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	hartrees
Energy at 0K	-360.267439
Energy at 298.15K	-360.275534
HF Energy	-359.448000
Nuclear repulsion energy	396.521877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3414	79.60
2	A'	3290	3119	3.80
3	A'	3267	3097	0.89
4	A'	3215	3048	18.37
5	A'	3199	3033	22.87
6	A'	3185	3020	0.84
7	A'	3180	3015	3.21
8	A'	1626	1541	5.79
9	A'	1577	1495	3.06
10	A'	1530	1450	0.22
11	A'	1526	1447	3.01
12	A'	1476	1400	18.95
13	A'	1441	1366	21.00
14	A'	1400	1327	5.05
15	A'	1364	1293	25.16
16	A'	1301	1233	19.24
17	A'	1287	1220	18.70
18	A'	1238	1174	2.80
19	A'	1219	1156	6.79
20	A'	1164	1104	4.73
21	A'	1128	1070	7.80
22	A'	1076	1020	11.64
23	A'	1022	969	3.44
24	A'	925	877	6.80
25	A'	906	859	0.70
26	A'	765	725	1.27
27	A'	633	600	0.73
28	A'	559	530	0.12
29	A'	404	383	4.30
30	A"	904	857	0.00
31	A"	879	833	0.09
32	A"	812	770	0.18
33	A"	799	757	0.05
34	A"	729	691	116.85
35	A"	703	667	56.66
36	A"	634	601	0.05
37	A"	587	556	0.08
38	A"	567	538	0.47
39	A"	497	471	121.92
40	A"	411	390	5.23
41	A"	244	232	0.07
42	A"	203	193	8.97

Atom	x (Å)	y (Å)
N1	-1.110	1.573
C2	-2.283	0.795
C3	-1.940	-0.547
C4	0.435	-1.693
C5	1.802	-1.405
C6	2.271	-0.060
C7	1.380	1.017
C8	0.000	0.728
C9	-0.491	-0.622
H10	-1.081	2.586
H11	-3.257	1.262
H12	-2.630	-1.378
H13	0.085	-2.723
H14	2.525	-2.217
H15	3.341	0.131
H16	1.746	2.042

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4080	2.2765	3.6130	4.1653	3.7547	2.5521	1.3954	2.2806	1.0130	2.1693	3.3199	4.4592	5.2513	4.6787	2.8942
C2	1.4080		1.3846	3.6847	4.6398	4.6335	3.6706	2.2843	2.2843	2.1574	1.0802	2.2004	4.2406	5.6732	5.6629	4.2177
C3	2.2765	1.3846		2.6372	3.8390	4.2385	3.6702	2.3213	1.4507	3.2482	2.2378	1.0808	2.9726	4.7667	5.3238	4.5039
C4	3.6130	3.6847	2.6372		1.3966	2.4562	2.8698	2.4594	1.4160	4.5391	4.7292	3.0817	1.0880	2.1541	3.4301	3.9576
C5	4.1653	4.6398	3.8390	1.3966		1.4241	2.4584	2.7922	2.4231	4.9230	5.7191	4.4323	2.1640	1.0869	2.1740	3.4472
C6	3.7547	4.6335	4.2385	2.4562	1.4241		1.3974	2.4035	2.8182	4.2700	5.6837	5.0751	3.4445	2.1715	1.0869	2.1664
C7	2.5521	3.6706	3.6702	2.8698	2.4584	1.3974		1.4104	2.4877	2.9187	4.6441	4.6716	3.9577	3.4302	2.1511	1.0879
C8	1.3954	2.2843	2.3213	2.4594	2.7922	2.4035	1.4104		1.4363	2.1493	3.3007	3.3697	3.4518	3.8788	3.3935	2.1849
C9	2.2806	2.2843	1.4507	1.4160	2.4231	2.8182	2.4877	1.4363		3.2613	3.3467	2.2690	2.1787	3.4116	3.9049	3.4782
H10	1.0130	2.1574	3.2482	4.5391	4.9230	4.2700	2.9187	2.1493	3.2613		2.5472	4.2561	5.4351	6.0053	5.0571	2.8785
H11	2.1693	1.0802	2.2378	4.7292	5.7191	5.6837	4.6441	3.3007	3.3467	2.5472		2.7139	5.2012	6.7477	6.6940	5.0633
H12	3.3199	2.2004	1.0808	3.0817	4.4323	5.0751	4.6716	3.3697	2.2690	4.2561	2.7139		3.0303	5.2227	6.1586	5.5540
H13	4.4592	4.2406	2.9726	1.0880	2.1640	3.4445	3.9577	3.4518	2.1787	5.4351	5.2012	3.0303		2.4912	4.3289	5.0455
H14	5.2513	5.6732	4.7667	2.1541	1.0869	2.1715	3.4302	3.8788	3.4116	6.0053	6.7477	5.2227	2.4912		2.4853	4.3291
H15	4.6787	5.6629	5.3238	3.4301	2.1740	1.0869	2.1511	3.3935	3.9049	5.0571	6.6940	6.1586	4.3289	2.4853		2.4889
H16	2.8942	4.2177	4.5039	3.9576	3.4472	2.1664	1.0879	2.1849	3.4782	2.8785	5.0633	5.5540	5.0455	4.3291	2.4889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.211	N1	C2	H11	120.776
N1	C8	C7	130.891	N1	C8	C9	107.286
C2	N1	C8	109.147	C2	N1	H10	125.239
C2	C3	C9	107.323	C2	C3	H12	125.936
C3	C2	H11	130.013	C3	C9	C4	133.826
C3	C9	C8	107.033	C4	C5	C6	121.100
C4	C5	H14	119.794	C4	C9	C8	119.141
C5	C4	C9	118.978	C5	C4	H13	120.649
C5	C6	C7	121.220	C5	C6	H15	119.339
C6	C5	H14	119.106	C6	C7	C8	117.738
C6	C7	H16	120.811	C7	C6	H15	119.441
C7	C8	C9	121.824	C8	N1	H10	125.614
C8	C7	H16	121.451	C9	C3	H12	126.740
C9	C4	H13	120.374

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)