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	hartrees
Energy at 0K	-360.117479
Energy at 298.15K	-360.126117
HF Energy	-359.453476
Nuclear repulsion energy	400.154230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3486	86.82
2	A'	3375	3140	5.03
3	A'	3349	3117	0.71
4	A'	3301	3072	17.89
5	A'	3286	3057	25.29
6	A'	3273	3046	1.86
7	A'	3266	3039	1.01
8	A'	1720	1600	5.57
9	A'	1677	1561	2.22
10	A'	1620	1508	3.56
11	A'	1598	1487	3.73
12	A'	1555	1447	32.17
13	A'	1502	1397	33.77
14	A'	1454	1353	5.13
15	A'	1371	1276	0.18
16	A'	1348	1255	19.42
17	A'	1329	1237	32.24
18	A'	1283	1194	1.44
19	A'	1252	1165	6.32
20	A'	1207	1124	5.87
21	A'	1171	1090	10.76
22	A'	1123	1045	25.17
23	A'	1072	997	3.25
24	A'	965	898	7.14
25	A'	938	873	0.83
26	A'	804	748	2.87
27	A'	661	615	0.99
28	A'	582	541	0.19
29	A'	421	392	4.68
30	A"	1011	941	0.01
31	A"	990	922	2.36
32	A"	933	868	0.70
33	A"	897	835	0.02
34	A"	801	745	152.77
35	A"	790	735	16.36
36	A"	759	706	10.22
37	A"	643	599	0.18
38	A"	613	570	1.26
39	A"	554	516	141.08
40	A"	450	419	11.49
41	A"	263	244	0.15
42	A"	223	208	10.39

Atom	x (Å)	y (Å)
N1	-1.100	1.560
C2	-2.262	0.787
C3	-1.930	-0.534
C4	0.432	-1.676
C5	1.786	-1.396
C6	2.251	-0.063
C7	1.371	1.003
C8	0.000	0.719
C9	-0.483	-0.611
H10	-1.070	2.562
H11	-3.230	1.252
H12	-2.614	-1.361
H13	0.080	-2.697
H14	2.503	-2.203
H15	3.314	0.126
H16	1.732	2.021

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3961	2.2524	3.5797	4.1305	3.7226	2.5324	1.3845	2.2568	1.0026	2.1526	3.2905	4.4173	5.2091	4.6409	2.8691
C2	1.3961		1.3622	3.6505	4.5991	4.5924	3.6397	2.2635	2.2632	2.1382	1.0735	2.1771	4.1985	5.6255	5.6155	4.1807
C3	2.2524	1.3622		2.6238	3.8144	4.2073	3.6414	2.3010	1.4494	3.2131	2.2087	1.0736	2.9531	4.7365	5.2854	4.4655
C4	3.5797	3.6505	2.6238		1.3820	2.4307	2.8385	2.4330	1.4037	4.4958	4.6885	3.0627	1.0805	2.1364	3.3982	3.9187
C5	4.1305	4.5991	3.8144	1.3820		1.4119	2.4347	2.7676	2.4004	4.8803	5.6716	4.4000	2.1452	1.0796	2.1564	3.4175
C6	3.7226	4.5924	4.2073	2.4307	1.4119		1.3822	2.3824	2.7880	4.2326	5.6362	5.0353	3.4134	2.1551	1.0798	2.1476
C7	2.5324	3.6397	3.6414	2.8385	2.4347	1.3822		1.4000	2.4582	2.8959	4.6077	4.6339	3.9190	3.4002	2.1323	1.0801
C8	1.3845	2.2635	2.3010	2.4330	2.7676	2.3824	1.4000		1.4148	2.1312	3.2739	3.3409	3.4167	3.8470	3.3666	2.1671
C9	2.2568	2.2632	1.4494	1.4037	2.4004	2.7880	2.4582	1.4148		3.2269	3.3193	2.2596	2.1606	3.3833	3.8676	3.4402
H10	1.0026	2.1382	3.2131	4.4958	4.8803	4.2326	2.8959	2.1312	3.2269		2.5265	4.2163	5.3833	5.9554	5.0155	2.8536
H11	2.1526	1.0735	2.2087	4.6885	5.6716	5.6362	4.6077	3.2739	3.3193	2.5265		2.6847	5.1528	6.6932	6.6403	5.0215
H12	3.2905	2.1771	1.0736	3.0627	4.4000	5.0353	4.6339	3.3409	2.2596	4.2163	2.6847		3.0073	5.1855	6.1118	5.5075
H13	4.4173	4.1985	2.9531	1.0805	2.1452	3.4134	3.9190	3.4167	2.1606	5.3833	5.1528	3.0073		2.4722	4.2923	4.9991
H14	5.2091	5.6255	4.7365	2.1364	1.0796	2.1551	3.4002	3.8470	3.3833	5.9554	6.6932	5.1855	2.4722		2.4657	4.2940
H15	4.6409	5.6155	5.2854	3.3982	2.1564	1.0798	2.1323	3.3666	3.8676	5.0155	6.6403	6.1118	4.2923	2.4657		2.4693
H16	2.8691	4.1807	4.4655	3.9187	3.4175	2.1476	1.0801	2.1671	3.4402	2.8536	5.0215	5.5075	4.9991	4.2940	2.4693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.486	N1	C2	H11	120.748
N1	C8	C7	130.864	N1	C8	C9	107.451
C2	N1	C8	108.988	C2	N1	H10	125.308
C2	C3	C9	107.172	C2	C3	H12	126.300
C3	C2	H11	129.766	C3	C9	C4	133.739
C3	C9	C8	106.904	C4	C5	C6	120.909
C4	C5	H14	119.932	C4	C9	C8	119.358
C5	C4	C9	119.008	C5	C4	H13	120.694
C5	C6	C7	121.233	C5	C6	H15	119.260
C6	C5	H14	119.159	C6	C7	C8	117.808
C6	C7	H16	120.931	C7	C6	H15	119.506
C7	C8	C9	121.685	C8	N1	H10	125.704
C8	C7	H16	121.261	C9	C3	H12	126.528
C9	C4	H13	120.298

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: CID/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: CID/3-21G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)