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	hartrees
Energy at 0K	-362.670585
Energy at 298.15K	-362.678443
HF Energy	-361.465517
Nuclear repulsion energy	400.164079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3508	76.02
2	A'	3294	3118	5.82
3	A'	3273	3098	1.04
4	A'	3227	3054	22.16
5	A'	3215	3043	31.72
6	A'	3204	3033	2.24
7	A'	3198	3027	1.58
8	A'	1728	1635	5.49
9	A'	1682	1592	0.26
10	A'	1616	1529	6.49
11	A'	1573	1489	11.23
12	A'	1535	1453	35.42
13	A'	1497	1417	28.40
14	A'	1418	1342	5.46
15	A'	1391	1317	36.09
16	A'	1341	1269	5.49
17	A'	1297	1228	12.97
18	A'	1257	1189	3.45
19	A'	1204	1140	2.95
20	A'	1176	1113	2.08
21	A'	1141	1080	21.41
22	A'	1121	1061	5.51
23	A'	1060	1003	2.89
24	A'	927	877	4.90
25	A'	902	854	1.47
26	A'	787	745	3.96
27	A'	626	593	0.94
28	A'	558	528	0.11
29	A'	405	384	4.03
30	A"	893	845	0.00
31	A"	880	833	0.03
32	A"	818	775	0.80
33	A"	807	764	0.39
34	A"	737	697	105.12
35	A"	724	685	33.70
36	A"	604	571	1.38
37	A"	586	555	0.43
38	A"	495	469	0.50
39	A"	408	386	4.87
40	A"	316	299	87.30
41	A"	233	221	1.59
42	A"	207	196	21.40

Atom	x (Å)	y (Å)
N1	-1.089	1.557
C2	-2.249	0.805
C3	-1.931	-0.525
C4	0.423	-1.682
C5	1.779	-1.403
C6	2.249	-0.069
C7	1.373	1.003
C8	0.000	0.712
C9	-0.494	-0.612
H10	-1.048	2.565
H11	-3.218	1.290
H12	-2.635	-1.348
H13	0.068	-2.712
H14	2.499	-2.219
H15	3.322	0.117
H16	1.737	2.029

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3825	2.2457	3.5745	4.1214	3.7137	2.5236	1.3787	2.2497	1.0087	2.1453	3.2911	4.4231	5.2090	4.6405	2.8652
C2	1.3825		1.3668	3.6496	4.5928	4.5823	3.6270	2.2507	2.2555	2.1307	1.0834	2.1872	4.2112	5.6288	5.6132	4.1696
C3	2.2457	1.3668		2.6230	3.8124	4.2052	3.6400	2.2931	1.4398	3.2134	2.2241	1.0834	2.9633	4.7429	5.2921	4.4696
C4	3.5745	3.6496	2.6230		1.3843	2.4363	2.8477	2.4307	1.4085	4.4945	4.6991	3.0760	1.0893	2.1444	3.4115	3.9368
C5	4.1214	4.5928	3.8124	1.3843		1.4139	2.4396	2.7633	2.4062	4.8722	5.6756	4.4141	2.1538	1.0885	2.1656	3.4323
C6	3.7137	4.5823	4.2052	2.4363	1.4139		1.3849	2.3812	2.7965	4.2210	5.6334	5.0490	3.4261	2.1641	1.0887	2.1604
C7	2.5236	3.6270	3.6400	2.8477	2.4396	1.3849		1.4033	2.4685	2.8817	4.5994	4.6465	3.9369	3.4130	2.1412	1.0891
C8	1.3787	2.2507	2.2931	2.4307	2.7633	2.3812	1.4033		1.4134	2.1293	3.2691	3.3447	3.4243	3.8516	3.3750	2.1800
C9	2.2497	2.2555	1.4398	1.4085	2.4062	2.7965	2.4685	1.4134		3.2255	3.3220	2.2640	2.1733	3.3968	3.8849	3.4576
H10	1.0087	2.1307	3.2134	4.4945	4.8722	4.2210	2.8817	2.1293	3.2255		2.5163	4.2227	5.3937	5.9559	5.0098	2.8365
H11	2.1453	1.0834	2.2241	4.6991	5.6756	5.6334	4.5994	3.2691	3.3220	2.5163		2.7014	5.1776	6.7074	6.6440	5.0095
H12	3.2911	2.1872	1.0834	3.0760	4.4141	5.0490	4.6465	3.3447	2.2640	4.2227	2.7014		3.0277	5.2072	6.1345	5.5246
H13	4.4231	4.2112	2.9633	1.0893	2.1538	3.4261	3.9369	3.4243	2.1733	5.3937	5.1776	3.0277		2.4799	4.3110	5.0261
H14	5.2090	5.6288	4.7429	2.1444	1.0885	2.1641	3.4130	3.8516	3.3968	5.9559	6.7074	5.2072	2.4799		2.4764	4.3162
H15	4.6405	5.6132	5.2921	3.4115	2.1656	1.0887	2.1412	3.3750	3.8849	5.0098	6.6440	6.1345	4.3110	2.4764		2.4843
H16	2.8652	4.1696	4.4696	3.9368	3.4323	2.1604	1.0891	2.1800	3.4576	2.8365	5.0095	5.5246	5.0261	4.3162	2.4843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.541	N1	C2	H11	120.430
N1	C8	C7	130.217	N1	C8	C9	107.363
C2	N1	C8	109.201	C2	N1	H10	125.286
C2	C3	C9	106.932	C2	C3	H12	126.038
C3	C2	H11	130.030	C3	C9	C4	134.099
C3	C9	C8	106.963	C4	C5	C6	121.064
C4	C5	H14	119.791	C4	C9	C8	118.938
C5	C4	C9	118.983	C5	C4	H13	120.618
C5	C6	C7	121.297	C5	C6	H15	119.273
C6	C5	H14	119.145	C6	C7	C8	117.298
C6	C7	H16	121.208	C7	C6	H15	119.430
C7	C8	C9	122.420	C8	N1	H10	125.513
C8	C7	H16	121.494	C9	C3	H12	127.030
C9	C4	H13	120.399

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: CCD/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 C8H7N (Indole)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)