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	hartrees
Energy at 0K	-363.161496
Energy at 298.15K	-363.154126
HF Energy	-361.461874
Nuclear repulsion energy	402.654647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3933	3933	82.91
2	A'	3434	3434	10.43
3	A'	3410	3410	2.61
4	A'	3370	3370	31.52
5	A'	3357	3357	47.46
6	A'	3344	3344	5.13
7	A'	3335	3335	1.19
8	A'	1815	1815	5.78
9	A'	1779	1779	1.52
10	A'	1705	1705	19.37
11	A'	1659	1659	6.35
12	A'	1616	1616	36.20
13	A'	1575	1575	37.10
14	A'	1499	1499	3.45
15	A'	1395	1395	7.59
16	A'	1381	1381	28.71
17	A'	1366	1366	12.45
18	A'	1310	1310	5.34
19	A'	1240	1240	1.93
20	A'	1220	1220	6.41
21	A'	1188	1188	26.82
22	A'	1175	1175	20.32
23	A'	1108	1108	3.39
24	A'	975	975	7.38
25	A'	942	942	0.54
26	A'	823	823	6.01
27	A'	660	660	1.53
28	A'	586	586	0.16
29	A'	429	429	4.64
30	A"	1082	1082	0.00
31	A"	1044	1044	2.17
32	A"	987	987	0.63
33	A"	951	951	0.30
34	A"	861	861	25.66
35	A"	833	833	80.06
36	A"	808	808	26.89
37	A"	664	664	2.44
38	A"	629	629	0.60
39	A"	470	470	3.21
40	A"	358	358	107.10
41	A"	263	263	1.35
42	A"	228	228	25.03

Atom	x (Å)	y (Å)
N1	-1.081	1.552
C2	-2.232	0.803
C3	-1.929	-0.513
C4	0.420	-1.671
C5	1.769	-1.400
C6	2.238	-0.075
C7	1.367	0.991
C8	0.000	0.707
C9	-0.489	-0.606
H10	-1.042	2.542
H11	-3.191	1.286
H12	-2.632	-1.324
H13	0.067	-2.690
H14	2.480	-2.210
H15	3.300	0.110
H16	1.729	2.007

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3734	2.2316	3.5555	4.1033	3.6959	2.5112	1.3717	2.2379	0.9907	2.1264	3.2670	4.3945	5.1802	4.6125	2.8467
C2	1.3734		1.3497	3.6272	4.5678	4.5555	3.6040	2.2345	2.2419	2.1074	1.0733	2.1637	4.1818	5.5934	5.5758	4.1403
C3	2.2316	1.3497		2.6198	3.8036	4.1901	3.6228	2.2828	1.4437	3.1804	2.1966	1.0732	2.9543	4.7251	5.2663	4.4419
C4	3.5555	3.6272	2.6198		1.3761	2.4193	2.8256	2.4156	1.4000	4.4594	4.6673	3.0718	1.0785	2.1294	3.3860	3.9041
C5	4.1033	4.5678	3.8036	1.3761		1.4057	2.4247	2.7516	2.3933	4.8413	5.6406	4.4019	2.1362	1.0779	2.1498	3.4071
C6	3.6959	4.5555	4.1901	2.4193	1.4057		1.3764	2.3704	2.7779	4.1953	5.5965	5.0274	3.3993	2.1492	1.0781	2.1428
C7	2.5112	3.6040	3.6228	2.8256	2.4247	1.3764		1.3957	2.4483	2.8645	4.5671	4.6203	3.9041	3.3893	2.1250	1.0785
C8	1.3717	2.2345	2.2828	2.4156	2.7516	2.3704	1.3957		1.4019	2.1094	3.2430	3.3247	3.3985	3.8293	3.3538	2.1627
C9	2.2379	2.2419	1.4437	1.4000	2.3933	2.7779	2.4483	1.4019		3.1962	3.2988	2.2601	2.1567	3.3744	3.8558	3.4274
H10	0.9907	2.1074	3.1804	4.4594	4.8413	4.1953	2.8645	2.1094	3.1962		2.4891	4.1797	5.3481	5.9147	4.9768	2.8219
H11	2.1264	1.0733	2.1966	4.6673	5.6406	5.5965	4.5671	3.2430	3.2988	2.4891		2.6687	5.1402	6.6621	6.5967	4.9724
H12	3.2670	2.1637	1.0732	3.0718	4.4019	5.0274	4.6203	3.3247	2.2601	4.1797	2.6687		3.0250	5.1885	6.1027	5.4873
H13	4.3945	4.1818	2.9543	1.0785	2.1362	3.3993	3.9041	3.3985	2.1567	5.3481	5.1402	3.0250		2.4608	4.2770	4.9826
H14	5.1802	5.5934	4.7251	2.1294	1.0779	2.1492	3.3893	3.8293	3.3744	5.9147	6.6621	5.1885	2.4608		2.4601	4.2834
H15	4.6125	5.5758	5.2663	3.3860	2.1498	1.0781	2.1250	3.3538	3.8558	4.9768	6.5967	6.1027	4.2770	2.4601		2.4636
H16	2.8467	4.1403	4.4419	3.9041	3.4071	2.1428	1.0785	2.1627	3.4274	2.8219	4.9724	5.4873	4.9826	4.2834	2.4636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.071	N1	C2	H11	120.207
N1	C8	C7	130.297	N1	C8	C9	107.574
C2	N1	C8	108.974	C2	N1	H10	125.319
C2	C3	C9	106.704	C2	C3	H12	126.133
C3	C2	H11	129.722	C3	C9	C4	134.209
C3	C9	C8	106.677	C4	C5	C6	120.842
C4	C5	H14	119.902	C4	C9	C8	119.114
C5	C4	C9	119.107	C5	C4	H13	120.497
C5	C6	C7	121.267	C5	C6	H15	119.296
C6	C5	H14	119.256	C6	C7	C8	117.541
C6	C7	H16	121.109	C7	C6	H15	119.437
C7	C8	C9	122.129	C8	N1	H10	125.708
C8	C7	H16	121.350	C9	C3	H12	127.163
C9	C4	H13	120.395

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₈H₇N (Indole)