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	hartrees
Energy at 0K	-363.661153
Energy at 298.15K	-363.669330
HF Energy	-363.661153
Nuclear repulsion energy	401.526298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3513	64.29
2	A'	3299	3132	5.41
3	A'	3280	3113	1.22
4	A'	3230	3066	22.33
5	A'	3218	3055	35.22
6	A'	3208	3045	3.45
7	A'	3201	3039	1.38
8	A'	1697	1611	2.93
9	A'	1655	1571	1.54
10	A'	1585	1505	8.68
11	A'	1550	1471	5.81
12	A'	1510	1434	24.43
13	A'	1481	1406	13.15
14	A'	1408	1336	35.42
15	A'	1395	1324	4.56
16	A'	1327	1259	7.37
17	A'	1277	1212	10.58
18	A'	1238	1176	3.89
19	A'	1182	1122	1.12
20	A'	1155	1096	1.28
21	A'	1125	1068	23.73
22	A'	1100	1044	3.55
23	A'	1049	996	4.31
24	A'	909	862	5.32
25	A'	881	836	0.38
26	A'	778	739	2.87
27	A'	609	578	1.18
28	A'	547	520	0.08
29	A'	395	375	3.87
30	A"	973	923	0.02
31	A"	929	882	1.79
32	A"	863	819	3.76
33	A"	856	813	0.28
34	A"	781	742	14.12
35	A"	755	717	71.51
36	A"	731	694	29.80
37	A"	619	587	5.81
38	A"	584	554	0.85
39	A"	432	410	0.00
40	A"	403	383	89.24
41	A"	246	233	0.00
42	A"	216	205	10.47

Atom	x (Å)	y (Å)
N1	-1.087	1.550
C2	-2.239	0.802
C3	-1.923	-0.526
C4	0.422	-1.676
C5	1.776	-1.394
C6	2.242	-0.068
C7	1.364	1.002
C8	0.000	0.712
C9	-0.495	-0.616
H10	-1.046	2.555
H11	-3.204	1.287
H12	-2.626	-1.346
H13	0.072	-2.703
H14	2.494	-2.207
H15	3.311	0.121
H16	1.725	2.026

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3743	2.2381	3.5611	4.1057	3.7010	2.5115	1.3724	2.2449	1.0058	2.1341	3.2796	4.4083	5.1900	4.6240	2.8514
C2	1.3743		1.3650	3.6364	4.5763	4.5653	3.6094	2.2413	2.2477	2.1205	1.0801	2.1822	4.1988	5.6090	5.5921	4.1490
C3	2.2381	1.3650		2.6120	3.7994	4.1906	3.6252	2.2869	1.4308	3.2032	2.2202	1.0800	2.9533	4.7265	5.2741	4.4520
C4	3.5611	3.6364	2.6120		1.3828	2.4288	2.8384	2.4243	1.4019	4.4783	4.6831	3.0663	1.0857	2.1391	3.4020	3.9241
C5	4.1057	4.5763	3.7994	1.3828		1.4055	2.4302	2.7540	2.4006	4.8533	5.6559	4.4024	2.1493	1.0853	2.1564	3.4197
C6	3.7010	4.5653	4.1906	2.4288	1.4055		1.3835	2.3738	2.7918	4.2063	5.6127	5.0336	3.4144	2.1542	1.0853	2.1564
C7	2.5115	3.6094	3.6252	2.8384	2.4302	1.3835		1.3949	2.4645	2.8678	4.5777	4.6299	3.9241	3.4018	2.1366	1.0857
C8	1.3724	2.2413	2.2869	2.4243	2.7540	2.3738	1.3949		1.4166	2.1196	3.2557	3.3361	3.4157	3.8391	3.3633	2.1685
C9	2.2449	2.2477	1.4308	1.4019	2.4006	2.7918	2.4645	1.4166		3.2181	3.3107	2.2527	2.1634	3.3866	3.8769	3.4505
H10	1.0058	2.1205	3.2032	4.4783	4.8533	4.2063	2.8678	2.1196	3.2181		2.5029	4.2085	5.3759	5.9339	4.9911	2.8213
H11	2.1341	1.0801	2.2202	4.6831	5.6559	5.6127	4.5777	3.2557	3.3107	2.5029		2.6957	5.1633	6.6846	6.6190	4.9843
H12	3.2796	2.1822	1.0800	3.0663	4.4024	5.0336	4.6299	3.3361	2.2527	4.2085	2.6957		3.0205	5.1925	6.1158	5.5046
H13	4.4083	4.1988	2.9533	1.0857	2.1493	3.4144	3.9241	3.4157	2.1634	5.3759	5.1633	3.0205		2.4727	4.2976	5.0098
H14	5.1900	5.6090	4.7265	2.1391	1.0853	2.1542	3.4018	3.8391	3.3866	5.9339	6.6846	5.1925	2.4727		2.4670	4.3021
H15	4.6240	5.5921	5.2741	3.4020	2.1564	1.0853	2.1366	3.3633	3.8769	4.9911	6.6190	6.1158	4.2976	2.4670		2.4788
H16	2.8514	4.1490	4.4520	3.9241	3.4197	2.1564	1.0857	2.1685	3.4505	2.8213	4.9843	5.5046	5.0098	4.3021	2.4788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.578	N1	C2	H11	120.327
N1	C8	C7	130.341	N1	C8	C9	107.194
C2	N1	C8	109.371	C2	N1	H10	125.264
C2	C3	C9	106.991	C2	C3	H12	125.984
C3	C2	H11	130.094	C3	C9	C4	134.465
C3	C9	C8	106.866	C4	C5	C6	121.161
C4	C5	H14	119.667	C4	C9	C8	118.669
C5	C4	C9	119.091	C5	C4	H13	120.599
C5	C6	C7	121.232	C5	C6	H15	119.384
C6	C5	H14	119.172	C6	C7	C8	117.382
C6	C7	H16	121.221	C7	C6	H15	119.384
C7	C8	C9	122.465	C8	N1	H10	125.365
C8	C7	H16	121.397	C9	C3	H12	127.025
C9	C4	H13	120.310

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.705
2	C	0.040
3	C	-0.233
4	C	-0.205
5	C	-0.165
6	C	-0.182
7	C	-0.162
8	C	0.296
9	C	0.067
10	H	0.343
11	H	0.170
12	H	0.153
13	H	0.148
14	H	0.144
15	H	0.146
16	H	0.145

	x	y	z	Total
	-0.890	2.007	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	17.595	-1.434	0.000
y	-1.434	14.254	0.000
z	0.000	0.000	4.405

<r²>	280.038
(<r²>)^1/2	16.734

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)