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	hartrees
Energy at 0K	-362.763105
Energy at 298.15K	-362.770427
HF Energy	-361.529378
Nuclear repulsion energy	399.570297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3515	73.17
2	A'	3285	3121	4.06
3	A'	3265	3103	0.92
4	A'	3224	3064	21.10
5	A'	3212	3052	28.90
6	A'	3199	3040	1.32
7	A'	3194	3035	3.84
8	A'	1681	1598	5.14
9	A'	1627	1546	2.24
10	A'	1563	1485	4.09
11	A'	1535	1459	8.90
12	A'	1523	1447	7.00
13	A'	1484	1410	6.65
14	A'	1443	1371	67.11
15	A'	1386	1317	8.87
16	A'	1323	1257	5.37
17	A'	1272	1209	10.98
18	A'	1237	1176	3.36
19	A'	1185	1126	1.27
20	A'	1155	1097	3.25
21	A'	1126	1070	16.11
22	A'	1092	1037	5.30
23	A'	1035	984	5.42
24	A'	909	864	5.97
25	A'	888	844	1.37
26	A'	772	734	2.18
27	A'	612	582	1.02
28	A'	548	521	0.06
29	A'	396	377	4.34
30	A"	836	794	0.39
31	A"	814	773	0.76
32	A"	775	736	0.87
33	A"	752	715	0.89
34	A"	700	666	123.55
35	A"	688	654	50.89
36	A"	589	560	1.18
37	A"	529	503	0.15
38	A"	385	366	13.26
39	A"	314	298	62.43
40	A"	276	262	4.92
41	A"	201	191	16.89
42	A"	152	144	0.83

Atom	x (Å)	y (Å)
N1	-1.084	1.567
C2	-2.245	0.820
C3	-1.936	-0.521
C4	0.415	-1.691
C5	1.778	-1.413
C6	2.254	-0.078
C7	1.377	1.001
C8	0.000	0.717
C9	-0.500	-0.616
H10	-1.040	2.573
H11	-3.212	1.309
H12	-2.643	-1.341
H13	0.058	-2.719
H14	2.494	-2.231
H15	3.327	0.105
H16	1.747	2.025

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3807	2.2554	3.5863	4.1322	3.7223	2.5254	1.3778	2.2602	1.0070	2.1428	3.2992	4.4356	5.2186	4.6469	2.8680
C2	1.3807		1.3766	3.6579	4.6015	4.5886	3.6268	2.2477	2.2603	2.1273	1.0831	2.1969	4.2223	5.6368	5.6175	4.1702
C3	2.2554	1.3766		2.6254	3.8193	4.2136	3.6460	2.2980	1.4391	3.2215	2.2314	1.0823	2.9670	4.7487	5.2994	4.4774
C4	3.5863	3.6579	2.6254		1.3910	2.4462	2.8590	2.4433	1.4112	4.5054	4.7065	3.0779	1.0885	2.1486	3.4208	3.9476
C5	4.1322	4.6015	3.8193	1.3910		1.4173	2.4478	2.7748	2.4132	4.8821	5.6840	4.4216	2.1596	1.0873	2.1686	3.4387
C6	3.7223	4.5886	4.2136	2.4462	1.4173		1.3915	2.3907	2.8063	4.2293	5.6394	5.0576	3.4348	2.1660	1.0876	2.1641
C7	2.5254	3.6268	3.6460	2.8590	2.4478	1.3915		1.4060	2.4777	2.8834	4.5988	4.6525	3.9474	3.4203	2.1458	1.0886
C8	1.3778	2.2477	2.2980	2.4433	2.7748	2.3907	1.4060		1.4239	2.1278	3.2657	3.3496	3.4365	3.8618	3.3824	2.1824
C9	2.2602	2.2603	1.4391	1.4112	2.4132	2.8063	2.4777	1.4239		3.2348	3.3258	2.2624	2.1754	3.4020	3.8937	3.4677
H10	1.0070	2.1273	3.2215	4.5054	4.8821	4.2293	2.8834	2.1278	3.2348		2.5122	4.2292	5.4049	5.9645	5.0162	2.8406
H11	2.1428	1.0831	2.2314	4.7065	5.6840	5.6394	4.5988	3.2657	3.3258	2.5122		2.7103	5.1880	6.7151	6.6481	5.0098
H12	3.2992	2.1969	1.0823	3.0779	4.4216	5.0576	4.6525	3.3496	2.2624	4.2292	2.7103		3.0322	5.2141	6.1421	5.5318
H13	4.4356	4.2223	2.9670	1.0885	2.1596	3.4348	3.9474	3.4365	2.1754	5.4049	5.1880	3.0322		2.4851	4.3196	5.0360
H14	5.2186	5.6368	4.7487	2.1486	1.0873	2.1660	3.4203	3.8618	3.4020	5.9645	6.7151	5.2141	2.4851		2.4797	4.3215
H15	4.6469	5.6175	5.2994	3.4208	2.1686	1.0876	2.1458	3.3824	3.8937	5.0162	6.6481	6.1421	4.3196	2.4797		2.4866
H16	2.8680	4.1702	4.4774	3.9476	3.4387	2.1641	1.0886	2.1824	3.4677	2.8406	5.0098	5.5318	5.0360	4.3215	2.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.769	N1	C2	H11	120.372
N1	C8	C7	130.235	N1	C8	C9	107.543
C2	N1	C8	109.142	C2	N1	H10	125.262
C2	C3	C9	106.772	C2	C3	H12	126.199
C3	C2	H11	129.859	C3	C9	C4	134.182
C3	C9	C8	106.775	C4	C5	C6	121.155
C4	C5	H14	119.714	C4	C9	C8	119.043
C5	C4	C9	118.897	C5	C4	H13	120.663
C5	C6	C7	121.257	C5	C6	H15	119.351
C6	C5	H14	119.131	C6	C7	C8	117.426
C6	C7	H16	121.038	C7	C6	H15	119.392
C7	C8	C9	122.222	C8	N1	H10	125.597
C8	C7	H16	121.537	C9	C3	H12	127.029
C9	C4	H13	120.439

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)