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	hartrees
Energy at 0K	-357.558452
Energy at 298.15K	-357.566125
HF Energy	-357.020857
Nuclear repulsion energy	393.359729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3444	69.89
2	A'	3574	3177	6.91
3	A'	3548	3154	8.89
4	A'	3525	3133	1.09
5	A'	3517	3126	1.11
6	A'	3507	3118	2.46
7	A'	3502	3113	0.90
8	A'	1774	1577	7.58
9	A'	1722	1530	0.06
10	A'	1666	1481	5.22
11	A'	1635	1454	13.44
12	A'	1601	1424	24.98
13	A'	1566	1392	32.07
14	A'	1480	1315	4.75
15	A'	1406	1250	29.61
16	A'	1393	1238	7.37
17	A'	1345	1196	15.66
18	A'	1297	1153	2.78
19	A'	1244	1106	3.98
20	A'	1216	1081	5.62
21	A'	1168	1038	2.57
22	A'	1155	1027	1.27
23	A'	1082	962	0.45
24	A'	949	843	5.02
25	A'	940	835	0.11
26	A'	798	709	2.18
27	A'	641	569	0.24
28	A'	570	506	0.09
29	A'	413	367	1.66
30	A"	1062	944	0.00
31	A"	1027	913	0.59
32	A"	931	828	1.00
33	A"	919	817	0.18
34	A"	819	728	19.01
35	A"	801	712	8.91
36	A"	781	694	7.16
37	A"	642	570	5.68
38	A"	611	543	2.37
39	A"	451	401	0.43
40	A"	314	279	53.47
41	A"	235	209	5.02
42	A"	199	177	32.17

Atom	x (Å)	y (Å)
N1	-1.121	1.583
C2	-2.300	0.800
C3	-1.957	-0.545
C4	0.442	-1.708
C5	1.812	-1.416
C6	2.288	-0.058
C7	1.399	1.025
C8	0.000	0.724
C9	-0.499	-0.624
H10	-1.089	2.622
H11	-3.284	1.287
H12	-2.660	-1.384
H13	0.091	-2.752
H14	2.546	-2.236
H15	3.372	0.131
H16	1.759	2.065

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4154	2.2859	3.6426	4.1942	3.7827	2.5809	1.4116	2.2929	1.0403	2.1833	3.3425	4.5005	5.2939	4.7217	2.9199
C2	1.4154		1.3878	3.7157	4.6709	4.6672	3.7059	2.3012	2.2960	2.1883	1.0980	2.2137	4.2815	5.7182	5.7115	4.2515
C3	2.2859	1.3878		2.6658	3.8682	4.2725	3.7048	2.3325	1.4600	3.2841	2.2621	1.0949	3.0108	4.8099	5.3718	4.5407
C4	3.6426	3.7157	2.6658		1.4008	2.4757	2.8951	2.4720	1.4350	4.5928	4.7803	3.1187	1.1012	2.1693	3.4592	3.9956
C5	4.1942	4.6709	3.8682	1.4008		1.4388	2.4750	2.8042	2.4428	4.9721	5.7684	4.4720	2.1784	1.1005	2.1967	3.4806
C6	3.7827	4.6672	4.2725	2.4757	1.4388		1.4005	2.4178	2.8439	4.3110	5.7317	5.1224	3.4758	2.1932	1.1007	2.1872
C7	2.5809	3.7059	3.7048	2.8951	2.4750	1.4005		1.4309	2.5144	2.9568	4.6904	4.7200	3.9963	3.4562	2.1662	1.1005
C8	1.4116	2.3012	2.3325	2.4720	2.8042	2.4178	1.4309		1.4382	2.1882	3.3318	3.3944	3.4772	3.9044	3.4241	2.2114
C9	2.2929	2.2960	1.4600	1.4350	2.4428	2.8439	2.5144	1.4382		3.3000	3.3777	2.2905	2.2076	3.4451	3.9443	3.5114
H10	1.0403	2.1883	3.2841	4.5928	4.9721	4.3110	2.9568	2.1882	3.3000		2.5694	4.3038	5.5021	6.0674	5.1098	2.9021
H11	2.1833	1.0980	2.2621	4.7803	5.7684	5.7317	4.6904	3.3318	3.3777	2.5694		2.7434	5.2634	6.8116	6.7559	5.1026
H12	3.3425	2.2137	1.0949	3.1187	4.4720	5.1224	4.7200	3.3944	2.2905	4.3038	2.7434		3.0722	5.2750	6.2194	5.6056
H13	4.5005	4.2815	3.0108	1.1012	2.1784	3.4758	3.9963	3.4772	2.2076	5.5021	5.2634	3.0722		2.5083	4.3672	5.0968
H14	5.2939	5.7182	4.8099	2.1693	1.1005	2.1932	3.4562	3.9044	3.4451	6.0674	6.8116	5.2750	2.5083		2.5065	4.3717
H15	4.7217	5.7115	5.3718	3.4592	2.1967	1.1007	2.1662	3.4241	3.9443	5.1098	6.7559	6.2194	4.3672	2.5065		2.5183
H16	2.9199	4.2515	4.5407	3.9956	3.4806	2.1872	1.1005	2.2114	3.5114	2.9021	5.1026	5.6056	5.0968	4.3717	2.5183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.265	N1	C2	H11	120.080
N1	C8	C7	130.447	N1	C8	C9	107.137
C2	N1	C8	108.980	C2	N1	H10	125.335
C2	C3	C9	107.434	C2	C3	H12	125.745
C3	C2	H11	130.655	C3	C9	C4	134.102
C3	C9	C8	107.185	C4	C5	C6	121.339
C4	C5	H14	119.798	C4	C9	C8	118.714
C5	C4	C9	118.949	C5	C4	H13	120.600
C5	C6	C7	121.305	C5	C6	H15	119.168
C6	C5	H14	118.863	C6	C7	C8	117.278
C6	C7	H16	121.516	C7	C6	H15	119.527
C7	C8	C9	122.416	C8	N1	H10	125.686
C8	C7	H16	121.206	C9	C3	H12	126.822
C9	C4	H13	120.451

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₈H₇N (Indole)