CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-347.788187
Energy at 298.15K	-347.796663
HF Energy	-347.788187
Nuclear repulsion energy	393.746926

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3116	15.12
2	A'	3208	3093	5.83
3	A'	3203	3088	23.69
4	A'	3190	3076	30.37
5	A'	3179	3065	2.41
6	A'	3173	3059	6.19
7	A'	3026	2917	15.04
8	A'	1656	1597	2.08
9	A'	1640	1581	0.57
10	A'	1606	1548	1.32
11	A'	1495	1442	7.24
12	A'	1492	1439	4.52
13	A'	1440	1388	12.23
14	A'	1399	1349	1.56
15	A'	1354	1305	2.77
16	A'	1319	1271	0.37
17	A'	1252	1208	3.29
18	A'	1231	1187	1.80
19	A'	1186	1144	1.63
20	A'	1179	1136	0.13
21	A'	1135	1094	0.58
22	A'	1089	1050	1.66
23	A'	1044	1006	5.07
24	A'	957	923	11.13
25	A'	870	839	2.91
26	A'	841	811	1.60
27	A'	742	715	2.11
28	A'	602	580	1.72
29	A'	541	522	0.12
30	A'	388	374	1.50
31	A"	3052	2942	7.77
32	A"	1143	1102	2.13
33	A"	990	955	0.05
34	A"	966	931	0.51
35	A"	954	920	1.48
36	A"	937	903	6.03
37	A"	873	841	0.09
38	A"	785	757	57.18
39	A"	734	708	31.49
40	A"	707	682	16.95
41	A"	563	543	5.75
42	A"	430	415	9.65
43	A"	397	383	3.51
44	A"	213	206	4.06
45	A"	196	189	0.73

Unscaled Zero Point Vibrational Energy (zpe) 30803.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 29700.8 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 B3LYP/6-31+G**

A	B	C
0.12579	0.05249	0.03729

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.288	-0.013	0.000
C2	-1.862	-1.347	0.000
C3	-0.498	-1.662	0.000
C4	-1.356	1.035	0.000
C5	0.000	0.728	0.000
C6	0.432	-0.618	0.000
C7	1.899	-0.628	0.000
C8	2.362	0.640	0.000
C9	1.216	1.627	0.000
H10	-3.351	0.212	0.000
H11	-2.599	-2.145	0.000
H12	-0.173	-2.699	0.000
H13	-1.695	2.068	0.000
H14	2.505	-1.527	0.000
H15	3.404	0.938	0.000
H16	1.245	2.287	0.879
H17	1.245	2.287	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4006	2.4337	1.4028	2.4054	2.7866	4.2320	4.6958	3.8694	1.0862	2.1550	3.4191	2.1640	5.0267	5.7714	4.3064	4.3064
C2	1.4006		1.3994	2.4352	2.7877	2.4065	3.8288	4.6678	4.2801	2.1559	1.0864	2.1636	3.4192	4.3703	5.7404	4.8608	4.8608
C3	2.4337	1.3994		2.8300	2.4411	1.3979	2.6107	3.6716	3.7091	3.4131	2.1551	1.0868	3.9173	3.0061	4.6893	4.4048	4.4048
C4	1.4028	2.4352	2.8300		1.3904	2.4350	3.6548	3.7385	2.6393	2.1583	3.4147	3.9168	1.0873	4.6337	4.7610	3.0171	3.0171
C5	2.4054	2.7877	2.4411	1.3904		1.4136	2.3328	2.3632	1.5125	3.3906	3.8740	3.4308	2.1612	3.3704	3.4105	2.1800	2.1800
C6	2.7866	2.4065	1.3979	2.4350	1.4136		1.4671	2.3042	2.3785	3.8728	3.3933	2.1663	3.4265	2.2636	3.3553	3.1421	3.1421
C7	4.2320	3.8288	2.6107	3.6548	2.3328	1.4671		1.3499	2.3558	5.3165	4.7464	2.9290	4.4926	1.0849	2.1721	3.1134	3.1134
C8	4.6958	4.6678	3.6716	3.7385	2.3632	2.3042	1.3499		1.5119	5.7288	5.6890	4.1918	4.3008	2.1726	1.0841	2.1750	2.1750
C9	3.8694	4.2801	3.7091	2.6393	1.5125	2.3785	2.3558	1.5119		4.7815	5.3651	4.5432	2.9446	3.4076	2.2938	1.0995	1.0995
H10	1.0862	2.1559	3.4131	2.1583	3.3906	3.8728	5.3165	5.7288	4.7815		2.4747	4.3099	2.4875	6.1087	6.7941	5.1186	5.1186
H11	2.1550	1.0864	2.1551	3.4147	3.8740	3.3933	4.7464	5.6890	5.3651	2.4747		2.4883	4.3094	5.1405	6.7483	5.9319	5.9319
H12	3.4191	2.1636	1.0868	3.9168	3.4308	2.1663	2.9290	4.1918	4.5432	4.3099	2.4883		5.0041	2.9222	5.1008	5.2568	5.2568
H13	2.1640	3.4192	3.9173	1.0873	2.1612	3.4265	4.4926	4.3008	2.9446	2.4875	4.3094	5.0041		5.5288	5.2230	3.0765	3.0765
H14	5.0267	4.3703	3.0061	4.6337	3.3704	2.2636	1.0849	2.1726	3.4076	6.1087	5.1405	2.9222	5.5288		2.6246	4.1119	4.1119
H15	5.7714	5.7404	4.6893	4.7610	3.4105	3.3553	2.1721	1.0841	2.2938	6.7941	6.7483	5.1008	5.2230	2.6246		2.6933	2.6933
H16	4.3064	4.8608	4.4048	3.0171	2.1800	3.1421	3.1134	2.1750	1.0995	5.1186	5.9319	5.2568	3.0765	4.1119	2.6933		1.7585
H17	4.3064	4.8608	4.4048	3.0171	2.1800	3.1421	3.1134	2.1750	1.0995	5.1186	5.9319	5.2568	3.0765	4.1119	2.6933	1.7585

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.734	C1	C2	H11	119.580
C1	C4	C5	118.891	C1	C4	H13	120.157
C2	C1	C4	120.608	C2	C1	H10	119.680
C2	C3	C6	118.704	C2	C3	H12	120.454
C3	C2	H11	119.686	C3	C6	C5	120.513
C3	C6	C7	131.343	C4	C1	H10	119.712
C4	C5	C6	120.549	C4	C5	C9	130.745
C5	C4	H13	120.952	C5	C6	C7	108.144
C5	C9	C8	102.775	C5	C9	H16	112.185
C5	C9	H17	112.185	C6	C3	H12	120.842
C6	C5	C9	108.706	C6	C7	C8	109.691
C6	C7	H14	124.323	C7	C8	C9	110.683
C7	C8	H15	126.000	C8	C7	H14	125.985
C8	C9	H16	111.821	C8	C9	H17	111.821
C9	C8	H15	123.317	H16	C9	H17	106.207

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	-0.059
3	C	0.189
4	C	-0.143
5	C	-0.235
6	C	0.151
7	C	-0.589
8	C	0.207
9	C	-0.614
10	H	0.121
11	H	0.122
12	H	0.124
13	H	0.122
14	H	0.128
15	H	0.129
16	H	0.171
17	H	0.171

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

	x	y	z	Total
	0.443	0.602	0.000	0.747
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.083	0.579	0.000
y	0.579	-47.392	0.000
z	0.000	0.000	-57.825

Traceless
	x	y	z
x	3.526	0.579	0.000
y	0.579	6.062	0.000
z	0.000	0.000	-9.588

Polar
3z²-r²	-19.176
x²-y²	-1.691
xy	0.579
xz	0.000
yz	0.000

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

	x	y	z
x	19.851	1.765	0.000
y	1.765	16.787	0.000
z	0.000	0.000	8.861

<r²> (average value of r²) Å²

<r²>	295.293
(<r²>)^1/2	17.184

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)