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	hartrees
Energy at 0K	-363.192359
Energy at 298.15K	-363.200753
HF Energy	-361.588423
Nuclear repulsion energy	402.801294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3516	86.35
2	A'	3306	3139	1.52
3	A'	3285	3119	0.34
4	A'	3248	3084	12.39
5	A'	3234	3070	21.37
6	A'	3221	3058	1.66
7	A'	3209	3047	0.34
8	A'	1693	1607	4.03
9	A'	1633	1550	1.40
10	A'	1571	1491	3.81
11	A'	1537	1459	9.74
12	A'	1532	1455	1.63
13	A'	1483	1408	9.01
14	A'	1447	1374	59.51
15	A'	1390	1320	8.59
16	A'	1325	1258	7.83
17	A'	1276	1211	11.04
18	A'	1244	1181	1.10
19	A'	1188	1127	1.21
20	A'	1157	1098	1.04
21	A'	1127	1070	16.90
22	A'	1096	1041	4.77
23	A'	1041	989	5.21
24	A'	914	868	5.14
25	A'	899	853	1.27
26	A'	778	739	2.01
27	A'	615	584	0.93
28	A'	551	523	0.05
29	A'	402	381	4.13
30	A"	976	926	0.40
31	A"	948	900	2.44
32	A"	882	837	3.81
33	A"	865	821	4.09
34	A"	796	755	9.73
35	A"	773	734	82.64
36	A"	744	706	28.95
37	A"	631	599	9.41
38	A"	594	563	0.31
39	A"	456	433	35.84
40	A"	435	413	32.09
41	A"	250	237	0.30
42	A"	223	212	9.82

Atom	x (Å)	y (Å)
N1	-1.081	1.547
C2	-2.233	0.804
C3	-1.912	-0.528
C4	0.417	-1.673
C5	1.767	-1.392
C6	2.236	-0.069
C7	1.360	0.999
C8	0.000	0.712
C9	-0.494	-0.613
H10	-1.041	2.549
H11	-3.193	1.281
H12	-2.613	-1.339
H13	0.067	-2.692
H14	2.479	-2.200
H15	3.296	0.117
H16	1.722	2.014

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3706	2.2351	3.5517	4.0931	3.6896	2.5025	1.3662	2.2385	1.0022	2.1282	3.2676	4.3923	5.1687	4.6051	2.8418
C2	1.3706		1.3697	3.6268	4.5627	4.5525	3.5983	2.2344	2.2425	2.1130	1.0726	2.1763	4.1845	5.5874	5.5711	4.1356
C3	2.2351	1.3697		2.5948	3.7787	4.1725	3.6106	2.2786	1.4201	3.1973	2.2171	1.0723	2.9326	4.6982	5.2473	4.4344
C4	3.5517	3.6268	2.5948		1.3790	2.4250	2.8335	2.4214	1.3978	4.4663	4.6647	3.0480	1.0774	2.1284	3.3900	3.9111
C5	4.0931	4.5627	3.7787	1.3790		1.4039	2.4254	2.7479	2.3916	4.8389	5.6346	4.3800	2.1398	1.0766	2.1481	3.4064
C6	3.6896	4.5525	4.1725	2.4250	1.4039		1.3805	2.3681	2.7833	4.1937	5.5938	5.0120	3.4034	2.1446	1.0765	2.1451
C7	2.5025	3.5983	3.6106	2.8335	2.4254	1.3805		1.3902	2.4569	2.8581	4.5620	4.6100	3.9109	3.3884	2.1272	1.0775
C8	1.3662	2.2344	2.2786	2.4214	2.7479	2.3681	1.3902		1.4141	2.1109	3.2432	3.3219	3.4051	3.8242	3.3494	2.1586
C9	2.2385	2.2425	1.4201	1.3978	2.3916	2.7833	2.4569	1.4141		3.2084	3.2973	2.2398	2.1538	3.3701	3.8596	3.4366
H10	1.0022	2.1130	3.1973	4.4663	4.8389	4.1937	2.8581	2.1109	3.2084		2.4972	4.1935	5.3567	5.9107	4.9723	2.8142
H11	2.1282	1.0726	2.2171	4.6647	5.6346	5.5938	4.5620	3.2432	3.2973	2.4972		2.6842	5.1399	6.6550	6.5926	4.9691
H12	3.2676	2.1763	1.0723	3.0480	4.3800	5.0120	4.6100	3.3219	2.2398	4.1935	2.6842		3.0022	5.1641	6.0854	5.4802
H13	4.3923	4.1845	2.9326	1.0774	2.1398	3.4034	3.9109	3.4051	2.1538	5.3567	5.1399	3.0022		2.4616	4.2794	4.9885
H14	5.1687	5.5874	4.6982	2.1284	1.0766	2.1446	3.3884	3.8242	3.3701	5.9107	6.6550	5.1641	2.4616		2.4560	4.2810
H15	4.6051	5.5711	5.2473	3.3900	2.1481	1.0765	2.1272	3.3494	3.8596	4.9723	6.5926	6.0854	4.2794	2.4560		2.4652
H16	2.8418	4.1356	4.4344	3.9111	3.4064	2.1451	1.0775	2.1586	3.4366	2.8142	4.9691	5.4802	4.9885	4.2810	2.4652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.306	N1	C2	H11	120.680
N1	C8	C7	130.426	N1	C8	C9	107.229
C2	N1	C8	109.463	C2	N1	H10	125.163
C2	C3	C9	106.981	C2	C3	H12	125.611
C3	C2	H11	130.015	C3	C9	C4	134.096
C3	C9	C8	107.021	C4	C5	C6	121.248
C4	C5	H14	119.665	C4	C9	C8	118.883
C5	C4	C9	118.919	C5	C4	H13	120.682
C5	C6	C7	121.161	C5	C6	H15	119.419
C6	C5	H14	119.088	C6	C7	C8	117.445
C6	C7	H16	121.052	C7	C6	H15	119.420
C7	C8	C9	122.344	C8	N1	H10	125.374
C8	C7	H16	121.503	C9	C3	H12	127.408
C9	C4	H13	120.399

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2=FULL/cc-pVTZ

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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All results from a given calculation for C8H7N (Indole)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)