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	hartrees
Energy at 0K	-361.999286
Energy at 298.15K	-362.007688
HF Energy	-361.335696
Nuclear repulsion energy	399.199436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3581	73.79
2	A'	3370	3161	7.88
3	A'	3343	3135	2.16
4	A'	3295	3090	29.17
5	A'	3278	3074	39.41
6	A'	3264	3061	3.21
7	A'	3257	3055	2.47
8	A'	1753	1644	4.92
9	A'	1710	1604	1.16
10	A'	1641	1539	9.02
11	A'	1609	1509	5.73
12	A'	1566	1468	37.89
13	A'	1522	1428	32.83
14	A'	1461	1370	3.25
15	A'	1395	1309	22.69
16	A'	1365	1280	16.85
17	A'	1349	1265	10.53
18	A'	1292	1212	4.14
19	A'	1250	1172	3.96
20	A'	1212	1136	2.91
21	A'	1173	1100	16.64
22	A'	1143	1072	22.08
23	A'	1082	1015	3.54
24	A'	963	903	5.64
25	A'	935	877	1.29
26	A'	809	758	3.16
27	A'	655	614	1.08
28	A'	578	542	0.17
29	A'	421	395	4.37
30	A"	962	902	0.01
31	A"	948	889	0.22
32	A"	887	832	0.26
33	A"	865	811	0.93
34	A"	776	728	154.99
35	A"	759	712	20.33
36	A"	625	586	0.00
37	A"	618	580	2.06
38	A"	577	541	0.57
39	A"	496	465	167.85
40	A"	427	400	1.94
41	A"	253	237	0.20
42	A"	214	200	8.61

Atom	x (Å)	y (Å)
N1	-1.102	1.560
C2	-2.265	0.792
C3	-1.935	-0.535
C4	0.433	-1.681
C5	1.791	-1.398
C6	2.257	-0.060
C7	1.374	1.011
C8	0.000	0.716
C9	-0.488	-0.614
H10	-1.071	2.558
H11	-3.234	1.261
H12	-2.627	-1.361
H13	0.084	-2.707
H14	2.511	-2.207
H15	3.323	0.128
H16	1.733	2.033

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3933	2.2541	3.5860	4.1375	3.7292	2.5359	1.3880	2.2592	0.9993	2.1528	3.2944	4.4288	5.2191	4.6510	2.8747
C2	1.3933		1.3673	3.6601	4.6098	4.6016	3.6452	2.2664	2.2667	2.1319	1.0766	2.1829	4.2149	5.6394	5.6275	4.1865
C3	2.2541	1.3673		2.6311	3.8253	4.2192	3.6522	2.3045	1.4501	3.2117	2.2164	1.0772	2.9662	4.7503	5.3003	4.4781
C4	3.5860	3.6601	2.6311		1.3878	2.4406	2.8517	2.4360	1.4090	4.4986	4.7015	3.0767	1.0836	2.1436	3.4103	3.9354
C5	4.1375	4.6098	3.8253	1.3878		1.4165	2.4445	2.7707	2.4097	4.8832	5.6856	4.4186	2.1514	1.0826	2.1625	3.4313
C6	3.7292	4.6016	4.2192	2.4406	1.4165		1.3881	2.3866	2.7999	4.2348	5.6479	5.0544	3.4247	2.1615	1.0827	2.1575
C7	2.5359	3.6452	3.6522	2.8517	2.4445	1.3881		1.4048	2.4708	2.8935	4.6146	4.6508	3.9353	3.4124	2.1398	1.0836
C8	1.3880	2.2664	2.3045	2.4360	2.7707	2.3866	1.4048		1.4169	2.1312	3.2799	3.3488	3.4243	3.8531	3.3746	2.1768
C9	2.2592	2.2667	1.4501	1.4090	2.4097	2.7999	2.4708	1.4169		3.2260	3.3259	2.2661	2.1696	3.3950	3.8824	3.4555
H10	0.9993	2.1319	3.2117	4.4986	4.8832	4.2348	2.8935	2.1312	3.2260		2.5222	4.2165	5.3910	5.9613	5.0214	2.8533
H11	2.1528	1.0766	2.2164	4.7015	5.6856	5.6479	4.6146	3.2799	3.3259	2.5222		2.6910	5.1730	6.7106	6.6544	5.0271
H12	3.2944	2.1829	1.0772	3.0767	4.4186	5.0544	4.6508	3.3488	2.2661	4.2165	2.6910		3.0275	5.2074	6.1339	5.5254
H13	4.4288	4.2149	2.9662	1.0836	2.1514	3.4247	3.9353	3.4243	2.1696	5.3910	5.1730	3.0275		2.4779	4.3049	5.0189
H14	5.2191	5.6394	4.7503	2.1436	1.0826	2.1615	3.4124	3.8531	3.3950	5.9613	6.7106	5.2074	2.4779		2.4723	4.3102
H15	4.6510	5.6275	5.3003	3.4103	2.1625	1.0827	2.1398	3.3746	3.8824	5.0214	6.6544	6.1339	4.3049	2.4723		2.4808
H16	2.8747	4.1865	4.4781	3.9354	3.4313	2.1575	1.0836	2.1768	3.4555	2.8533	5.0271	5.5254	5.0189	4.3102	2.4808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.473	N1	C2	H11	120.756
N1	C8	C7	130.459	N1	C8	C9	107.303
C2	N1	C8	109.147	C2	N1	H10	125.199
C2	C3	C9	107.095	C2	C3	H12	126.093
C3	C2	H11	129.771	C3	C9	C4	133.923
C3	C9	C8	106.983	C4	C5	C6	120.979
C4	C5	H14	119.882	C4	C9	C8	119.094
C5	C4	C9	118.993	C5	C4	H13	120.546
C5	C6	C7	121.285	C5	C6	H15	119.225
C6	C5	H14	119.139	C6	C7	C8	117.410
C6	C7	H16	121.092	C7	C6	H15	119.490
C7	C8	C9	122.239	C8	N1	H10	125.654
C8	C7	H16	121.498	C9	C3	H12	126.813
C9	C4	H13	120.460

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)