CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-346.730012
Energy at 298.15K
HF Energy	-345.485285
Nuclear repulsion energy	394.453105

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3097	14.38
2	A'	3274	3075	3.83
3	A'	3271	3072	20.96
4	A'	3257	3059	23.28
5	A'	3245	3048	1.21
6	A'	3239	3042	6.89
7	A'	3106	2917	9.64
8	A'	1679	1577	1.07
9	A'	1652	1552	0.20
10	A'	1613	1515	1.05
11	A'	1523	1430	5.95
12	A'	1510	1418	4.88
13	A'	1489	1399	3.19
14	A'	1472	1383	9.16
15	A'	1398	1313	5.03
16	A'	1341	1260	0.01
17	A'	1277	1199	1.91
18	A'	1257	1180	2.34
19	A'	1206	1132	1.67
20	A'	1197	1124	0.08
21	A'	1152	1082	0.37
22	A'	1103	1036	1.12
23	A'	1054	990	4.14
24	A'	986	926	8.05
25	A'	876	823	2.79
26	A'	852	800	0.85
27	A'	746	700	1.84
28	A'	604	567	1.64
29	A'	544	511	0.15
30	A'	386	363	1.41
31	A"	3154	2963	4.84
32	A"	1136	1067	2.56
33	A"	924	868	2.12
34	A"	904	849	0.13
35	A"	881	828	0.20
36	A"	874	821	0.74
37	A"	835	784	0.07
38	A"	736	691	114.53
39	A"	692	650	14.27
40	A"	456	428	4.18
41	A"	373	351	9.43
42	A"	357	335	0.11
43	A"	193	181	3.42
44	A"	170	159	2.35
45	A"	473i	444i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30407.3 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28558.5 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 MP2=FULL/6-31+G**

A	B	C
0.12600	0.05274	0.03744

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.284	-0.019	0.000
C2	-1.852	-1.352	0.000
C3	-0.490	-1.664	0.000
C4	-1.358	1.032	0.000
C5	0.000	0.726	0.000
C6	0.434	-0.616	0.000
C7	1.897	-0.622	0.000
C8	2.353	0.653	0.000
C9	1.206	1.627	0.000
H10	-3.344	0.201	0.000
H11	-2.585	-2.149	0.000
H12	-0.162	-2.696	0.000
H13	-1.699	2.060	0.000
H14	2.507	-1.514	0.000
H15	3.392	0.953	0.000
H16	1.228	2.278	0.879
H17	1.228	2.278	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4016	2.4336	1.4000	2.4019	2.7828	4.2235	4.6853	3.8580	1.0825	2.1519	3.4162	2.1597	5.0189	5.7576	4.2869	4.2869
C2	1.4016		1.3973	2.4346	2.7839	2.4024	3.8196	4.6594	4.2696	2.1528	1.0825	2.1595	3.4161	4.3628	5.7282	4.8414	4.8414
C3	2.4336	1.3973		2.8315	2.4395	1.3976	2.6046	3.6681	3.7025	3.4084	2.1501	1.0834	3.9153	3.0015	4.6814	4.3889	4.3889
C4	1.4000	2.4346	2.8315		1.3917	2.4342	3.6502	3.7303	2.6317	2.1528	3.4094	3.9149	1.0838	4.6280	4.7499	3.0020	3.0020
C5	2.4019	2.7839	2.4395	1.3917		1.4103	2.3267	2.3545	1.5054	3.3846	3.8663	3.4261	2.1601	3.3622	3.3991	2.1655	2.1655
C6	2.7828	2.4024	1.3976	2.4342	1.4103		1.4623	2.3006	2.3721	3.8652	3.3863	2.1643	3.4222	2.2592	3.3475	3.1267	3.1267
C7	4.2235	3.8196	2.6046	3.6502	2.3267	1.4623		1.3542	2.3529	5.3044	4.7348	2.9229	4.4855	1.0813	2.1711	3.1028	3.1028
C8	4.6853	4.6594	3.6681	3.7303	2.3545	2.3006	1.3542		1.5055	5.7149	5.6780	4.1889	4.2894	2.1726	1.0806	2.1632	2.1632
C9	3.8580	4.2696	3.7025	2.6317	1.5054	2.3721	2.3529	1.5055		4.7678	5.3509	4.5350	2.9363	3.4004	2.2876	1.0939	1.0939
H10	1.0825	2.1528	3.4084	2.1528	3.3846	3.8652	5.3044	5.7149	4.7678		2.4693	4.3027	2.4830	6.0970	6.7770	5.0978	5.0978
H11	2.1519	1.0825	2.1501	3.4094	3.8663	3.3863	4.7348	5.6780	5.3509	2.4693		2.4836	4.3020	5.1318	6.7336	5.9085	5.9085
H12	3.4162	2.1595	1.0834	3.9149	3.4261	2.1643	2.9229	4.1889	4.5350	4.3027	2.4836		4.9987	2.9197	5.0937	5.2391	5.2391
H13	2.1597	3.4161	3.9153	1.0838	2.1601	3.4222	4.4855	4.2894	2.9363	2.4830	4.3020	4.9987		5.5196	5.2092	3.0635	3.0635
H14	5.0189	4.3628	3.0015	4.6280	3.3622	2.2592	1.0813	2.1726	3.4004	6.0970	5.1318	2.9197	5.5196		2.6204	4.0973	4.0973
H15	5.7576	5.7282	4.6814	4.7499	3.3991	3.3475	2.1711	1.0806	2.2876	6.7770	6.7336	5.0937	5.2092	2.6204		2.6851	2.6851
H16	4.2869	4.8414	4.3889	3.0020	2.1655	3.1267	3.1028	2.1632	1.0939	5.0978	5.9085	5.2391	3.0635	4.0973	2.6851		1.7583
H17	4.2869	4.8414	4.3889	3.0020	2.1655	3.1267	3.1028	2.1632	1.0939	5.0978	5.9085	5.2391	3.0635	4.0973	2.6851	1.7583

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.801	C1	C2	H11	119.505
C1	C4	C5	118.713	C1	C4	H13	120.268
C2	C1	C4	120.685	C2	C1	H10	119.595
C2	C3	C6	118.538	C2	C3	H12	120.515
C3	C2	H11	119.694	C3	C6	C5	120.639
C3	C6	C7	131.194	C4	C1	H10	119.719
C4	C5	C6	120.625	C4	C5	C9	130.526
C5	C4	H13	121.020	C5	C6	C7	108.167
C5	C9	C8	102.886	C5	C9	H16	111.865
C5	C9	H17	111.865	C6	C3	H12	120.947
C6	C5	C9	108.849	C6	C7	C8	109.479
C6	C7	H14	124.620	C7	C8	C9	110.618
C7	C8	H15	125.810	C8	C7	H14	125.901
C8	C9	H16	111.671	C8	C9	H17	111.671
C9	C8	H15	123.572	H16	C9	H17	106.976

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)