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	hartrees
Energy at 0K	-359.215717
Energy at 298.15K	-359.223458
HF Energy	-359.215717
Nuclear repulsion energy	396.900159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3378	73.38
2	A'	3550	3135	15.07
3	A'	3517	3106	25.33
4	A'	3501	3091	5.53
5	A'	3492	3084	8.16
6	A'	3482	3075	4.31
7	A'	3473	3066	1.90
8	A'	1792	1583	4.09
9	A'	1750	1546	0.48
10	A'	1682	1485	6.82
11	A'	1642	1450	9.69
12	A'	1595	1408	38.06
13	A'	1556	1374	19.35
14	A'	1465	1293	7.91
15	A'	1434	1266	21.94
16	A'	1392	1229	4.08
17	A'	1334	1178	16.12
18	A'	1285	1134	1.33
19	A'	1242	1096	1.99
20	A'	1208	1066	1.08
21	A'	1152	1017	7.73
22	A'	1150	1016	3.52
23	A'	1099	971	0.08
24	A'	940	830	4.69
25	A'	921	813	0.04
26	A'	805	711	2.42
27	A'	632	558	0.50
28	A'	565	499	0.10
29	A'	408	360	2.16
30	A"	1053	930	0.00
31	A"	1012	894	1.47
32	A"	932	823	1.71
33	A"	912	805	0.10
34	A"	816	721	23.55
35	A"	794	701	20.87
36	A"	774	683	10.18
37	A"	630	557	5.40
38	A"	600	530	2.93
39	A"	445	393	0.09
40	A"	383	339	90.36
41	A"	251	222	0.74
42	A"	217	191	8.11

Atom	x (Å)	y (Å)
N1	-1.124	1.561
C2	-2.287	0.770
C3	-1.934	-0.555
C4	0.449	-1.685
C5	1.807	-1.385
C6	2.267	-0.044
C7	1.377	1.026
C8	0.000	0.719
C9	-0.489	-0.624
H10	-1.102	2.599
H11	-3.272	1.245
H12	-2.622	-1.400
H13	0.106	-2.726
H14	2.542	-2.197
H15	3.345	0.152
H16	1.728	2.063

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4068	2.2662	3.6070	4.1559	3.7511	2.5572	1.4043	2.2755	1.0382	2.1711	3.3188	4.4600	5.2502	4.6853	2.8954
C2	1.4068		1.3712	3.6752	4.6263	4.6254	3.6723	2.2872	2.2745	2.1797	1.0936	2.1954	4.2359	5.6674	5.6651	4.2177
C3	2.2662	1.3712		2.6365	3.8317	4.2312	3.6683	2.3156	1.4462	3.2623	2.2430	1.0899	2.9784	4.7673	5.3253	4.5010
C4	3.6070	3.6752	2.6365		1.3912	2.4492	2.8648	2.4455	1.4160	4.5561	4.7355	3.0842	1.0959	2.1552	3.4294	3.9598
C5	4.1559	4.6263	3.8317	1.3912		1.4179	2.4487	2.7737	2.4191	4.9333	5.7194	4.4295	2.1661	1.0952	2.1741	3.4486
C6	3.7511	4.6254	4.2312	2.4492	1.4179		1.3911	2.3916	2.8161	4.2815	5.6862	5.0736	3.4442	2.1709	1.0956	2.1741
C7	2.5572	3.6723	3.6683	2.8648	2.4487	1.3911		1.4104	2.4902	2.9359	4.6535	4.6770	3.9607	3.4269	2.1530	1.0950
C8	1.4043	2.2872	2.3156	2.4455	2.7737	2.3916	1.4104		1.4291	2.1792	3.3136	3.3714	3.4465	3.8687	3.3924	2.1888
C9	2.2755	2.2745	1.4462	1.4160	2.4191	2.8161	2.4902	1.4291		3.2808	3.3519	2.2701	2.1846	3.4151	3.9113	3.4830
H10	1.0382	2.1797	3.2623	4.5561	4.9333	4.2815	2.9359	2.1792	3.2808		2.5579	4.2785	5.4603	6.0236	5.0753	2.8802
H11	2.1711	1.0936	2.2430	4.7355	5.7194	5.6862	4.6535	3.3136	3.3519	2.5579		2.7234	5.2129	6.7563	6.7059	5.0660
H12	3.3188	2.1954	1.0899	3.0842	4.4295	5.0736	4.6770	3.3714	2.2701	4.2785	2.7234		3.0333	5.2256	6.1654	5.5600
H13	4.4600	4.2359	2.9784	1.0959	2.1661	3.4442	3.9607	3.4465	2.1846	5.4603	5.2129	3.0333		2.4930	4.3326	5.0557
H14	5.2502	5.6674	4.7673	2.1552	1.0952	2.1709	3.4269	3.8687	3.4151	6.0236	6.7563	5.2256	2.4930		2.4825	4.3368
H15	4.6853	5.6651	5.3253	3.4294	2.1741	1.0956	2.1530	3.3924	3.9113	5.0753	6.7059	6.1654	4.3326	2.4825		2.5027
H16	2.8954	4.2177	4.5010	3.9598	3.4486	2.1741	1.0950	2.1888	3.4830	2.8802	5.0660	5.5600	5.0557	4.3368	2.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.319	N1	C2	H11	120.003
N1	C8	C7	130.598	N1	C8	C9	106.847
C2	N1	C8	108.903	C2	N1	H10	125.456
C2	C3	C9	107.643	C2	C3	H12	125.883
C3	C2	H11	130.679	C3	C9	C4	134.187
C3	C9	C8	107.288	C4	C5	C6	121.353
C4	C5	H14	119.703	C4	C9	C8	118.525
C5	C4	C9	119.024	C5	C4	H13	120.674
C5	C6	C7	121.319	C5	C6	H15	119.203
C6	C5	H14	118.944	C6	C7	C8	117.225
C6	C7	H16	121.516	C7	C6	H15	119.478
C7	C8	C9	122.555	C8	N1	H10	125.641
C8	C7	H16	121.258	C9	C3	H12	126.474
C9	C4	H13	120.303

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/STO-3G

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	-0.276
2	C	-0.005
3	C	-0.120
4	C	-0.087
5	C	-0.093
6	C	-0.086
7	C	-0.102
8	C	0.074
9	C	-0.022
10	H	0.230
11	H	0.092
12	H	0.083
13	H	0.080
14	H	0.077
15	H	0.078
16	H	0.078

	x	y	z	Total
	-0.815	1.980	0.000	2.141
CHELPG
AIM
ESP

	x	y	z
x	12.373	-1.173	0.000
y	-1.173	9.924	0.000
z	0.000	0.000	1.283

<r²>	284.314
(<r²>)^1/2	16.862

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₈H₇N (Indole)