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	hartrees
Energy at 0K	-363.612012
Energy at 298.15K	-363.620442
HF Energy	-363.612012
Nuclear repulsion energy	398.705462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3727	3727	67.90
2	A'	3326	3326	5.54
3	A'	3300	3300	1.29
4	A'	3252	3252	27.48
5	A'	3236	3236	39.60
6	A'	3222	3222	5.16
7	A'	3213	3213	0.56
8	A'	1694	1694	2.00
9	A'	1653	1653	0.99
10	A'	1573	1573	9.44
11	A'	1535	1535	3.15
12	A'	1506	1506	34.62
13	A'	1466	1466	5.63
14	A'	1416	1416	51.61
15	A'	1393	1393	7.81
16	A'	1325	1325	3.38
17	A'	1287	1287	12.45
18	A'	1251	1251	3.77
19	A'	1200	1200	0.86
20	A'	1163	1163	1.53
21	A'	1128	1128	32.67
22	A'	1099	1099	11.95
23	A'	1043	1043	8.43
24	A'	916	916	6.60
25	A'	889	889	0.93
26	A'	775	775	2.51
27	A'	615	615	1.42
28	A'	549	549	0.07
29	A'	396	396	4.67
30	A"	1024	1024	0.03
31	A"	984	984	5.55
32	A"	918	918	3.35
33	A"	895	895	1.16
34	A"	810	810	74.79
35	A"	785	785	119.92
36	A"	764	764	9.47
37	A"	624	624	14.81
38	A"	594	594	0.86
39	A"	557	557	93.48
40	A"	436	436	15.09
41	A"	252	252	0.57
42	A"	220	220	11.41

Atom	x (Å)	y (Å)
N1	-1.102	1.563
C2	-2.264	0.798
C3	-1.931	-0.539
C4	0.428	-1.686
C5	1.793	-1.399
C6	2.259	-0.062
C7	1.371	1.013
C8	0.000	0.718
C9	-0.493	-0.619
H10	-1.066	2.569
H11	-3.236	1.265
H12	-2.625	-1.364
H13	0.081	-2.714
H14	2.514	-2.210
H15	3.328	0.127
H16	1.734	2.036

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3911	2.2593	3.5911	4.1417	3.7336	2.5334	1.3887	2.2653	1.0070	2.1549	3.2995	4.4371	5.2258	4.6567	2.8748
C2	1.3911		1.3779	3.6632	4.6136	4.6044	3.6413	2.2654	2.2685	2.1382	1.0785	2.1922	4.2226	5.6461	5.6319	4.1849
C3	2.2593	1.3779		2.6233	3.8217	4.2172	3.6483	2.3038	1.4406	3.2262	2.2265	1.0783	2.9625	4.7488	5.3007	4.4786
C4	3.5911	3.6632	2.6233		1.3940	2.4468	2.8585	2.4415	1.4094	4.5098	4.7049	3.0704	1.0851	2.1506	3.4193	3.9438
C5	4.1417	4.6136	3.8217	1.3940		1.4159	2.4487	2.7742	2.4148	4.8910	5.6911	4.4179	2.1584	1.0851	2.1646	3.4355
C6	3.7336	4.6044	4.2172	2.4468	1.4159		1.3947	2.3903	2.8075	4.2407	5.6535	5.0548	3.4315	2.1623	1.0852	2.1630
C7	2.5334	3.6413	3.6483	2.8585	2.4487	1.3947		1.4025	2.4770	2.8917	4.6141	4.6495	3.9436	3.4193	2.1480	1.0853
C8	1.3887	2.2654	2.3038	2.4415	2.7742	2.3903	1.4025		1.4246	2.1364	3.2821	3.3503	3.4324	3.8590	3.3799	2.1778
C9	2.2653	2.2685	1.4406	1.4094	2.4148	2.8075	2.4770	1.4246		3.2393	3.3281	2.2589	2.1718	3.4017	3.8924	3.4646
H10	1.0070	2.1382	3.2262	4.5098	4.8910	4.2407	2.8917	2.1364	3.2393		2.5319	4.2310	5.4059	5.9713	5.0271	2.8501
H11	2.1549	1.0785	2.2265	4.7049	5.6911	5.6535	4.6141	3.2821	3.3281	2.5319		2.6992	5.1799	6.7187	6.6619	5.0293
H12	3.2995	2.1922	1.0783	3.0704	4.4179	5.0548	4.6495	3.3503	2.2589	4.2310	2.6992		3.0237	5.2084	6.1367	5.5279
H13	4.4371	4.2226	2.9625	1.0851	2.1584	3.4315	3.9436	3.4324	2.1718	5.4059	5.1799	3.0237		2.4852	4.3141	5.0289
H14	5.2258	5.6461	4.7488	2.1506	1.0851	2.1623	3.4193	3.8590	3.4017	5.9713	6.7187	5.2084	2.4852		2.4740	4.3166
H15	4.6567	5.6319	5.3007	3.4193	2.1646	1.0852	2.1480	3.3799	3.8924	5.0271	6.6619	6.1367	4.3141	2.4740		2.4870
H16	2.8748	4.1849	4.4786	3.9438	3.4355	2.1630	1.0853	2.1778	3.4646	2.8501	5.0293	5.5279	5.0289	4.3166	2.4870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.361	N1	C2	H11	121.002
N1	C8	C7	130.371	N1	C8	C9	107.260
C2	N1	C8	109.165	C2	N1	H10	125.394
C2	C3	C9	107.174	C2	C3	H12	125.943
C3	C2	H11	129.637	C3	C9	C4	133.989
C3	C9	C8	107.040	C4	C5	C6	121.098
C4	C5	H14	119.824	C4	C9	C8	118.971
C5	C4	C9	118.945	C5	C4	H13	120.547
C5	C6	C7	121.203	C5	C6	H15	119.285
C6	C5	H14	119.079	C6	C7	C8	117.414
C6	C7	H16	120.919	C7	C6	H15	119.513
C7	C8	C9	122.369	C8	N1	H10	125.442
C8	C7	H16	121.667	C9	C3	H12	126.883
C9	C4	H13	120.508

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/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	-0.473
2	C	-0.201
3	C	-0.376
4	C	-0.380
5	C	-0.249
6	C	-0.215
7	C	-0.332
8	C	0.237
9	C	0.259
10	H	0.324
11	H	0.249
12	H	0.251
13	H	0.235
14	H	0.222
15	H	0.223
16	H	0.226

	x	y	z	Total
	-0.794	2.004	0.000	2.156
CHELPG
AIM
ESP

	x	y	z
x	17.573	-1.501	0.000
y	-1.501	14.206	0.000
z	0.000	0.000	5.343

<r²>	283.913
(<r²>)^1/2	16.850

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/LANL2DZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)