CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-345.339054
Energy at 298.15K	-345.348255
HF Energy	-345.339054
Nuclear repulsion energy	396.187073

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3087	25.61
2	A'	3390	3060	4.11
3	A'	3383	3055	34.00
4	A'	3367	3040	42.57
5	A'	3354	3028	5.36
6	A'	3345	3021	3.38
7	A'	3188	2878	20.60
8	A'	1821	1645	3.09
9	A'	1797	1623	0.07
10	A'	1765	1594	0.32
11	A'	1643	1484	15.55
12	A'	1636	1477	7.97
13	A'	1609	1453	8.03
14	A'	1515	1368	2.69
15	A'	1470	1327	0.28
16	A'	1409	1272	0.54
17	A'	1379	1245	4.35
18	A'	1329	1200	0.70
19	A'	1304	1178	1.44
20	A'	1288	1163	0.70
21	A'	1249	1128	0.30
22	A'	1201	1084	1.29
23	A'	1128	1019	2.68
24	A'	1025	926	10.27
25	A'	952	860	2.62
26	A'	921	832	2.02
27	A'	809	731	1.82
28	A'	666	601	1.40
29	A'	591	533	0.21
30	A'	422	381	1.43
31	A"	3220	2908	19.90
32	A"	1285	1160	2.40
33	A"	1170	1056	0.36
34	A"	1133	1023	2.05
35	A"	1106	999	0.01
36	A"	1082	977	11.72
37	A"	1011	913	0.01
38	A"	899	812	90.86
39	A"	837	756	22.30
40	A"	807	729	18.65
41	A"	629	568	6.13
42	A"	488	441	12.96
43	A"	447	403	3.03
44	A"	236	213	3.99
45	A"	218	196	0.94

Unscaled Zero Point Vibrational Energy (zpe) 33471.4 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 30221.3 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 HF/6-31G

A	B	C
0.12755	0.05301	0.03771

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.276	-0.004	0.000
C2	-1.859	-1.329	0.000
C3	-0.504	-1.646	0.000
C4	-1.345	1.032	0.000
C5	0.000	0.721	0.000
C6	0.420	-0.615	0.000
C7	1.893	-0.632	0.000
C8	2.355	0.620	0.000
C9	1.218	1.619	0.000
H10	-3.325	0.223	0.000
H11	-2.590	-2.115	0.000
H12	-0.187	-2.672	0.000
H13	-1.676	2.054	0.000
H14	2.485	-1.524	0.000
H15	3.385	0.911	0.000
H16	1.249	2.265	0.874
H17	1.249	2.265	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3890	2.4154	1.3933	2.3884	2.7644	4.2155	4.6723	3.8520	1.0733	2.1343	3.3882	2.1441	4.9978	5.7344	4.2820	4.2820
C2	1.3890		1.3910	2.4166	2.7668	2.3880	3.8157	4.6422	4.2608	2.1350	1.0734	2.1442	3.3882	4.3485	5.7023	4.8308	4.8308
C3	2.4154	1.3910		2.8071	2.4198	1.3846	2.6030	3.6480	3.6914	3.3835	2.1372	1.0738	3.8813	2.9923	4.6549	4.3740	4.3740
C4	1.3933	2.4166	2.8071		1.3803	2.4144	3.6398	3.7222	2.6285	2.1392	3.3847	3.8809	1.0742	4.6046	4.7313	3.0016	3.0016
C5	2.3884	2.7668	2.4198	1.3803		1.4004	2.3260	2.3568	1.5132	3.3618	3.8401	3.3977	2.1416	3.3487	3.3905	2.1698	2.1698
C6	2.7644	2.3880	1.3846	2.4144	1.4004		1.4726	2.2951	2.3724	3.8377	3.3627	2.1444	3.3940	2.2561	3.3348	3.1217	3.1217
C7	4.2155	3.8157	2.6030	3.6398	2.3260	1.4726		1.3337	2.3496	5.2870	4.7213	2.9137	4.4661	1.0711	2.1464	3.0928	3.0928
C8	4.6723	4.6422	3.6480	3.7222	2.3568	2.2951	1.3337		1.5139	5.6933	5.6501	4.1588	4.2780	2.1473	1.0709	2.1661	2.1661
C9	3.8520	4.2608	3.6914	2.6285	1.5132	2.3724	2.3496	1.5139		4.7520	5.3327	4.5151	2.9257	3.3888	2.2802	1.0869	1.0869
H10	1.0733	2.1350	3.3835	2.1392	3.3618	3.8377	5.2870	5.6933	4.7520		2.4511	4.2691	2.4644	6.0671	6.7451	5.0845	5.0845
H11	2.1343	1.0734	2.1372	3.3847	3.8401	3.3627	4.7213	5.6501	5.3327	2.4511		2.4659	4.2685	5.1092	6.6974	5.8891	5.8891
H12	3.3882	2.1442	1.0738	3.8809	3.3977	2.1444	2.9137	4.1588	4.5151	4.2691	2.4659		4.9550	2.9089	5.0597	5.2151	5.2151
H13	2.1441	3.3882	3.8813	1.0742	2.1416	3.3940	4.4661	4.2780	2.9257	2.4644	4.2685	4.9550		5.4878	5.1882	3.0597	3.0597
H14	4.9978	4.3485	2.9923	4.6046	3.3487	2.2561	1.0711	2.1473	3.3888	6.0671	5.1092	2.9089	5.4878		2.5958	4.0796	4.0796
H15	5.7344	5.7023	4.6549	4.7313	3.3905	3.3348	2.1464	1.0709	2.2802	6.7451	6.6974	5.0597	5.1882	2.5958		2.6754	2.6754
H16	4.2820	4.8308	4.3740	3.0016	2.1698	3.1217	3.0928	2.1661	1.0869	5.0845	5.8891	5.2151	3.0597	4.0796	2.6754		1.7476
H17	4.2820	4.8308	4.3740	3.0016	2.1698	3.1217	3.0928	2.1661	1.0869	5.0845	5.8891	5.2151	3.0597	4.0796	2.6754	1.7476

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.652	C1	C2	H11	119.623
C1	C4	C5	118.886	C1	C4	H13	120.114
C2	C1	C4	120.586	C2	C1	H10	119.690
C2	C3	C6	118.715	C2	C3	H12	120.357
C3	C2	H11	119.725	C3	C6	C5	120.646
C3	C6	C7	131.266	C4	C1	H10	119.724
C4	C5	C6	120.515	C4	C5	C9	130.521
C5	C4	H13	121.000	C5	C6	C7	108.088
C5	C9	C8	102.262	C5	C9	H16	112.090
C5	C9	H17	112.090	C6	C3	H12	120.928
C6	C5	C9	108.964	C6	C7	C8	109.638
C6	C7	H14	124.225	C7	C8	C9	111.047
C7	C8	H15	126.066	C8	C7	H14	126.137
C8	C9	H16	111.737	C8	C9	H17	111.737
C9	C8	H15	122.887	H16	C9	H17	107.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.208
3	C	-0.167
4	C	-0.186
5	C	-0.055
6	C	-0.099
7	C	-0.106
8	C	-0.206
9	C	-0.353
10	H	0.194
11	H	0.194
12	H	0.205
13	H	0.202
14	H	0.210
15	H	0.196
16	H	0.193
17	H	0.193

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

	x	y	z	Total
	0.413	0.501	0.000	0.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.980	0.567	0.000
y	0.567	-46.866	0.000
z	0.000	0.000	-57.921

Traceless
	x	y	z
x	4.413	0.567	0.000
y	0.567	6.084	0.000
z	0.000	0.000	-10.498

Polar
3z²-r²	-20.995
x²-y²	-1.114
xy	0.567
xz	0.000
yz	0.000

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

	x	y	z
x	16.126	1.654	0.000
y	1.654	14.638	0.000
z	0.000	0.000	4.835

<r²> (average value of r²) Å²

<r²>	291.937
(<r²>)^1/2	17.086

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HF/6-31G

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: HF/6-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)