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	hartrees
Energy at 0K	-361.370068
Energy at 298.15K	-361.379032
HF Energy	-361.370068
Nuclear repulsion energy	400.590425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3948	3552	92.72
2	A'	3486	3137	10.94
3	A'	3456	3110	3.19
4	A'	3416	3074	38.18
5	A'	3399	3059	53.13
6	A'	3385	3046	6.62
7	A'	3376	3038	1.32
8	A'	1810	1629	3.92
9	A'	1773	1596	1.30
10	A'	1691	1522	18.74
11	A'	1651	1486	2.69
12	A'	1616	1455	47.95
13	A'	1563	1406	41.38
14	A'	1508	1357	2.43
15	A'	1424	1282	17.35
16	A'	1402	1261	22.93
17	A'	1387	1248	9.85
18	A'	1330	1197	5.53
19	A'	1280	1152	4.14
20	A'	1243	1118	4.66
21	A'	1206	1086	28.43
22	A'	1170	1053	36.43
23	A'	1106	995	7.53
24	A'	988	889	7.47
25	A'	960	863	1.10
26	A'	824	742	3.47
27	A'	672	605	1.60
28	A'	593	534	0.19
29	A'	434	390	5.62
30	A"	1137	1023	0.00
31	A"	1100	990	6.14
32	A"	1042	938	1.34
33	A"	996	896	0.43
34	A"	897	807	80.07
35	A"	869	782	137.57
36	A"	841	756	9.31
37	A"	671	604	5.84
38	A"	644	579	0.01
39	A"	571	513	141.93
40	A"	481	433	18.43
41	A"	275	248	0.48
42	A"	239	215	14.56

Atom	x (Å)	y (Å)
N1	-1.097	1.560
C2	-2.256	0.794
C3	-1.931	-0.529
C4	0.427	-1.677
C5	1.785	-1.399
C6	2.252	-0.066
C7	1.369	1.003
C8	0.000	0.714
C9	-0.485	-0.610
H10	-1.064	2.551
H11	-3.218	1.253
H12	-2.617	-1.346
H13	0.079	-2.691
H14	2.496	-2.203
H15	3.308	0.121
H16	1.728	2.015

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3889	2.2487	3.5776	4.1309	3.7225	2.5285	1.3855	2.2539	0.9914	2.1432	3.2790	4.4108	5.2023	4.6345	2.8611
C2	1.3889		1.3618	3.6475	4.5979	4.5889	3.6312	2.2573	2.2591	2.1230	1.0665	2.1698	4.1949	5.6175	5.6046	4.1662
C3	2.2487	1.3618		2.6231	3.8169	4.2084	3.6386	2.2961	1.4478	3.1990	2.1983	1.0670	2.9524	4.7327	5.2793	4.4557
C4	3.5776	3.6475	2.6231		1.3858	2.4341	2.8408	2.4283	1.4044	4.4827	4.6773	3.0627	1.0728	2.1341	3.3955	3.9138
C5	4.1309	4.5979	3.8169	1.3858		1.4132	2.4385	2.7662	2.4041	4.8702	5.6632	4.4028	2.1403	1.0723	2.1517	3.4146
C6	3.7225	4.5889	4.2084	2.4341	1.4132		1.3861	2.3828	2.7909	4.2234	5.6269	5.0346	3.4084	2.1509	1.0726	2.1453
C7	2.5285	3.6312	3.6386	2.8408	2.4385	1.3861		1.3997	2.4580	2.8834	4.5945	4.6272	3.9136	3.3980	2.1304	1.0729
C8	1.3855	2.2573	2.2961	2.4283	2.7662	2.3828	1.3997		1.4094	2.1228	3.2633	3.3302	3.4059	3.8383	3.3609	2.1627
C9	2.2539	2.2591	1.4478	1.4044	2.4041	2.7909	2.4580	1.4094		3.2126	3.3074	2.2553	2.1570	3.3802	3.8633	3.4328
H10	0.9914	2.1230	3.1990	4.4827	4.8702	4.2234	2.8834	2.1228	3.2126		2.5149	4.1945	5.3650	5.9382	5.0019	2.8423
H11	2.1432	1.0665	2.1983	4.6773	5.6632	5.6269	4.5945	3.2633	3.3074	2.5149		2.6676	5.1412	6.6779	6.6241	5.0041
H12	3.2790	2.1698	1.0670	3.0627	4.4028	5.0346	4.6272	3.3302	2.2553	4.1945	2.6676		3.0133	5.1844	6.1042	5.4926
H13	4.4108	4.1949	2.9524	1.0728	2.1403	3.4084	3.9136	3.4059	2.1570	5.3650	5.1412	3.0133		2.4659	4.2821	4.9865
H14	5.2023	5.6175	4.7327	2.1341	1.0723	2.1509	3.3980	3.8383	3.3802	5.9382	6.6779	5.1844	2.4659		2.4611	4.2867
H15	4.6345	5.6046	5.2793	3.3955	2.1517	1.0726	2.1304	3.3609	3.8633	5.0019	6.6241	6.1042	4.2821	2.4611		2.4670
H16	2.8611	4.1662	4.4557	3.9138	3.4146	2.1453	1.0729	2.1627	3.4328	2.8423	5.0041	5.4926	4.9865	4.2867	2.4670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.664	N1	C2	H11	121.015
N1	C8	C7	130.415	N1	C8	C9	107.491
C2	N1	C8	108.897	C2	N1	H10	125.393
C2	C3	C9	107.003	C2	C3	H12	126.171
C3	C2	H11	129.320	C3	C9	C4	133.746
C3	C9	C8	106.944	C4	C5	C6	120.828
C4	C5	H14	119.955	C4	C9	C8	119.310
C5	C4	C9	118.996	C5	C4	H13	120.511
C5	C6	C7	121.172	C5	C6	H15	119.274
C6	C5	H14	119.217	C6	C7	C8	117.600
C6	C7	H16	120.953	C7	C6	H15	119.554
C7	C8	C9	122.094	C8	N1	H10	125.710
C8	C7	H16	121.447	C9	C3	H12	126.826
C9	C4	H13	120.493

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/LANL2DZ

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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Number	Element	Mulliken
1	N	-0.645
2	C	-0.109
3	C	-0.359
4	C	-0.327
5	C	-0.242
6	C	-0.189
7	C	-0.310
8	C	0.278
9	C	0.226
10	H	0.371
11	H	0.229
12	H	0.234
13	H	0.216
14	H	0.209
15	H	0.208
16	H	0.210

	x	y	z	Total
	-0.760	1.856	0.000	2.006
CHELPG
AIM
ESP

	x	y	z
x	16.262	-1.426	0.000
y	-1.426	13.954	0.000
z	0.000	0.000	5.349

<r²>	282.919
(<r²>)^1/2	16.820

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)