CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-347.708455
Energy at 298.15K	-347.717015
HF Energy	-347.708455
Nuclear repulsion energy	391.287758

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3130	23.61
2	A'	3225	3100	29.59
3	A'	3224	3099	9.29
4	A'	3206	3082	39.46
5	A'	3192	3069	5.19
6	A'	3184	3061	2.91
7	A'	3039	2921	18.99
8	A'	1662	1598	1.92
9	A'	1639	1576	0.33
10	A'	1600	1538	0.90
11	A'	1498	1440	11.14
12	A'	1488	1431	5.56
13	A'	1467	1410	24.57
14	A'	1411	1356	1.28
15	A'	1366	1313	4.31
16	A'	1328	1277	0.49
17	A'	1262	1213	4.67
18	A'	1246	1198	3.11
19	A'	1206	1159	1.01
20	A'	1199	1153	0.05
21	A'	1145	1100	1.40
22	A'	1096	1053	4.06
23	A'	1040	1000	5.54
24	A'	969	931	14.23
25	A'	875	841	3.47
26	A'	847	814	2.47
27	A'	744	715	2.01
28	A'	607	584	1.71
29	A'	542	521	0.20
30	A'	386	371	1.71
31	A"	3078	2959	15.89
32	A"	1151	1107	2.52
33	A"	1030	990	0.11
34	A"	1001	962	4.59
35	A"	985	947	0.60
36	A"	968	930	7.16
37	A"	902	867	0.40
38	A"	813	782	99.99
39	A"	755	726	18.01
40	A"	740	711	27.79
41	A"	575	553	6.58
42	A"	436	419	14.18
43	A"	403	388	4.89
44	A"	217	208	5.38
45	A"	200	192	1.07

Unscaled Zero Point Vibrational Energy (zpe) 31100.2 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 29896.6 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/SDD

A	B	C
0.12404	0.05185	0.03682

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	-0.014	0.000
C2	-1.873	-1.359	0.000
C3	-0.498	-1.674	0.000
C4	-1.365	1.043	0.000
C5	0.000	0.734	0.000
C6	0.435	-0.621	0.000
C7	1.909	-0.633	0.000
C8	2.377	0.647	0.000
C9	1.222	1.640	0.000
H10	-3.368	0.208	0.000
H11	-2.611	-2.157	0.000
H12	-0.171	-2.711	0.000
H13	-1.706	2.076	0.000
H14	2.514	-1.535	0.000
H15	3.419	0.949	0.000
H16	1.251	2.298	0.882
H17	1.251	2.298	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4114	2.4523	1.4141	2.4222	2.8050	4.2584	4.7271	3.8946	1.0877	2.1649	3.4383	2.1741	5.0516	5.8032	4.3320	4.3320
C2	1.4114		1.4105	2.4545	2.8083	2.4227	3.8514	4.6993	4.3095	2.1658	1.0878	2.1741	3.4385	4.3903	5.7733	4.8901	4.8901
C3	2.4523	1.4105		2.8515	2.4590	1.4067	2.6231	3.6951	3.7343	3.4322	2.1676	1.0877	3.9396	3.0153	4.7146	4.4295	4.4295
C4	1.4141	2.4545	2.8515		1.3990	2.4509	3.6781	3.7623	2.6546	2.1706	3.4344	3.9392	1.0882	4.6566	4.7844	3.0328	3.0328
C5	2.4222	2.8083	2.4590	1.3990		1.4234	2.3485	2.3785	1.5214	3.4091	3.8960	3.4496	2.1705	3.3861	3.4257	2.1889	2.1889
C6	2.8050	2.4227	1.4067	2.4509	1.4234		1.4747	2.3195	2.3948	3.8926	3.4115	2.1761	3.4436	2.2707	3.3723	3.1575	3.1575
C7	4.2584	3.8514	2.6231	3.6781	2.3485	1.4747		1.3630	2.3755	5.3445	4.7708	2.9406	4.5179	1.0851	2.1871	3.1315	3.1315
C8	4.7271	4.6993	3.6951	3.7623	2.3785	2.3195	1.3630		1.5235	5.7619	5.7225	4.2155	4.3256	2.1859	1.0851	2.1844	2.1844
C9	3.8946	4.3095	3.7343	2.6546	1.5214	2.3948	2.3755	1.5235		4.8084	5.3960	4.5693	2.9600	3.4278	2.3032	1.1008	1.1008
H10	1.0877	2.1658	3.4322	2.1706	3.4091	3.8926	5.3445	5.7619	4.8084		2.4838	4.3298	2.5003	6.1348	6.8276	5.1467	5.1467
H11	2.1649	1.0878	2.1676	3.4344	3.8960	3.4115	4.7708	5.7225	5.3960	2.4838		2.5024	4.3290	5.1628	6.7835	5.9626	5.9626
H12	3.4383	2.1741	1.0877	3.9392	3.4496	2.1761	2.9406	4.2155	4.5693	4.3298	2.5024		5.0273	2.9314	5.1273	5.2820	5.2820
H13	2.1741	3.4385	3.9396	1.0882	2.1705	3.4436	4.5179	4.3256	2.9600	2.5003	4.3290	5.0273		5.5535	5.2473	3.0941	3.0941
H14	5.0516	4.3903	3.0153	4.6566	3.3861	2.2707	1.0851	2.1859	3.4278	6.1348	5.1628	2.9314	5.5535		2.6438	4.1308	4.1308
H15	5.8032	5.7733	4.7146	4.7844	3.4257	3.3723	2.1871	1.0851	2.3032	6.8276	6.7835	5.1273	5.2473	2.6438		2.7011	2.7011
H16	4.3320	4.8901	4.4295	3.0328	2.1889	3.1575	3.1315	2.1844	1.1008	5.1467	5.9626	5.2820	3.0941	4.1308	2.7011		1.7639
H17	4.3320	4.8901	4.4295	3.0328	2.1889	3.1575	3.1315	2.1844	1.1008	5.1467	5.9626	5.2820	3.0941	4.1308	2.7011	1.7639

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.693	C1	C2	H11	119.488
C1	C4	C5	118.869	C1	C4	H13	120.096
C2	C1	C4	120.616	C2	C1	H10	119.584
C2	C3	C6	118.627	C2	C3	H12	120.435
C3	C2	H11	119.819	C3	C6	C5	120.658
C3	C6	C7	131.089	C4	C1	H10	119.800
C4	C5	C6	120.538	C4	C5	C9	130.680
C5	C4	H13	121.035	C5	C6	C7	108.253
C5	C9	C8	102.730	C5	C9	H16	112.192
C5	C9	H17	112.192	C6	C3	H12	120.938
C6	C5	C9	108.783	C6	C7	C8	109.590
C6	C7	H14	124.302	C7	C8	C9	110.644
C7	C8	H15	126.235	C8	C7	H14	126.108
C8	C9	H16	111.680	C8	C9	H17	111.680
C9	C8	H15	123.120	H16	C9	H17	106.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.221
2	C	-0.216
3	C	-0.398
4	C	-0.392
5	C	0.255
6	C	0.283
7	C	-0.379
8	C	-0.221
9	C	-0.528
10	H	0.216
11	H	0.216
12	H	0.235
13	H	0.232
14	H	0.244
15	H	0.230
16	H	0.222
17	H	0.222

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

	x	y	z	Total
	0.403	0.624	0.000	0.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.224	0.701	0.000
y	0.701	-45.657	0.000
z	0.000	0.000	-57.487

Traceless
	x	y	z
x	4.348	0.701	0.000
y	0.701	6.699	0.000
z	0.000	0.000	-11.047

Polar
3z²-r²	-22.094
x²-y²	-1.568
xy	0.701
xz	0.000
yz	0.000

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

	x	y	z
x	17.905	1.706	0.000
y	1.706	15.194	0.000
z	0.000	0.000	6.045

<r²> (average value of r²) Å²

<r²>	297.732
(<r²>)^1/2	17.255

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

All results from a given calculation for C₉H₈ (Indene)