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	hartrees
Energy at 0K	-363.386544
Energy at 298.15K	-363.394570
HF Energy	-363.386544
Nuclear repulsion energy	397.627650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3557	58.20
2	A'	3202	3184	2.60
3	A'	3182	3164	0.92
4	A'	3136	3118	17.05
5	A'	3124	3106	30.06
6	A'	3113	3095	3.33
7	A'	3106	3088	2.14
8	A'	1632	1622	1.77
9	A'	1585	1576	1.28
10	A'	1515	1507	5.59
11	A'	1484	1476	3.66
12	A'	1454	1445	13.29
13	A'	1421	1413	4.98
14	A'	1371	1363	38.73
15	A'	1331	1323	6.35
16	A'	1275	1268	6.82
17	A'	1220	1213	8.67
18	A'	1185	1178	2.33
19	A'	1128	1121	0.78
20	A'	1105	1099	0.34
21	A'	1078	1072	20.31
22	A'	1044	1038	4.84
23	A'	1010	1004	6.13
24	A'	880	874	5.87
25	A'	857	852	0.34
26	A'	757	752	2.06
27	A'	595	591	1.18
28	A'	535	532	0.04
29	A'	392	390	3.71
30	A"	943	938	0.01
31	A"	901	896	1.29
32	A"	830	825	2.51
33	A"	817	813	1.89
34	A"	760	756	5.26
35	A"	726	721	56.29
36	A"	701	697	31.96
37	A"	601	597	7.56
38	A"	570	567	1.03
39	A"	419	417	0.04
40	A"	398	395	60.53
41	A"	238	236	0.11
42	A"	208	207	8.67

Atom	x (Å)	y (Å)
N1	-1.097	1.563
C2	-2.261	0.810
C3	-1.938	-0.534
C4	0.425	-1.691
C5	1.793	-1.405
C6	2.264	-0.068
C7	1.376	1.013
C8	0.000	0.721
C9	-0.501	-0.624
H10	-1.057	2.580
H11	-3.238	1.303
H12	-2.651	-1.365
H13	0.071	-2.733
H14	2.521	-2.229
H15	3.346	0.124
H16	1.741	2.050

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3864	2.2601	3.5932	4.1426	3.7355	2.5330	1.3831	2.2666	1.0173	2.1573	3.3149	4.4521	5.2414	4.6705	2.8796
C2	1.3864		1.3828	3.6708	4.6196	4.6090	3.6421	2.2627	2.2699	2.1405	1.0946	2.2097	4.2416	5.6662	5.6491	4.1899
C3	2.2601	1.3828		2.6316	3.8313	4.2276	3.6571	2.3091	1.4397	3.2366	2.2507	1.0942	2.9782	4.7705	5.3254	4.4966
C4	3.5932	3.6708	2.6316		1.3972	2.4525	2.8662	2.4494	1.4139	4.5211	4.7317	3.0935	1.1002	2.1636	3.4393	3.9665
C5	4.1426	4.6196	3.8313	1.3972		1.4175	2.4533	2.7808	2.4236	4.8987	5.7137	4.4438	2.1747	1.0998	2.1798	3.4557
C6	3.7355	4.6090	4.2276	2.4525	1.4175		1.3987	2.3971	2.8202	4.2467	5.6702	5.0826	3.4512	2.1765	1.0997	2.1817
C7	2.5330	3.6421	3.6571	2.8662	2.4533	1.3987		1.4062	2.4899	2.8933	4.6231	4.6758	3.9663	3.4383	2.1619	1.1003
C8	1.3831	2.2627	2.3091	2.4494	2.7808	2.3971	1.4062		1.4347	2.1383	3.2903	3.3728	3.4544	3.8804	3.3992	2.1909
C9	2.2666	2.2699	1.4397	1.4139	2.4236	2.8202	2.4899	1.4347		3.2512	3.3471	2.2737	2.1856	3.4224	3.9196	3.4898
H10	1.0173	2.1405	3.2366	4.5211	4.8987	4.2467	2.8933	2.1383	3.2512		2.5281	4.2546	5.4310	5.9938	5.0414	2.8475
H11	2.1573	1.0946	2.2507	4.7317	5.7137	5.6702	4.6231	3.2903	3.3471	2.5281		2.7315	5.2190	6.7562	6.6895	5.0355
H12	3.3149	2.2097	1.0942	3.0935	4.4438	5.0826	4.6758	3.3728	2.2737	4.2546	2.7315		3.0461	5.2436	6.1792	5.5635
H13	4.4521	4.2416	2.9782	1.1002	2.1747	3.4512	3.9663	3.4544	2.1856	5.4310	5.2190	3.0461		2.5015	4.3465	5.0666
H14	5.2414	5.6662	4.7705	2.1636	1.0998	2.1765	3.4383	3.8804	3.4224	5.9938	6.7562	5.2436	2.5015		2.4938	4.3500
H15	4.6705	5.6491	5.3254	3.4393	2.1798	1.0997	2.1619	3.3992	3.9196	5.0414	6.6895	6.1792	4.3465	2.4938		2.5073
H16	2.8796	4.1899	4.4966	3.9665	3.4557	2.1817	1.1003	2.1909	3.4898	2.8475	5.0355	5.5635	5.0666	4.3500	2.5073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.403	N1	C2	H11	120.357
N1	C8	C7	130.488	N1	C8	C9	107.081
C2	N1	C8	109.569	C2	N1	H10	125.172
C2	C3	C9	107.049	C2	C3	H12	125.870
C3	C2	H11	130.239	C3	C9	C4	134.503
C3	C9	C8	106.897	C4	C5	C6	121.230
C4	C5	H14	119.626	C4	C9	C8	118.600
C5	C4	C9	119.116	C5	C4	H13	120.638
C5	C6	C7	121.188	C5	C6	H15	119.455
C6	C5	H14	119.144	C6	C7	C8	117.434
C6	C7	H16	121.170	C7	C6	H15	119.357
C7	C8	C9	122.431	C8	N1	H10	125.260
C8	C7	H16	121.395	C9	C3	H12	127.080
C9	C4	H13	120.246

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.109
2	C	0.060
3	C	-0.044
4	C	-0.034
5	C	0.024
6	C	0.017
7	C	0.011
8	C	0.104
9	C	0.060
10	H	0.083
11	H	-0.003
12	H	-0.040
13	H	-0.040
14	H	-0.028
15	H	-0.027
16	H	-0.035

	x	y	z	Total
	-0.958	2.118	0.000	2.325
CHELPG
AIM
ESP

	x	y	z
x	19.326	-1.553	0.000
y	-1.553	15.396	0.000
z	0.000	0.000	5.102

<r²>	285.558
(<r²>)^1/2	16.898

All results from a given calculation for C8H7N (Indole)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)