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	hartrees
Energy at 0K	-362.147039
Energy at 298.15K	-362.154183
HF Energy	-361.329164
Nuclear repulsion energy	395.466521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3488	67.12
2	A'	3280	3116	7.20
3	A'	3254	3092	2.67
4	A'	3204	3044	30.95
5	A'	3188	3029	36.65
6	A'	3172	3014	1.59
7	A'	3167	3009	6.53
8	A'	1660	1577	5.36
9	A'	1609	1529	1.18
10	A'	1546	1469	1.18
11	A'	1532	1455	4.22
12	A'	1491	1417	29.66
13	A'	1464	1391	7.16
14	A'	1413	1342	36.68
15	A'	1393	1324	19.05
16	A'	1312	1247	13.57
17	A'	1294	1229	11.24
18	A'	1245	1183	3.09
19	A'	1215	1154	3.45
20	A'	1167	1109	2.60
21	A'	1130	1074	12.22
22	A'	1094	1039	10.84
23	A'	1032	981	3.73
24	A'	921	875	5.36
25	A'	902	857	1.72
26	A'	771	732	1.72
27	A'	626	595	0.80
28	A'	554	526	0.13
29	A'	403	382	4.06
30	A"	835	793	0.08
31	A"	813	772	3.25
32	A"	766	728	3.25
33	A"	723	687	0.03
34	A"	677	643	114.23
35	A"	664	630	53.37
36	A"	560	532	0.03
37	A"	505	480	4.72
38	A"	401	381	114.66
39	A"	355	337	16.16
40	A"	268	255	3.57
41	A"	184	175	4.95
42	A"	69	65	2.83

Atom	x (Å)	y (Å)
N1	-1.115	1.572
C2	-2.288	0.798
C3	-1.945	-0.549
C4	0.437	-1.698
C5	1.809	-1.406
C6	2.278	-0.056
C7	1.383	1.026
C8	0.000	0.725
C9	-0.495	-0.625
H10	-1.086	2.582
H11	-3.265	1.270
H12	-2.643	-1.380
H13	0.090	-2.734
H14	2.536	-2.220
H15	3.352	0.136
H16	1.747	2.056

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4059	2.2774	3.6193	4.1731	3.7626	2.5568	1.3998	2.2821	1.0105	2.1710	3.3242	4.4714	5.2631	4.6913	2.9022
C2	1.4059		1.3896	3.6952	4.6521	4.6449	3.6786	2.2893	2.2887	2.1515	1.0847	2.2066	4.2581	5.6899	5.6784	4.2268
C3	2.2774	1.3896		2.6444	3.8503	4.2511	3.6820	2.3249	1.4517	3.2465	2.2474	1.0856	2.9863	4.7820	5.3405	4.5185
C4	3.6193	3.6952	2.6444		1.4029	2.4669	2.8842	2.4622	1.4216	4.5428	4.7446	3.0960	1.0923	2.1629	3.4439	3.9767
C5	4.1731	4.6521	3.8503	1.4029		1.4291	2.4693	2.7953	2.4329	4.9278	5.7360	4.4519	2.1718	1.0910	2.1813	3.4631
C6	3.7626	4.6449	4.2511	2.4669	1.4291		1.4039	2.4078	2.8304	4.2745	5.6986	5.0956	3.4577	2.1790	1.0910	2.1782
C7	2.5568	3.6786	3.6820	2.8842	2.4693	1.4039		1.4157	2.5007	2.9183	4.6543	4.6906	3.9764	3.4445	2.1602	1.0925
C8	1.3998	2.2893	2.3249	2.4622	2.7953	2.4078	1.4157		1.4375	2.1511	3.3098	3.3789	3.4603	3.8860	3.4029	2.1965
C9	2.2821	2.2887	1.4517	1.4216	2.4329	2.8304	2.5007	1.4375		3.2605	3.3556	2.2769	2.1893	3.4249	3.9211	3.4950
H10	1.0105	2.1515	3.2465	4.5428	4.9278	4.2745	2.9183	2.1511	3.2605		2.5431	4.2571	5.4446	6.0142	5.0668	2.8810
H11	2.1710	1.0847	2.2474	4.7446	5.7360	5.6986	4.6543	3.3098	3.3556	2.5431		2.7223	5.2241	6.7693	6.7126	5.0727
H12	3.3242	2.2066	1.0856	3.0960	4.4519	5.0956	4.6906	3.3789	2.2769	4.2571	2.7223		3.0503	5.2463	6.1833	5.5751
H13	4.4714	4.2581	2.9863	1.0923	2.1718	3.4577	3.9764	3.4603	2.1893	5.4446	5.2241	3.0503		2.4988	4.3442	5.0689
H14	5.2631	5.6899	4.7820	2.1629	1.0910	2.1790	3.4445	3.8860	3.4249	6.0142	6.7693	5.2463	2.4988		2.4930	4.3484
H15	4.6913	5.6784	5.3405	3.4439	2.1813	1.0910	2.1602	3.4029	3.9211	5.0668	6.7126	6.1833	4.3442	2.4930		2.5026
H16	2.9022	4.2268	4.5185	3.9767	3.4631	2.1782	1.0925	2.1965	3.4950	2.8810	5.0727	5.5751	5.0689	4.3484	2.5026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.105	N1	C2	H11	120.766
N1	C8	C7	130.488	N1	C8	C9	107.082
C2	N1	C8	109.364	C2	N1	H10	125.044
C2	C3	C9	107.297	C2	C3	H12	125.673
C3	C2	H11	130.129	C3	C9	C4	133.947
C3	C9	C8	107.153	C4	C5	C6	121.164
C4	C5	H14	119.761	C4	C9	C8	118.900
C5	C4	C9	118.938	C5	C4	H13	120.499
C5	C6	C7	121.287	C5	C6	H15	119.285
C6	C5	H14	119.075	C6	C7	C8	117.281
C6	C7	H16	120.995	C7	C6	H15	119.428
C7	C8	C9	122.430	C8	N1	H10	125.592
C8	C7	H16	121.724	C9	C3	H12	127.030
C9	C4	H13	120.563

All results from a given calculation for C₈H₇N (Indole)

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

States and conformations

All results from a given calculation for C₈H₇N (Indole)