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	hartrees
Energy at 0K	-363.673849
Energy at 298.15K	-363.682072
HF Energy	-363.673849
Nuclear repulsion energy	401.602786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3554	69.96
2	A'	3297	3148	4.51
3	A'	3277	3129	0.78
4	A'	3228	3082	19.90
5	A'	3217	3071	32.05
6	A'	3206	3061	3.04
7	A'	3199	3055	1.09
8	A'	1695	1619	2.88
9	A'	1652	1577	1.39
10	A'	1583	1512	9.16
11	A'	1545	1475	6.30
12	A'	1506	1438	24.30
13	A'	1476	1410	11.91
14	A'	1406	1343	36.11
15	A'	1390	1328	5.49
16	A'	1323	1263	7.09
17	A'	1272	1214	10.49
18	A'	1234	1178	3.48
19	A'	1176	1123	1.09
20	A'	1151	1099	1.04
21	A'	1121	1071	23.88
22	A'	1096	1047	3.60
23	A'	1047	999	4.45
24	A'	907	866	5.30
25	A'	879	840	0.39
26	A'	778	743	2.87
27	A'	608	581	1.19
28	A'	547	522	0.08
29	A'	396	378	3.89
30	A"	976	932	0.02
31	A"	934	892	1.73
32	A"	867	828	3.23
33	A"	858	820	0.13
34	A"	781	745	16.77
35	A"	755	721	67.47
36	A"	733	700	26.09
37	A"	619	591	5.96
38	A"	584	557	0.84
39	A"	432	413	2.50
40	A"	415	396	83.44
41	A"	246	235	0.02
42	A"	217	207	9.31

Atom	x (Å)	y (Å)
N1	-1.086	1.550
C2	-2.239	0.802
C3	-1.923	-0.526
C4	0.422	-1.676
C5	1.775	-1.394
C6	2.242	-0.068
C7	1.364	1.001
C8	0.000	0.711
C9	-0.495	-0.616
H10	-1.045	2.554
H11	-3.204	1.286
H12	-2.626	-1.344
H13	0.072	-2.703
H14	2.493	-2.206
H15	3.310	0.120
H16	1.725	2.025

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3743	2.2383	3.5609	4.1051	3.7002	2.5109	1.3721	2.2448	1.0042	2.1342	3.2787	4.4076	5.1887	4.6226	2.8504
C2	1.3743		1.3649	3.6358	4.5754	4.5643	3.6086	2.2406	2.2473	2.1193	1.0793	2.1811	4.1979	5.6075	5.5905	4.1478
C3	2.2383	1.3649		2.6117	3.7988	4.1899	3.6248	2.2866	1.4307	3.2019	2.2185	1.0791	2.9526	4.7253	5.2727	4.4510
C4	3.5609	3.6358	2.6117		1.3827	2.4286	2.8385	2.4243	1.4018	4.4767	4.6814	3.0659	1.0850	2.1384	3.4010	3.9234
C5	4.1051	4.5754	3.7988	1.3827		1.4053	2.4300	2.7536	2.4000	4.8515	5.6541	4.4018	2.1487	1.0846	2.1555	3.4188
C6	3.7002	4.5643	4.1899	2.4286	1.4053		1.3833	2.3734	2.7912	4.2046	5.6112	5.0325	3.4136	2.1532	1.0845	2.1557
C7	2.5109	3.6086	3.6248	2.8385	2.4300	1.3833		1.3948	2.4642	2.8664	4.5768	4.6289	3.9234	3.4008	2.1359	1.0849
C8	1.3721	2.2406	2.2866	2.4243	2.7536	2.3734	1.3948		1.4163	2.1182	3.2547	3.3350	3.4149	3.8380	3.3623	2.1679
C9	2.2448	2.2473	1.4307	1.4018	2.4000	2.7912	2.4642	1.4163		3.2166	3.3093	2.2522	2.1628	3.3855	3.8755	3.4495
H10	1.0042	2.1193	3.2019	4.4767	4.8515	4.2046	2.8664	2.1182	3.2166		2.5029	4.2061	5.3737	5.9313	4.9892	2.8202
H11	2.1342	1.0793	2.2185	4.6814	5.6541	5.6112	4.5768	3.2547	3.3093	2.5029		2.6927	5.1610	6.6821	6.6171	4.9834
H12	3.2787	2.1811	1.0791	3.0659	4.4018	5.0325	4.6289	3.3350	2.2522	4.2061	2.6927		3.0205	5.1916	6.1140	5.5028
H13	4.4076	4.1979	2.9526	1.0850	2.1487	3.4136	3.9234	3.4149	2.1628	5.3737	5.1610	3.0205		2.4721	4.2960	5.0083
H14	5.1887	5.6075	4.7253	2.1384	1.0846	2.1532	3.4008	3.8380	3.3855	5.9313	6.6821	5.1916	2.4721		2.4656	4.3005
H15	4.6226	5.5905	5.2727	3.4010	2.1555	1.0845	2.1359	3.3623	3.8755	4.9892	6.6171	6.1140	4.2960	2.4656		2.4781
H16	2.8504	4.1478	4.4510	3.9234	3.4188	2.1557	1.0849	2.1679	3.4495	2.8202	4.9834	5.5028	5.0083	4.3005	2.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.601	N1	C2	H11	120.399
N1	C8	C7	130.312	N1	C8	C9	107.221
C2	N1	C8	109.341	C2	N1	H10	125.280
C2	C3	C9	106.975	C2	C3	H12	125.962
C3	C2	H11	129.999	C3	C9	C4	134.450
C3	C9	C8	106.862	C4	C5	C6	121.171
C4	C5	H14	119.671	C4	C9	C8	118.688
C5	C4	C9	119.067	C5	C4	H13	120.614
C5	C6	C7	121.244	C5	C6	H15	119.370
C6	C5	H14	119.158	C6	C7	C8	117.364
C6	C7	H16	121.232	C7	C6	H15	119.387
C7	C8	C9	122.467	C8	N1	H10	125.379
C8	C7	H16	121.404	C9	C3	H12	127.064
C9	C4	H13	120.319

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/6-31G**

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	-0.630
2	C	0.083
3	C	-0.172
4	C	-0.143
5	C	-0.122
6	C	-0.139
7	C	-0.099
8	C	0.267
9	C	0.034
10	H	0.275
11	H	0.128
12	H	0.108
13	H	0.105
14	H	0.101
15	H	0.103
16	H	0.101

	x	y	z	Total
	-0.891	1.998	0.000	2.187
CHELPG
AIM
ESP

	x	y	z
x	17.689	-1.437	0.000
y	-1.437	14.358	0.000
z	0.000	0.000	4.476

<r²>	279.961
(<r²>)^1/2	16.732

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)