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	hartrees
Energy at 0K	-362.744325
Energy at 298.15K	-362.752101
HF Energy	-361.481029
Nuclear repulsion energy	400.788470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3503	82.27
2	A'	3345	3125	3.64
3	A'	3325	3107	0.62
4	A'	3279	3064	20.40
5	A'	3267	3053	27.18
6	A'	3255	3042	1.19
7	A'	3250	3037	2.75
8	A'	1709	1597	4.56
9	A'	1655	1546	1.24
10	A'	1594	1490	4.11
11	A'	1559	1457	10.09
12	A'	1546	1444	9.16
13	A'	1507	1408	5.39
14	A'	1463	1367	64.13
15	A'	1413	1320	6.52
16	A'	1339	1251	6.90
17	A'	1292	1207	11.58
18	A'	1253	1171	2.84
19	A'	1201	1122	1.48
20	A'	1171	1094	1.92
21	A'	1138	1063	15.27
22	A'	1111	1038	4.14
23	A'	1052	983	3.42
24	A'	916	856	4.95
25	A'	897	838	1.20
26	A'	782	730	2.18
27	A'	619	578	0.89
28	A'	555	518	0.07
29	A'	400	374	3.86
30	A"	895	836	0.02
31	A"	868	811	0.04
32	A"	814	761	0.85
33	A"	789	738	1.76
34	A"	727	679	90.32
35	A"	715	668	37.77
36	A"	595	556	5.15
37	A"	548	513	0.24
38	A"	403	377	19.48
39	A"	393	367	7.72
40	A"	361	337	57.38
41	A"	228	213	0.09
42	A"	208	194	8.79

Atom	x (Å)	y (Å)
N1	-1.090	1.552
C2	-2.246	0.802
C3	-1.922	-0.532
C4	0.423	-1.681
C5	1.779	-1.395
C6	2.247	-0.065
C7	1.368	1.008
C8	0.000	0.714
C9	-0.497	-0.617
H10	-1.051	2.556
H11	-3.210	1.284
H12	-2.623	-1.350
H13	0.075	-2.706
H14	2.496	-2.205
H15	3.312	0.123
H16	1.727	2.029

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3777	2.2439	3.5691	4.1124	3.7076	2.5174	1.3749	2.2486	1.0049	2.1362	3.2813	4.4142	5.1931	4.6283	2.8574
C2	1.3777		1.3735	3.6457	4.5856	4.5759	3.6199	2.2481	2.2531	2.1219	1.0768	2.1848	4.2069	5.6151	5.5998	4.1584
C3	2.2439	1.3735		2.6113	3.8000	4.1951	3.6326	2.2908	1.4281	3.2086	2.2260	1.0765	2.9520	4.7239	5.2751	4.4584
C4	3.5691	3.6457	2.6113		1.3855	2.4369	2.8498	2.4318	1.4060	4.4859	4.6886	3.0635	1.0825	2.1380	3.4058	3.9323
C5	4.1124	4.5856	3.8000	1.3855		1.4103	2.4376	2.7587	2.4044	4.8597	5.6618	4.4015	2.1495	1.0817	2.1574	3.4242
C6	3.7076	4.5759	4.1951	2.4369	1.4103		1.3865	2.3777	2.7984	4.2123	5.6203	5.0361	3.4194	2.1545	1.0817	2.1569
C7	2.5174	3.6199	3.6326	2.8498	2.4376	1.3865		1.3990	2.4732	2.8721	4.5856	4.6348	3.9323	3.4046	2.1363	1.0825
C8	1.3749	2.2481	2.2908	2.4318	2.7587	2.3777	1.3990		1.4207	2.1209	3.2597	3.3372	3.4207	3.8401	3.3644	2.1708
C9	2.2486	2.2531	1.4281	1.4060	2.4044	2.7984	2.4732	1.4207		3.2212	3.3126	2.2487	2.1656	3.3874	3.8799	3.4564
H10	1.0049	2.1219	3.2086	4.4859	4.8597	4.2123	2.8721	2.1209	3.2212		2.5051	4.2098	5.3811	5.9367	4.9960	2.8281
H11	2.1362	1.0768	2.2260	4.6886	5.6618	5.6203	4.5856	3.2597	3.3126	2.5051		2.6981	5.1679	6.6872	6.6241	4.9926
H12	3.2813	2.1848	1.0765	3.0635	4.4015	5.0361	4.6348	3.3372	2.2487	4.2098	2.6981		3.0196	5.1894	6.1146	5.5078
H13	4.4142	4.2069	2.9520	1.0825	2.1495	3.4194	3.9323	3.4207	2.1656	5.3811	5.1679	3.0196		2.4720	4.2986	5.0147
H14	5.1931	5.6151	4.7239	2.1380	1.0817	2.1545	3.4046	3.8401	3.3874	5.9367	6.6872	5.1894	2.4720		2.4662	4.3026
H15	4.6283	5.5998	5.2751	3.4058	2.1574	1.0817	2.1363	3.3644	3.8799	4.9960	6.6241	6.1146	4.2986	2.4662		2.4791
H16	2.8574	4.1584	4.4584	3.9323	3.4242	2.1569	1.0825	2.1708	3.4564	2.8281	4.9926	5.5078	5.0147	4.3026	2.4791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.297	N1	C2	H11	120.505
N1	C8	C7	130.330	N1	C8	C9	107.081
C2	N1	C8	109.513	C2	N1	H10	125.154
C2	C3	C9	107.056	C2	C3	H12	125.761
C3	C2	H11	130.198	C3	C9	C4	134.253
C3	C9	C8	107.053	C4	C5	C6	121.296
C4	C5	H14	119.627	C4	C9	C8	118.694
C5	C4	C9	118.935	C5	C4	H13	120.648
C5	C6	C7	121.275	C5	C6	H15	119.350
C6	C5	H14	119.078	C6	C7	C8	117.212
C6	C7	H16	121.271	C7	C6	H15	119.376
C7	C8	C9	122.589	C8	N1	H10	125.333
C8	C7	H16	121.517	C9	C3	H12	127.184
C9	C4	H13	120.417

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)