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	hartrees
Energy at 0K	-363.830041
Energy at 298.15K	-363.838244
HF Energy	-363.830041
Nuclear repulsion energy	399.959051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3545	61.56
2	A'	3275	3146	5.18
3	A'	3255	3127	1.53
4	A'	3205	3079	23.88
5	A'	3193	3068	36.78
6	A'	3183	3058	3.37
7	A'	3176	3052	1.75
8	A'	1675	1609	2.89
9	A'	1632	1568	1.46
10	A'	1568	1506	6.86
11	A'	1537	1477	3.54
12	A'	1495	1437	22.86
13	A'	1459	1402	15.23
14	A'	1392	1337	9.03
15	A'	1380	1326	24.95
16	A'	1308	1257	11.57
17	A'	1274	1224	11.06
18	A'	1228	1179	3.13
19	A'	1180	1133	1.38
20	A'	1148	1103	0.58
21	A'	1114	1070	21.91
22	A'	1095	1052	6.93
23	A'	1040	999	4.22
24	A'	910	874	6.13
25	A'	885	851	0.29
26	A'	777	746	2.41
27	A'	617	593	1.12
28	A'	552	531	0.06
29	A'	404	388	3.79
30	A"	971	933	0.02
31	A"	928	892	1.67
32	A"	862	829	3.50
33	A"	855	822	0.51
34	A"	784	753	10.24
35	A"	755	726	60.28
36	A"	731	702	29.85
37	A"	618	593	4.68
38	A"	585	562	0.81
39	A"	434	417	0.56
40	A"	386	370	83.62
41	A"	247	237	0.02
42	A"	217	208	10.40

Atom	x (Å)	y (Å)
N1	-1.095	1.557
C2	-2.252	0.799
C3	-1.929	-0.532
C4	0.427	-1.681
C5	1.786	-1.396
C6	2.252	-0.065
C7	1.368	1.007
C8	0.000	0.716
C9	-0.495	-0.619
H10	-1.058	2.562
H11	-3.220	1.279
H12	-2.629	-1.355
H13	0.078	-2.710
H14	2.506	-2.209
H15	3.321	0.125
H16	1.728	2.032

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3833	2.2487	3.5772	4.1251	3.7190	2.5237	1.3804	2.2565	1.0064	2.1431	3.2908	4.4244	5.2101	4.6422	2.8628
C2	1.3833		1.3694	3.6506	4.5960	4.5863	3.6265	2.2538	2.2580	2.1296	1.0805	2.1863	4.2117	5.6291	5.6139	4.1670
C3	2.2487	1.3694		2.6212	3.8140	4.2069	3.6389	2.2974	1.4369	3.2143	2.2242	1.0806	2.9615	4.7413	5.2911	4.4665
C4	3.5772	3.6506	2.6212		1.3883	2.4375	2.8482	2.4345	1.4062	4.4955	4.6971	3.0737	1.0865	2.1448	3.4114	3.9347
C5	4.1251	4.5960	3.8140	1.3883		1.4104	2.4395	2.7658	2.4094	4.8742	5.6759	4.4153	2.1546	1.0860	2.1614	3.4292
C6	3.7190	4.5863	4.2069	2.4375	1.4104		1.3895	2.3835	2.8019	4.2261	5.6347	5.0488	3.4236	2.1592	1.0860	2.1620
C7	2.5237	3.6265	3.6389	2.8482	2.4395	1.3895		1.3990	2.4728	2.8820	4.5964	4.6433	3.9346	3.4118	2.1428	1.0865
C8	1.3804	2.2538	2.2974	2.4345	2.7658	2.3835	1.3990		1.4234	2.1281	3.2690	3.3468	3.4265	3.8517	3.3732	2.1724
C9	2.2565	2.2580	1.4369	1.4062	2.4094	2.8019	2.4728	1.4234		3.2305	3.3211	2.2580	2.1679	3.3959	3.8877	3.4597
H10	1.0064	2.1296	3.2143	4.4955	4.8742	4.2261	2.8820	2.1281	3.2305		2.5138	4.2203	5.3929	5.9556	5.0118	2.8362
H11	2.1431	1.0805	2.2242	4.6971	5.6759	5.6347	4.5964	3.2690	3.3211	2.5138		2.6994	5.1757	6.7048	6.6422	5.0050
H12	3.2908	2.1863	1.0806	3.0737	4.4153	5.0488	4.6433	3.3468	2.2580	4.2203	2.6994		3.0273	5.2057	6.1317	5.5191
H13	4.4244	4.2117	2.9615	1.0865	2.1546	3.4236	3.9346	3.4265	2.1679	5.3929	5.1757	3.0273		2.4789	4.3076	5.0211
H14	5.2101	5.6291	4.7413	2.1448	1.0860	2.1592	3.4118	3.8517	3.3959	5.9556	6.7048	5.2057	2.4789		2.4729	4.3125
H15	4.6422	5.6139	5.2911	3.4114	2.1614	1.0860	2.1428	3.3732	3.8877	5.0118	6.6422	6.1317	4.3076	2.4729		2.4851
H16	2.8628	4.1670	4.4665	3.9347	3.4292	2.1620	1.0865	2.1724	3.4597	2.8362	5.0050	5.5191	5.0211	4.3125	2.4851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.559	N1	C2	H11	120.388
N1	C8	C7	130.465	N1	C8	C9	107.175
C2	N1	C8	109.275	C2	N1	H10	125.299
C2	C3	C9	107.120	C2	C3	H12	125.946
C3	C2	H11	130.053	C3	C9	C4	134.420
C3	C9	C8	106.871	C4	C5	C6	121.133
C4	C5	H14	119.687	C4	C9	C8	118.709
C5	C4	C9	119.121	C5	C4	H13	120.578
C5	C6	C7	121.211	C5	C6	H15	119.392
C6	C5	H14	119.180	C6	C7	C8	117.466
C6	C7	H16	121.180	C7	C6	H15	119.397
C7	C8	C9	122.361	C8	N1	H10	125.426
C8	C7	H16	121.354	C9	C3	H12	126.934
C9	C4	H13	120.301

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/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	-0.603
2	C	0.094
3	C	-0.165
4	C	-0.142
5	C	-0.094
6	C	-0.108
7	C	-0.099
8	C	0.280
9	C	0.088
10	H	0.258
11	H	0.105
12	H	0.083
13	H	0.079
14	H	0.075
15	H	0.077
16	H	0.074

	x	y	z	Total
	-0.900	1.969	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	17.882	-1.464	0.000
y	-1.464	14.490	0.000
z	0.000	0.000	4.448

<r²>	282.311
(<r²>)^1/2	16.802

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)