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	hartrees
Energy at 0K	-362.683575
Energy at 298.15K	-362.691414
HF Energy	-361.465076
Nuclear repulsion energy	399.709488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3517	72.23
2	A'	3285	3129	6.26
3	A'	3264	3108	1.30
4	A'	3217	3063	24.23
5	A'	3205	3052	34.32
6	A'	3194	3041	2.49
7	A'	3187	3035	1.59
8	A'	1715	1633	4.44
9	A'	1672	1592	0.36
10	A'	1605	1528	7.84
11	A'	1563	1489	8.34
12	A'	1528	1455	33.80
13	A'	1485	1414	26.49
14	A'	1412	1345	5.46
15	A'	1374	1309	34.46
16	A'	1333	1269	4.94
17	A'	1293	1231	12.53
18	A'	1250	1190	3.27
19	A'	1200	1143	2.76
20	A'	1170	1114	2.02
21	A'	1133	1079	20.82
22	A'	1115	1062	7.63
23	A'	1055	1004	2.68
24	A'	922	878	5.07
25	A'	895	852	0.81
26	A'	783	746	3.86
27	A'	624	594	0.93
28	A'	556	529	0.08
29	A'	403	384	3.91
30	A"	895	853	0.00
31	A"	882	840	0.08
32	A"	819	780	0.83
33	A"	808	769	0.37
34	A"	738	703	102.66
35	A"	724	690	33.93
36	A"	605	576	0.61
37	A"	589	561	1.18
38	A"	507	482	0.95
39	A"	408	389	4.44
40	A"	307	292	82.16
41	A"	232	221	1.88
42	A"	205	195	26.00

Atom	x (Å)	y (Å)
N1	-1.092	1.558
C2	-2.253	0.803
C3	-1.933	-0.527
C4	0.424	-1.683
C5	1.783	-1.402
C6	2.252	-0.068
C7	1.373	1.006
C8	0.000	0.712
C9	-0.494	-0.613
H10	-1.052	2.567
H11	-3.222	1.288
H12	-2.636	-1.352
H13	0.070	-2.713
H14	2.503	-2.219
H15	3.325	0.119
H16	1.736	2.033

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3851	2.2487	3.5780	4.1266	3.7183	2.5260	1.3811	2.2527	1.0094	2.1474	3.2947	4.4270	5.2146	4.6452	2.8674
C2	1.3851		1.3678	3.6531	4.5989	4.5883	3.6315	2.2545	2.2585	2.1339	1.0838	2.1888	4.2146	5.6351	5.6195	4.1742
C3	2.2487	1.3678		2.6256	3.8178	4.2105	3.6443	2.2963	1.4421	3.2170	2.2259	1.0839	2.9657	4.7484	5.2979	4.4742
C4	3.5780	3.6531	2.6256		1.3870	2.4388	2.8506	2.4322	1.4092	4.4987	4.7032	3.0785	1.0898	2.1472	3.4149	3.9403
C5	4.1266	4.5989	3.8178	1.3870		1.4146	2.4426	2.7660	2.4093	4.8777	5.6821	4.4194	2.1565	1.0890	2.1668	3.4357
C6	3.7183	4.5883	4.2105	2.4388	1.4146		1.3875	2.3835	2.7996	4.2260	5.6396	5.0543	3.4289	2.1655	1.0892	2.1633
C7	2.5260	3.6315	3.6443	2.8506	2.4426	1.3875		1.4041	2.4712	2.8842	4.6038	4.6511	3.9404	3.4168	2.1436	1.0897
C8	1.3811	2.2545	2.2963	2.4322	2.7660	2.3835	1.4041		1.4148	2.1322	3.2730	3.3483	3.4264	3.8548	3.3776	2.1814
C9	2.2527	2.2585	1.4421	1.4092	2.4093	2.7996	2.4712	1.4148		3.2291	3.3255	2.2662	2.1743	3.4001	3.8885	3.4607
H10	1.0094	2.1339	3.2170	4.4987	4.8777	4.2260	2.8842	2.1322	3.2291		2.5190	4.2270	5.3983	5.9620	5.0148	2.8388
H11	2.1474	1.0838	2.2259	4.7032	5.6821	5.6396	4.6038	3.2730	3.3255	2.5190		2.7040	5.1818	6.7141	6.6506	5.0139
H12	3.2947	2.1888	1.0839	3.0785	4.4194	5.0543	4.6511	3.3483	2.2662	4.2270	2.7040		3.0300	5.2125	6.1403	5.5296
H13	4.4270	4.2146	2.9657	1.0898	2.1565	3.4289	3.9404	3.4264	2.1743	5.3983	5.1818	3.0300		2.4828	4.3148	5.0301
H14	5.2146	5.6351	4.7484	2.1472	1.0890	2.1655	3.4168	3.8548	3.4001	5.9620	6.7141	5.2125	2.4828		2.4784	4.3205
H15	4.6452	5.6195	5.2979	3.4149	2.1668	1.0892	2.1436	3.3776	3.8885	5.0148	6.6506	6.1403	4.3148	2.4784		2.4871
H16	2.8674	4.1742	4.4742	3.9403	3.4357	2.1633	1.0897	2.1814	3.4607	2.8388	5.0139	5.5296	5.0301	4.3205	2.4871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.538	N1	C2	H11	120.379
N1	C8	C7	130.171	N1	C8	C9	107.353
C2	N1	C8	109.180	C2	N1	H10	125.304
C2	C3	C9	106.949	C2	C3	H12	126.051
C3	C2	H11	130.083	C3	C9	C4	134.100
C3	C9	C8	106.980	C4	C5	C6	121.029
C4	C5	H14	119.789	C4	C9	C8	118.920
C5	C4	C9	119.006	C5	C4	H13	120.600
C5	C6	C7	121.311	C5	C6	H15	119.287
C6	C5	H14	119.182	C6	C7	C8	117.258
C6	C7	H16	121.225	C7	C6	H15	119.402
C7	C8	C9	122.476	C8	N1	H10	125.516
C8	C7	H16	121.517	C9	C3	H12	127.000
C9	C4	H13	120.395

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)