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	hartrees
Energy at 0K	-363.596486
Energy at 298.15K	-363.604992
HF Energy	-363.596486
Nuclear repulsion energy	399.314222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3565	59.07
2	A'	3316	3176	5.91
3	A'	3291	3152	2.02
4	A'	3235	3098	25.59
5	A'	3221	3085	39.54
6	A'	3209	3073	4.94
7	A'	3201	3066	0.71
8	A'	1694	1623	2.82
9	A'	1650	1580	2.26
10	A'	1581	1514	5.53
11	A'	1554	1488	2.96
12	A'	1513	1449	28.99
13	A'	1477	1415	11.81
14	A'	1418	1358	23.54
15	A'	1405	1346	17.26
16	A'	1332	1276	8.01
17	A'	1306	1251	10.20
18	A'	1256	1203	4.43
19	A'	1213	1162	1.45
20	A'	1173	1123	0.92
21	A'	1136	1088	22.70
22	A'	1112	1065	10.89
23	A'	1055	1010	5.06
24	A'	930	890	6.01
25	A'	906	868	0.57
26	A'	788	755	1.91
27	A'	632	605	1.15
28	A'	564	540	0.06
29	A'	411	393	4.23
30	A"	1010	967	0.02
31	A"	964	923	4.25
32	A"	904	865	5.52
33	A"	885	848	0.00
34	A"	801	767	15.84
35	A"	777	744	120.30
36	A"	749	717	22.93
37	A"	628	601	4.27
38	A"	597	572	1.93
39	A"	566	542	127.03
40	A"	440	421	10.33
41	A"	255	245	0.49
42	A"	222	213	8.38

Atom	x (Å)	y (Å)
N1	-1.104	1.557
C2	-2.263	0.791
C3	-1.928	-0.541
C4	0.433	-1.681
C5	1.793	-1.392
C6	2.256	-0.058
C7	1.368	1.013
C8	0.000	0.719
C9	-0.491	-0.620
H10	-1.073	2.561
H11	-3.234	1.260
H12	-2.620	-1.369
H13	0.087	-2.710
H14	2.515	-2.202
H15	3.324	0.134
H16	1.727	2.038

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3897	2.2537	3.5832	4.1332	3.7274	2.5304	1.3854	2.2613	1.0047	2.1512	3.2954	4.4295	5.2178	4.6507	2.8717
C2	1.3897		1.3730	3.6571	4.6061	4.5981	3.6379	2.2644	2.2654	2.1329	1.0788	2.1893	4.2163	5.6385	5.6259	4.1810
C3	2.2537	1.3730		2.6216	3.8173	4.2118	3.6442	2.3034	1.4397	3.2173	2.2249	1.0792	2.9607	4.7440	5.2957	4.4738
C4	3.5832	3.6571	2.6216		1.3907	2.4405	2.8517	2.4383	1.4061	4.5008	4.7006	3.0680	1.0858	2.1470	3.4139	3.9376
C5	4.1332	4.6061	3.8173	1.3907		1.4117	2.4426	2.7696	2.4106	4.8825	5.6841	4.4126	2.1559	1.0856	2.1618	3.4306
C6	3.7274	4.5981	4.2118	2.4405	1.4117		1.3917	2.3859	2.8034	4.2359	5.6463	5.0486	3.4257	2.1598	1.0856	2.1619
C7	2.5304	3.6379	3.6442	2.8517	2.4426	1.3917		1.3991	2.4744	2.8903	4.6088	4.6452	3.9375	3.4144	2.1448	1.0859
C8	1.3854	2.2644	2.3034	2.4383	2.7696	2.3859	1.3991		1.4263	2.1317	3.2794	3.3503	3.4301	3.8550	3.3752	2.1733
C9	2.2613	2.2654	1.4397	1.4061	2.4106	2.8034	2.4744	1.4263		3.2338	3.3262	2.2569	2.1682	3.3970	3.8888	3.4621
H10	1.0047	2.1329	3.2173	4.5008	4.8825	4.2359	2.8903	2.1317	3.2338		2.5221	4.2235	5.3969	5.9637	5.0226	2.8491
H11	2.1512	1.0788	2.2249	4.7006	5.6841	5.6463	4.6088	3.2794	3.3262	2.5221		2.7008	5.1763	6.7118	6.6546	5.0223
H12	3.2954	2.1893	1.0792	3.0680	4.4126	5.0486	4.6452	3.3503	2.2569	4.2235	2.7008		3.0202	5.2019	6.1310	5.5234
H13	4.4295	4.2163	2.9607	1.0858	2.1559	3.4257	3.9375	3.4301	2.1682	5.3969	5.1763	3.0202		2.4808	4.3092	5.0234
H14	5.2178	5.6385	4.7440	2.1470	1.0856	2.1598	3.4144	3.8550	3.3970	5.9637	6.7118	5.2019	2.4808		2.4727	4.3130
H15	4.6507	5.6259	5.2957	3.4139	2.1618	1.0856	2.1448	3.3752	3.8888	5.0226	6.6546	6.1310	4.3092	2.4727		2.4849
H16	2.8717	4.1810	4.4738	3.9376	3.4306	2.1619	1.0859	2.1733	3.4621	2.8491	5.0223	5.5234	5.0234	4.3130	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.322	N1	C2	H11	120.744
N1	C8	C7	130.664	N1	C8	C9	107.064
C2	N1	C8	109.365	C2	N1	H10	125.171
C2	C3	C9	107.277	C2	C3	H12	126.043
C3	C2	H11	129.934	C3	C9	C4	134.201
C3	C9	C8	106.971	C4	C5	C6	121.121
C4	C5	H14	119.721	C4	C9	C8	118.828
C5	C4	C9	119.062	C5	C4	H13	120.547
C5	C6	C7	121.216	C5	C6	H15	119.350
C6	C5	H14	119.158	C6	C7	C8	117.500
C6	C7	H16	121.020	C7	C6	H15	119.434
C7	C8	C9	122.272	C8	N1	H10	125.464
C8	C7	H16	121.480	C9	C3	H12	126.680
C9	C4	H13	120.390

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3PW91/6-31G

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	-0.795
2	C	0.066
3	C	-0.173
4	C	-0.169
5	C	-0.172
6	C	-0.193
7	C	-0.106
8	C	0.272
9	C	-0.039
10	H	0.340
11	H	0.185
12	H	0.166
13	H	0.159
14	H	0.150
15	H	0.152
16	H	0.157

	x	y	z	Total
	-0.860	1.954	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	17.471	-1.425	0.000
y	-1.425	14.160	0.000
z	0.000	0.000	3.980

<r²>	283.038
(<r²>)^1/2	16.824

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)