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	hartrees
Energy at 0K	-363.663704
Energy at 298.15K	-363.671704
HF Energy	-363.663704
Nuclear repulsion energy	398.896462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3573	51.88
2	A'	3209	3163	7.65
3	A'	3189	3143	3.00
4	A'	3139	3094	29.31
5	A'	3127	3082	48.79
6	A'	3116	3072	5.82
7	A'	3109	3065	2.17
8	A'	1624	1601	2.43
9	A'	1580	1558	1.64
10	A'	1512	1490	3.62
11	A'	1493	1471	2.25
12	A'	1448	1428	19.08
13	A'	1418	1397	8.32
14	A'	1356	1337	28.27
15	A'	1347	1328	5.78
16	A'	1274	1256	15.53
17	A'	1243	1226	9.61
18	A'	1196	1179	2.42
19	A'	1153	1137	1.23
20	A'	1118	1102	0.14
21	A'	1087	1071	21.65
22	A'	1062	1047	7.88
23	A'	1013	998	6.17
24	A'	898	886	6.54
25	A'	871	859	0.37
26	A'	767	756	1.75
27	A'	610	601	1.16
28	A'	545	537	0.04
29	A'	398	392	3.91
30	A"	936	922	0.00
31	A"	893	880	1.40
32	A"	822	810	2.66
33	A"	813	802	2.10
34	A"	752	741	6.67
35	A"	721	710	76.65
36	A"	693	684	43.40
37	A"	599	590	5.32
38	A"	568	560	0.70
39	A"	413	407	4.94
40	A"	361	356	66.90
41	A"	235	232	0.00
42	A"	202	199	12.75

Atom	x (Å)	y (Å)
N1	-1.102	1.557
C2	-2.263	0.796
C3	-1.931	-0.540
C4	0.432	-1.684
C5	1.793	-1.395
C6	2.258	-0.060
C7	1.369	1.014
C8	0.000	0.720
C9	-0.495	-0.622
H10	-1.067	2.564
H11	-3.232	1.277
H12	-2.629	-1.367
H13	0.083	-2.715
H14	2.517	-2.207
H15	3.329	0.132
H16	1.727	2.042

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3880	2.2550	3.5853	4.1342	3.7283	2.5298	1.3836	2.2624	1.0074	2.1491	3.2989	4.4333	5.2215	4.6537	2.8701
C2	1.3880		1.3769	3.6620	4.6098	4.6008	3.6384	2.2639	2.2669	2.1340	1.0822	2.1941	4.2228	5.6451	5.6306	4.1798
C3	2.2550	1.3769		2.6249	3.8210	4.2162	3.6478	2.3055	1.4387	3.2219	2.2347	1.0823	2.9643	4.7503	5.3025	4.4777
C4	3.5853	3.6620	2.6249		1.3921	2.4440	2.8563	2.4422	1.4088	4.5043	4.7106	3.0771	1.0885	2.1503	3.4196	3.9449
C5	4.1342	4.6098	3.8210	1.3921		1.4132	2.4456	2.7724	2.4146	4.8835	5.6914	4.4226	2.1608	1.0882	2.1656	3.4373
C6	3.7283	4.6008	4.2162	2.4440	1.4132		1.3938	2.3887	2.8093	4.2352	5.6505	5.0588	3.4323	2.1627	1.0881	2.1679
C7	2.5298	3.6384	3.6478	2.8563	2.4456	1.3938		1.4005	2.4803	2.8872	4.6091	4.6537	3.9448	3.4195	2.1486	1.0886
C8	1.3836	2.2639	2.3055	2.4422	2.7724	2.3887	1.4005		1.4304	2.1304	3.2799	3.3566	3.4360	3.8604	3.3802	2.1753
C9	2.2624	2.2669	1.4387	1.4088	2.4146	2.8093	2.4803	1.4304		3.2372	3.3320	2.2607	2.1710	3.4033	3.8972	3.4693
H10	1.0074	2.1340	3.2219	4.5043	4.8835	4.2352	2.8872	2.1304	3.2372		2.5192	4.2299	5.4027	5.9671	5.0231	2.8423
H11	2.1491	1.0822	2.2347	4.7106	5.6914	5.6505	4.6091	3.2799	3.3320	2.5192		2.7116	5.1890	6.7227	6.6601	5.0183
H12	3.2989	2.1941	1.0823	3.0771	4.4226	5.0588	4.6537	3.3566	2.2607	4.2299	2.7116		3.0287	5.2146	6.1437	5.5317
H13	4.4333	4.2228	2.9643	1.0885	2.1608	3.4323	3.9448	3.4360	2.1710	5.4027	5.1890	3.0287		2.4869	4.3180	5.0334
H14	5.2215	5.6451	4.7503	2.1503	1.0882	2.1627	3.4195	3.8604	3.4033	5.9671	6.7227	5.2146	2.4869		2.4762	4.3219
H15	4.6537	5.6306	5.3025	3.4196	2.1656	1.0881	2.1486	3.3802	3.8972	5.0231	6.6601	6.1437	4.3180	2.4762		2.4922
H16	2.8701	4.1798	4.4777	3.9449	3.4373	2.1679	1.0886	2.1753	3.4693	2.8423	5.0183	5.5317	5.0334	4.3219	2.4922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.178	N1	C2	H11	120.570
N1	C8	C7	130.655	N1	C8	C9	106.981
C2	N1	C8	109.660	C2	N1	H10	125.122
C2	C3	C9	107.229	C2	C3	H12	125.895
C3	C2	H11	130.252	C3	C9	C4	134.353
C3	C9	C8	106.952	C4	C5	C6	121.172
C4	C5	H14	119.761	C4	C9	C8	118.695
C5	C4	C9	119.101	C5	C4	H13	120.684
C5	C6	C7	121.200	C5	C6	H15	119.330
C6	C5	H14	119.067	C6	C7	C8	117.468
C6	C7	H16	121.205	C7	C6	H15	119.470
C7	C8	C9	122.364	C8	N1	H10	125.218
C8	C7	H16	121.326	C9	C3	H12	126.875
C9	C4	H13	120.215

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B97D3/6-311G**

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	-0.419
2	C	0.068
3	C	-0.154
4	C	-0.081
5	C	-0.096
6	C	-0.105
7	C	-0.052
8	C	0.212
9	C	-0.072
10	H	0.223
11	H	0.097
12	H	0.073
13	H	0.070
14	H	0.080
15	H	0.081
16	H	0.074

	x	y	z	Total
	-0.940	2.017	0.000	2.225
CHELPG
AIM
ESP

	x	y	z
x	19.275	-1.565	0.000
y	-1.565	15.342	0.000
z	0.000	0.000	5.862

<r²>	283.993
(<r²>)^1/2	16.852

All results from a given calculation for C8H7N (Indole)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)