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	hartrees
Energy at 0K	-363.760140
Energy at 298.15K	-363.768417
HF Energy	-363.760140
Nuclear repulsion energy	400.953449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3555	77.69
2	A'	3305	3146	2.33
3	A'	3286	3127	1.03
4	A'	3238	3082	16.55
5	A'	3227	3071	28.12
6	A'	3216	3061	2.98
7	A'	3210	3055	1.41
8	A'	1694	1612	2.82
9	A'	1650	1571	1.05
10	A'	1578	1502	10.64
11	A'	1545	1471	4.61
12	A'	1506	1433	24.82
13	A'	1475	1404	13.58
14	A'	1406	1338	38.89
15	A'	1394	1327	5.22
16	A'	1320	1257	9.89
17	A'	1277	1216	9.97
18	A'	1239	1179	4.24
19	A'	1181	1124	1.10
20	A'	1154	1098	0.72
21	A'	1125	1071	29.50
22	A'	1099	1046	5.42
23	A'	1047	997	7.72
24	A'	914	870	6.46
25	A'	888	846	0.49
26	A'	782	744	2.72
27	A'	618	588	1.43
28	A'	553	526	0.06
29	A'	405	386	4.66
30	A"	987	940	0.03
31	A"	948	902	2.30
32	A"	877	834	2.80
33	A"	864	822	0.25
34	A"	789	751	12.59
35	A"	758	721	119.76
36	A"	734	699	28.77
37	A"	620	590	8.08
38	A"	588	559	0.82
39	A"	434	413	1.38
40	A"	412	392	77.67
41	A"	247	235	0.15
42	A"	216	206	12.47

Atom	x (Å)	y (Å)
N1	-1.088	1.553
C2	-2.243	0.804
C3	-1.925	-0.527
C4	0.422	-1.679
C5	1.778	-1.397
C6	2.246	-0.069
C7	1.366	1.003
C8	0.000	0.714
C9	-0.495	-0.616
H10	-1.050	2.557
H11	-3.208	1.286
H12	-2.629	-1.345
H13	0.071	-2.706
H14	2.496	-2.210
H15	3.314	0.119
H16	1.729	2.026

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3762	2.2422	3.5672	4.1135	3.7078	2.5155	1.3744	2.2484	1.0045	2.1369	3.2828	4.4138	5.1973	4.6302	2.8571
C2	1.3762		1.3680	3.6417	4.5839	4.5726	3.6145	2.2445	2.2515	2.1205	1.0796	2.1838	4.2037	5.6162	5.5990	4.1558
C3	2.2422	1.3680		2.6146	3.8046	4.1965	3.6300	2.2906	1.4332	3.2057	2.2213	1.0796	2.9553	4.7312	5.2795	4.4581
C4	3.5672	3.6417	2.6146		1.3855	2.4330	2.8433	2.4293	1.4038	4.4838	4.6872	3.0692	1.0852	2.1414	3.4058	3.9286
C5	4.1135	4.5839	3.8046	1.3855		1.4081	2.4353	2.7600	2.4039	4.8611	5.6629	4.4079	2.1510	1.0848	2.1584	3.4233
C6	3.7078	4.5726	4.1965	2.4330	1.4081		1.3866	2.3784	2.7950	4.2136	5.6202	5.0396	3.4180	2.1562	1.0848	2.1575
C7	2.5155	3.6145	3.6300	2.8433	2.4353	1.3866		1.3967	2.4668	2.8724	4.5836	4.6348	3.9285	3.4064	2.1391	1.0853
C8	1.3744	2.2445	2.2906	2.4293	2.7600	2.3784	1.3967		1.4186	2.1210	3.2592	3.3397	3.4202	3.8447	3.3672	2.1708
C9	2.2484	2.2515	1.4332	1.4038	2.4039	2.7950	2.4668	1.4186		3.2205	3.3137	2.2556	2.1655	3.3897	3.8796	3.4534
H10	1.0045	2.1205	3.2057	4.4838	4.8611	4.2136	2.8724	2.1210	3.2205		2.5050	4.2099	5.3806	5.9413	4.9985	2.8292
H11	2.1369	1.0796	2.2213	4.6872	5.6629	5.6202	4.5836	3.2592	3.3137	2.5050		2.6948	5.1666	6.6910	6.6264	4.9929
H12	3.2828	2.1838	1.0796	3.0692	4.4079	5.0396	4.6348	3.3397	2.2556	4.2099	2.6948		3.0238	5.1979	6.1215	5.5104
H13	4.4138	4.2037	2.9553	1.0852	2.1510	3.4180	3.9285	3.4202	2.1655	5.3806	5.1666	3.0238		2.4749	4.3010	5.0138
H14	5.1973	5.6162	4.7312	2.1414	1.0848	2.1562	3.4064	3.8447	3.3897	5.9413	6.6910	5.1979	2.4749		2.4692	4.3052
H15	4.6302	5.5990	5.2795	3.4058	2.1584	1.0848	2.1391	3.3672	3.8796	4.9985	6.6264	6.1215	4.3010	2.4692		2.4793
H16	2.8571	4.1558	4.4581	3.9286	3.4233	2.1575	1.0853	2.1708	3.4534	2.8292	4.9929	5.5104	5.0138	4.3052	2.4793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.579	N1	C2	H11	120.466
N1	C8	C7	130.402	N1	C8	C9	107.216
C2	N1	C8	109.373	C2	N1	H10	125.195
C2	C3	C9	106.956	C2	C3	H12	125.903
C3	C2	H11	129.955	C3	C9	C4	134.324
C3	C9	C8	106.876	C4	C5	C6	121.125
C4	C5	H14	119.697	C4	C9	C8	118.800
C5	C4	C9	119.046	C5	C4	H13	120.574
C5	C6	C7	121.234	C5	C6	H15	119.381
C6	C5	H14	119.179	C6	C7	C8	117.413
C6	C7	H16	121.086	C7	C6	H15	119.386
C7	C8	C9	122.382	C8	N1	H10	125.432
C8	C7	H16	121.500	C9	C3	H12	127.141
C9	C4	H13	120.379

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: mPW1PW91/6-31+G**

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	-0.259
2	C	-0.129
3	C	0.097
4	C	-0.684
5	C	0.072
6	C	-0.476
7	C	0.182
8	C	-1.618
9	C	1.553
10	H	0.321
11	H	0.163
12	H	0.163
13	H	0.158
14	H	0.153
15	H	0.154
16	H	0.149

	x	y	z	Total
	-0.878	2.000	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	19.332	-1.552	0.000
y	-1.552	15.612	0.000
z	0.000	0.000	8.056

<r²>	281.630
(<r²>)^1/2	16.782

All results from a given calculation for C8H7N (Indole)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)