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	hartrees
Energy at 0K	-363.730108
Energy at 298.15K	-363.738585
HF Energy	-363.730108
Nuclear repulsion energy	398.625809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3558	51.86
2	A'	3303	3177	6.64
3	A'	3278	3153	2.68
4	A'	3222	3099	28.96
5	A'	3208	3086	43.71
6	A'	3196	3074	5.01
7	A'	3188	3067	1.19
8	A'	1680	1616	2.94
9	A'	1637	1575	2.04
10	A'	1572	1513	4.83
11	A'	1549	1490	2.11
12	A'	1505	1447	27.30
13	A'	1464	1409	15.60
14	A'	1413	1359	7.43
15	A'	1390	1338	24.42
16	A'	1320	1270	13.13
17	A'	1304	1254	9.80
18	A'	1250	1202	4.05
19	A'	1212	1166	1.85
20	A'	1169	1125	1.08
21	A'	1131	1088	17.44
22	A'	1105	1063	15.68
23	A'	1049	1009	4.36
24	A'	927	892	6.13
25	A'	905	870	0.48
26	A'	785	755	1.77
27	A'	632	608	1.09
28	A'	563	542	0.08
29	A'	410	395	4.02
30	A"	1004	966	0.02
31	A"	958	922	3.61
32	A"	898	864	5.43
33	A"	882	849	0.03
34	A"	800	769	13.27
35	A"	776	746	99.70
36	A"	746	718	24.14
37	A"	626	602	3.79
38	A"	596	573	0.18
39	A"	546	525	126.63
40	A"	441	424	9.34
41	A"	256	246	0.39
42	A"	222	213	7.61

Atom	x (Å)	y (Å)
N1	-1.108	1.559
C2	-2.270	0.788
C3	-1.931	-0.544
C4	0.436	-1.682
C5	1.798	-1.392
C6	2.260	-0.056
C7	1.369	1.016
C8	0.000	0.720
C9	-0.490	-0.621
H10	-1.080	2.565
H11	-3.242	1.255
H12	-2.620	-1.375
H13	0.091	-2.712
H14	2.521	-2.202
H15	3.328	0.138
H16	1.727	2.041

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3947	2.2584	3.5907	4.1423	3.7358	2.5365	1.3901	2.2668	1.0055	2.1553	3.3004	4.4365	5.2267	4.6588	2.8761
C2	1.3947		1.3740	3.6636	4.6152	4.6081	3.6465	2.2711	2.2701	2.1387	1.0786	2.1902	4.2215	5.6471	5.6359	4.1891
C3	2.2584	1.3740		2.6262	3.8241	4.2194	3.6503	2.3080	1.4428	3.2228	2.2262	1.0792	2.9645	4.7505	5.3030	4.4792
C4	3.5907	3.6636	2.6262		1.3928	2.4441	2.8554	2.4419	1.4081	4.5092	4.7069	3.0710	1.0858	2.1489	3.4174	3.9412
C5	4.1423	4.6152	3.8241	1.3928		1.4139	2.4462	2.7741	2.4145	4.8926	5.6930	4.4178	2.1576	1.0855	2.1637	3.4342
C6	3.7358	4.6081	4.2194	2.4441	1.4139		1.3939	2.3898	2.8079	4.2453	5.6563	5.0550	3.4292	2.1617	1.0854	2.1640
C7	2.5365	3.6465	3.6503	2.8554	2.4462	1.3939		1.4008	2.4778	2.8976	4.6176	4.6506	3.9411	3.4178	2.1469	1.0858
C8	1.3901	2.2711	2.3080	2.4419	2.7741	2.3898	1.4008		1.4286	2.1370	3.2859	3.3544	3.4335	3.8593	3.3788	2.1743
C9	2.2668	2.2701	1.4428	1.4081	2.4145	2.8079	2.4778	1.4286		3.2401	3.3309	2.2589	2.1697	3.4006	3.8931	3.4651
H10	1.0055	2.1387	3.2228	4.5092	4.8926	4.2453	2.8976	2.1370	3.2401		2.5278	4.2294	5.4048	5.9736	5.0320	2.8552
H11	2.1553	1.0786	2.2262	4.7069	5.6930	5.6563	4.6176	3.2859	3.3309	2.5278		2.7023	5.1814	6.7203	6.6647	5.0309
H12	3.3004	2.1902	1.0792	3.0710	4.4178	5.0550	4.6506	3.3544	2.2589	4.2294	2.7023		3.0228	5.2069	6.1372	5.5284
H13	4.4365	4.2215	2.9645	1.0858	2.1576	3.4292	3.9411	3.4335	2.1697	5.4048	5.1814	3.0228		2.4828	4.3126	5.0269
H14	5.2267	5.6471	4.7505	2.1489	1.0855	2.1617	3.4178	3.8593	3.4006	5.9736	6.7203	5.2069	2.4828		2.4748	4.3168
H15	4.6588	5.6359	5.3030	3.4174	2.1637	1.0854	2.1469	3.3788	3.8931	5.0320	6.6647	6.1372	4.3126	2.4748		2.4876
H16	2.8761	4.1891	4.4792	3.9412	3.4342	2.1640	1.0858	2.1743	3.4651	2.8552	5.0309	5.5284	5.0269	4.3168	2.4876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.307	N1	C2	H11	120.714
N1	C8	C7	130.689	N1	C8	C9	107.056
C2	N1	C8	109.277	C2	N1	H10	125.225
C2	C3	C9	107.376	C2	C3	H12	126.035
C3	C2	H11	129.979	C3	C9	C4	134.199
C3	C9	C8	106.984	C4	C5	C6	121.104
C4	C5	H14	119.735	C4	C9	C8	118.817
C5	C4	C9	119.092	C5	C4	H13	120.535
C5	C6	C7	121.193	C5	C6	H15	119.350
C6	C5	H14	119.161	C6	C7	C8	117.539
C6	C7	H16	121.037	C7	C6	H15	119.456
C7	C8	C9	122.254	C8	N1	H10	125.498
C8	C7	H16	121.424	C9	C3	H12	126.590
C9	C4	H13	120.372

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.749
2	C	0.085
3	C	-0.146
4	C	-0.147
5	C	-0.134
6	C	-0.155
7	C	-0.083
8	C	0.264
9	C	-0.005
10	H	0.315
11	H	0.151
12	H	0.130
13	H	0.123
14	H	0.114
15	H	0.116
16	H	0.120

	x	y	z	Total
	-0.861	1.925	0.000	2.109
CHELPG
AIM
ESP

	x	y	z
x	17.556	-1.433	0.000
y	-1.433	14.245	0.000
z	0.000	0.000	3.929

<r²>	284.203
(<r²>)^1/2	16.858

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)