28	A'	599	578	1.60
29	A'	541	523	0.14
30	A'	388	374	1.42
31	A"	3072	2964	6.73
32	A"	1132	1092	1.50
33	A"	995	960	0.02
34	A"	965	931	1.56
35	A"	956	923	0.18
36	A"	930	898	4.16
37	A"	873	842	0.03
38	A"	786	759	42.51
39	A"	733	708	19.02
40	A"	711	686	10.38
41	A"	564	544	3.99
42	A"	426	411	7.90
43	A"	393	379	4.75
44	A"	212	204	3.69
45	A"	196	189	0.44

Unscaled Zero Point Vibrational Energy (zpe) 30828.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 29749.4 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 B3PW91/cc-pVDZ

A	B	C
0.12604	0.05266	0.03740

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.284	-0.017	0.000
C2	-1.856	-1.349	0.000
C3	-0.494	-1.662	0.000
C4	-1.356	1.031	0.000
C5	0.000	0.726	0.000
C6	0.434	-0.617	0.000
C7	1.898	-0.622	0.000
C8	2.354	0.648	0.000
C9	1.209	1.624	0.000
H10	-3.353	0.207	0.000
H11	-2.596	-2.153	0.000
H12	-0.164	-2.703	0.000
H13	-1.698	2.069	0.000
H14	2.512	-1.524	0.000
H15	3.401	0.952	0.000
H16	1.235	2.288	0.883
H17	1.235	2.288	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3986	2.4307	1.4004	2.4020	2.7830	4.2252	4.6855	3.8594	1.0924	2.1581	3.4219	2.1673	5.0266	5.7676	4.2987	4.2987
C2	1.3986		1.3973	2.4318	2.7838	2.4033	3.8232	4.6594	4.2698	2.1591	1.0926	2.1672	3.4216	4.3708	5.7388	4.8539	4.8539
C3	2.4307	1.3973		2.8272	2.4385	1.3967	2.6080	3.6670	3.7011	3.4155	2.1581	1.0927	3.9204	3.0087	4.6912	4.4014	4.4014
C4	1.4004	2.4318	2.8272		1.3894	2.4327	3.6491	3.7292	2.6320	2.1611	3.4168	3.9199	1.0932	4.6348	4.7576	3.0118	3.0118
C5	2.4020	2.7838	2.4385	1.3894		1.4119	2.3278	2.3553	1.5059	3.3933	3.8763	3.4336	2.1649	3.3721	3.4089	2.1783	2.1783
C6	2.7830	2.4033	1.3967	2.4327	1.4119		1.4642	2.3000	2.3721	3.8754	3.3960	2.1699	3.4295	2.2671	3.3575	3.1409	3.1409
C7	4.2252	3.8232	2.6080	3.6491	2.3278	1.4642		1.3496	2.3496	5.3159	4.7469	2.9298	4.4913	1.0910	2.1770	3.1126	3.1126
C8	4.6855	4.6594	3.6670	3.7292	2.3553	2.3000	1.3496		1.5048	5.7243	5.6871	4.1922	4.2940	2.1778	1.0907	2.1730	2.1730
C9	3.8594	4.2698	3.7011	2.6320	1.5059	2.3721	2.3496	1.5048		4.7772	5.3610	4.5404	2.9406	3.4072	2.2934	1.1051	1.1051
H10	1.0924	2.1591	3.4155	2.1611	3.3933	3.8754	5.3159	5.7243	4.7772		2.4781	4.3173	2.4918	6.1148	6.7957	5.1151	5.1151
H11	2.1581	1.0926	2.1581	3.4168	3.8763	3.3960	4.7469	5.6871	5.3610	2.4781		2.4930	4.3163	5.1456	6.7532	5.9309	5.9309
H12	3.4219	2.1672	1.0927	3.9199	3.4336	2.1699	2.9298	4.1922	4.5404	4.3173	2.4930		5.0131	2.9241	5.1066	5.2588	5.2588
H13	2.1673	3.4216	3.9204	1.0932	2.1649	3.4295	4.4913	4.2940	2.9406	2.4918	4.3163	5.0131		5.5345	5.2203	3.0708	3.0708
H14	5.0266	4.3708	3.0087	4.6348	3.3721	2.2671	1.0910	2.1778	3.4072	6.1148	5.1456	2.9241	5.5345		2.6312	4.1161	4.1161
H15	5.7676	5.7388	4.6912	4.7576	3.4089	3.3575	2.1770	1.0907	2.2934	6.7957	6.7532	5.1066	5.2203	2.6312		2.6942	2.6942
H16	4.2987	4.8539	4.4014	3.0118	2.1783	3.1409	3.1126	2.1730	1.1051	5.1151	5.9309	5.2588	3.0708	4.1161	2.6942		1.7661
H17	4.2987	4.8539	4.4014	3.0118	2.1783	3.1409	3.1126	2.1730	1.1051	5.1151	5.9309	5.2588	3.0708	4.1161	2.6942	1.7661

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.773	C1	C2	H11	119.555
C1	C4	C5	118.859	C1	C4	H13	120.211
C2	C1	C4	120.639	C2	C1	H10	119.661
C2	C3	C6	118.669	C2	C3	H12	120.515
C3	C2	H11	119.671	C3	C6	C5	120.506
C3	C6	C7	131.437	C4	C1	H10	119.700
C4	C5	C6	120.554	C4	C5	C9	130.714
C5	C4	H13	120.930	C5	C6	C7	108.057
C5	C9	C8	102.942	C5	C9	H16	112.169
C5	C9	H17	112.169	C6	C3	H12	120.816
C6	C5	C9	108.732	C6	C7	C8	109.586
C6	C7	H14	124.412	C7	C8	C9	110.683
C7	C8	H15	125.951	C8	C7	H14	126.002
C8	C9	H16	111.821	C8	C9	H17	111.821
C9	C8	H15	123.366	H16	C9	H17	106.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	0.010
3	C	-0.031
4	C	-0.029
5	C	-0.111
6	C	0.046
7	C	0.030
8	C	-0.091
9	C	0.063
10	H	-0.001
11	H	0.000
12	H	-0.015
13	H	-0.018
14	H	-0.010
15	H	0.003
16	H	0.075
17	H	0.075

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

	x	y	z	Total
	0.445	0.589	0.000	0.738
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.637	0.635	0.000
y	0.635	-46.268	0.000
z	0.000	0.000	-56.325

Traceless
	x	y	z
x	3.659	0.635	0.000
y	0.635	5.713	0.000
z	0.000	0.000	-9.372

Polar
3z²-r²	-18.744
x²-y²	-1.369
xy	0.635
xz	0.000
yz	0.000

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

	x	y	z
x	18.613	1.689	0.000
y	1.689	15.871	0.000
z	0.000	0.000	5.918

<r²> (average value of r²) Å²

<r²>	293.815
(<r²>)^1/2	17.141

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3PW91/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)