CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-347.745357
Energy at 298.15K	-347.753896
HF Energy	-347.745357
Nuclear repulsion energy	396.152673

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3100	12.85
2	A'	3200	3077	4.63
3	A'	3197	3074	19.50
4	A'	3184	3062	25.66
5	A'	3173	3051	2.57
6	A'	3166	3045	3.72
7	A'	3027	2911	11.68
8	A'	1663	1599	2.19
9	A'	1647	1584	0.37
10	A'	1612	1550	0.81
11	A'	1498	1440	8.29
12	A'	1496	1438	6.81
13	A'	1424	1369	14.81
14	A'	1402	1349	1.04
15	A'	1355	1303	4.33
16	A'	1319	1268	0.27
17	A'	1255	1207	3.16
18	A'	1234	1186	2.39
19	A'	1189	1143	1.00
20	A'	1176	1130	0.02
21	A'	1134	1091	0.58
22	A'	1090	1048	1.46
23	A'	1049	1009	4.36
24	A'	967	929	11.06
25	A'	875	841	3.15
26	A'	847	815	1.51
27	A'	746	717	2.33
28	A'	603	580	1.49
29	A'	542	521	0.12
30	A'	388	373	1.42
31	A"	3054	2936	6.01
32	A"	1145	1101	1.82
33	A"	997	959	0.03
34	A"	972	934	1.37
35	A"	960	923	0.33
36	A"	938	902	6.82
37	A"	876	842	0.02
38	A"	789	758	49.84
39	A"	737	709	29.24
40	A"	712	685	11.10
41	A"	567	545	4.85
42	A"	427	411	8.80
43	A"	397	382	3.52
44	A"	213	204	3.46
45	A"	196	188	0.84

Unscaled Zero Point Vibrational Energy (zpe) 30827.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 29644.0 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-pVTZ

A	B	C
0.12736	0.05315	0.03776

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.273	-0.013	0.000
C2	-1.850	-1.338	0.000
C3	-0.496	-1.652	0.000
C4	-1.348	1.028	0.000
C5	0.000	0.723	0.000
C6	0.429	-0.615	0.000
C7	1.888	-0.623	0.000
C8	2.346	0.638	0.000
C9	1.207	1.616	0.000
H10	-3.333	0.211	0.000
H11	-2.585	-2.134	0.000
H12	-0.171	-2.686	0.000
H13	-1.687	2.058	0.000
H14	2.495	-1.518	0.000
H15	3.385	0.936	0.000
H16	1.235	2.274	0.876
H17	1.235	2.274	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3911	2.4178	1.3932	2.3893	2.7684	4.2056	4.6647	3.8431	1.0832	2.1436	3.4004	2.1527	5.0000	5.7373	4.2787	4.2787
C2	1.3911		1.3900	2.4190	2.7692	2.3907	3.8055	4.6375	4.2514	2.1446	1.0834	2.1526	3.4002	4.3482	5.7073	4.8305	4.8305
C3	2.4178	1.3900		2.8123	2.4258	1.3894	2.5963	3.6492	3.6852	3.3942	2.1442	1.0838	3.8965	2.9934	4.6643	4.3793	4.3793
C4	1.3932	2.4190	2.8123		1.3818	2.4199	3.6323	3.7140	2.6219	2.1472	3.3955	3.8960	1.0843	4.6096	4.7336	2.9984	2.9984
C5	2.3893	2.7692	2.4258	1.3818		1.4046	2.3182	2.3474	1.5021	3.3722	3.8525	3.4130	2.1513	3.3535	3.3918	2.1680	2.1680
C6	2.7684	2.3907	1.3894	2.4199	1.4046		1.4590	2.2898	2.3629	3.8516	3.3751	2.1564	3.4089	2.2547	3.3381	3.1248	3.1248
C7	4.2056	3.8055	2.5963	3.6323	2.3182	1.4590		1.3409	2.3398	5.2871	4.7213	2.9151	4.4680	1.0819	2.1610	3.0960	3.0960
C8	4.6647	4.6375	3.6492	3.7140	2.3474	2.2898	1.3409		1.5010	5.6950	5.6564	4.1693	4.2752	2.1611	1.0811	2.1632	2.1632
C9	3.8431	4.2514	3.6852	2.6219	1.5021	2.3629	2.3398	1.5010		4.7531	5.3334	4.5176	2.9276	3.3884	2.2814	1.0960	1.0960
H10	1.0832	2.1446	3.3942	2.1472	3.3722	3.8516	5.2871	5.6950	4.7531		2.4610	4.2881	2.4747	6.0789	6.7572	5.0887	5.0887
H11	2.1436	1.0834	2.1442	3.3955	3.8525	3.3751	4.7213	5.6564	5.3334	2.4610		2.4761	4.2872	5.1170	6.7130	5.8985	5.8985
H12	3.4004	2.1526	1.0838	3.8960	3.4130	2.1564	2.9151	4.1693	4.5176	4.2881	2.4761		4.9802	2.9106	5.0759	5.2297	5.2297
H13	2.1527	3.4002	3.8965	1.0843	2.1513	3.4089	4.4680	4.2752	2.9276	2.4747	4.2872	4.9802		5.5022	5.1943	3.0578	3.0578
H14	5.0000	4.3482	2.9934	4.6096	3.3535	2.2547	1.0819	2.1611	3.3884	6.0789	5.1170	2.9106	5.5022		2.6105	4.0911	4.0911
H15	5.7373	5.7073	4.6643	4.7336	3.3918	3.3381	2.1610	1.0811	2.2814	6.7572	6.7130	5.0759	5.1943	2.6105		2.6798	2.6798
H16	4.2787	4.8305	4.3793	2.9984	2.1680	3.1248	3.0960	2.1632	1.0960	5.0887	5.8985	5.2297	3.0578	4.0911	2.6798		1.7517
H17	4.2787	4.8305	4.3793	2.9984	2.1680	3.1248	3.0960	2.1632	1.0960	5.0887	5.8985	5.2297	3.0578	4.0911	2.6798	1.7517

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.770	C1	C2	H11	119.536
C1	C4	C5	118.862	C1	C4	H13	120.148
C2	C1	C4	120.640	C2	C1	H10	119.642
C2	C3	C6	118.673	C2	C3	H12	120.462
C3	C2	H11	119.694	C3	C6	C5	120.498
C3	C6	C7	131.415	C4	C1	H10	119.718
C4	C5	C6	120.557	C4	C5	C9	130.728
C5	C4	H13	120.991	C5	C6	C7	108.087
C5	C9	C8	102.824	C5	C9	H16	112.178
C5	C9	H17	112.178	C6	C3	H12	120.865
C6	C5	C9	108.715	C6	C7	C8	109.662
C6	C7	H14	124.425	C7	C8	C9	110.712
C7	C8	H15	125.970	C8	C7	H14	125.913
C8	C9	H16	111.861	C8	C9	H17	111.861
C9	C8	H15	123.318	H16	C9	H17	106.100

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.116
2	C	-0.119
3	C	-0.145
4	C	-0.144
5	C	0.074
6	C	0.064
7	C	-0.156
8	C	-0.151
9	C	-0.127
10	H	0.105
11	H	0.106
12	H	0.097
13	H	0.096
14	H	0.105
15	H	0.115
16	H	0.098
17	H	0.098

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

	x	y	z	Total
	0.456	0.578	0.000	0.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.905	0.590	0.000
y	0.590	-46.454	0.000
z	0.000	0.000	-56.454

Traceless
	x	y	z
x	3.549	0.590	0.000
y	0.590	5.725	0.000
z	0.000	0.000	-9.274

Polar
3z²-r²	-18.549
x²-y²	-1.450
xy	0.590
xz	0.000
yz	0.000

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

	x	y	z
x	19.239	1.682	0.000
y	1.682	16.296	0.000
z	0.000	0.000	7.550

<r²> (average value of r²) Å²

<r²>	291.365
(<r²>)^1/2	17.069

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3PW91/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)