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	hartrees
Energy at 0K	-363.579982
Energy at 298.15K	-363.588185
HF Energy	-363.579982
Nuclear repulsion energy	395.563794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3556	35.89
2	A'	3220	3196	8.99
3	A'	3195	3170	3.90
4	A'	3137	3113	35.13
5	A'	3123	3099	53.03
6	A'	3110	3087	6.14
7	A'	3103	3080	1.83
8	A'	1614	1602	2.67
9	A'	1574	1562	1.91
10	A'	1515	1504	2.85
11	A'	1498	1487	1.15
12	A'	1452	1441	20.77
13	A'	1415	1404	10.20
14	A'	1372	1362	7.53
15	A'	1346	1336	19.48
16	A'	1274	1265	16.41
17	A'	1264	1254	9.10
18	A'	1209	1200	3.30
19	A'	1180	1171	2.18
20	A'	1135	1126	1.17
21	A'	1097	1088	12.55
22	A'	1066	1058	15.95
23	A'	1016	1008	4.14
24	A'	898	891	5.90
25	A'	876	870	0.36
26	A'	759	753	1.31
27	A'	612	608	0.99
28	A'	547	543	0.06
29	A'	398	395	3.71
30	A"	956	948	0.03
31	A"	910	903	2.77
32	A"	849	843	4.33
33	A"	838	832	3.53
34	A"	766	761	8.07
35	A"	745	740	77.09
36	A"	713	708	32.29
37	A"	604	600	5.60
38	A"	575	570	0.21
39	A"	507	503	110.57
40	A"	426	423	8.84
41	A"	248	246	0.29
42	A"	215	213	6.88

Atom	x (Å)	y (Å)
N1	-1.121	1.569
C2	-2.291	0.788
C3	-1.942	-0.554
C4	0.442	-1.694
C5	1.815	-1.398
C6	2.278	-0.051
C7	1.377	1.028
C8	0.000	0.727
C9	-0.494	-0.629
H10	-1.095	2.583
H11	-3.269	1.258
H12	-2.633	-1.392
H13	0.098	-2.732
H14	2.544	-2.211
H15	3.352	0.147
H16	1.735	2.061

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4072	2.2770	3.6184	4.1736	3.7647	2.5556	1.4021	2.2861	1.0141	2.1713	3.3258	4.4707	5.2656	4.6939	2.8977
C2	1.4072		1.3863	3.6917	4.6507	4.6446	3.6756	2.2915	2.2882	2.1574	1.0857	2.2069	4.2538	5.6897	5.6795	4.2224
C3	2.2770	1.3863		2.6430	3.8504	4.2495	3.6770	2.3265	1.4503	3.2498	2.2460	1.0865	2.9844	4.7829	5.3408	4.5124
C4	3.6184	3.6917	2.6430		1.4040	2.4631	2.8781	2.4609	1.4180	4.5450	4.7424	3.0903	1.0933	2.1648	3.4432	3.9715
C5	4.1736	4.6507	3.8504	1.4040		1.4237	2.4648	2.7939	2.4331	4.9305	5.7357	4.4479	2.1739	1.0931	2.1791	3.4597
C6	3.7647	4.6446	4.2495	2.4631	1.4237		1.4055	2.4067	2.8309	4.2790	5.6992	5.0906	3.4547	2.1767	1.0930	2.1808
C7	2.5556	3.6756	3.6770	2.8781	2.4648	1.4055		1.4096	2.4992	2.9202	4.6521	4.6841	3.9714	3.4434	2.1632	1.0934
C8	1.4021	2.2915	2.3265	2.4609	2.7939	2.4067	1.4096		1.4429	2.1551	3.3122	3.3801	3.4600	3.8868	3.4023	2.1889
C9	2.2861	2.2882	1.4503	1.4180	2.4331	2.8309	2.4992	1.4429		3.2679	3.3562	2.2716	2.1846	3.4256	3.9237	3.4936
H10	1.0141	2.1574	3.2498	4.5450	4.9305	4.2790	2.9202	2.1551	3.2679		2.5469	4.2630	5.4473	6.0191	5.0709	2.8774
H11	2.1713	1.0857	2.2460	4.7424	5.7357	5.6992	4.6521	3.3122	3.3562	2.5469		2.7255	5.2210	6.7702	6.7145	5.0686
H12	3.3258	2.2069	1.0865	3.0903	4.4479	5.0906	4.6841	3.3801	2.2716	4.2630	2.7255		3.0423	5.2420	6.1803	5.5686
H13	4.4707	4.2538	2.9844	1.0933	2.1739	3.4547	3.9714	3.4600	2.1846	5.4473	5.2210	3.0423		2.5008	4.3444	5.0648
H14	5.2656	5.6897	4.7829	2.1648	1.0931	2.1767	3.4434	3.8868	3.4256	6.0191	6.7702	5.2420	2.5008		2.4924	4.3486
H15	4.6939	5.6795	5.3408	3.4432	2.1791	1.0930	2.1632	3.4023	3.9237	5.0709	6.7145	6.1803	4.3444	2.4924		2.5064
H16	2.8977	4.2224	4.5124	3.9715	3.4597	2.1808	1.0934	2.1889	3.4936	2.8774	5.0686	5.5686	5.0648	4.3486	2.5064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.186	N1	C2	H11	120.599
N1	C8	C7	130.714	N1	C8	C9	106.932
C2	N1	C8	109.309	C2	N1	H10	125.216
C2	C3	C9	107.522	C2	C3	H12	125.940
C3	C2	H11	130.215	C3	C9	C4	134.278
C3	C9	C8	107.051	C4	C5	C6	121.160
C4	C5	H14	119.692	C4	C9	C8	118.671
C5	C4	C9	119.126	C5	C4	H13	120.528
C5	C6	C7	121.190	C5	C6	H15	119.383
C6	C5	H14	119.148	C6	C7	C8	117.500
C6	C7	H16	121.046	C7	C6	H15	119.427
C7	C8	C9	122.354	C8	N1	H10	125.475
C8	C7	H16	121.454	C9	C3	H12	126.538
C9	C4	H13	120.346

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: BLYP/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	-0.676
2	C	0.083
3	C	-0.126
4	C	-0.140
5	C	-0.102
6	C	-0.126
7	C	-0.070
8	C	0.254
9	C	0.044
10	H	0.291
11	H	0.121
12	H	0.098
13	H	0.091
14	H	0.084
15	H	0.086
16	H	0.087

	x	y	z	Total
	-0.892	1.954	0.000	2.148
CHELPG
AIM
ESP

	x	y	z
x	18.385	-1.504	0.000
y	-1.504	14.680	0.000
z	0.000	0.000	3.967

<r²>	288.216
(<r²>)^1/2	16.977

All results from a given calculation for C8H7N (Indole)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)