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	hartrees
Energy at 0K	-363.058436
Energy at 298.15K	-363.066499
HF Energy	-361.598722
Nuclear repulsion energy	401.030337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3515	88.71
2	A'	3296	3136	1.22
3	A'	3277	3118	0.45
4	A'	3235	3078	12.27
5	A'	3223	3067	19.14
6	A'	3211	3055	1.05
7	A'	3205	3050	1.48
8	A'	1672	1591	4.25
9	A'	1619	1540	1.16
10	A'	1556	1480	4.40
11	A'	1524	1450	9.20
12	A'	1520	1446	1.73
13	A'	1473	1401	8.27
14	A'	1434	1364	60.74
15	A'	1380	1313	7.35
16	A'	1312	1249	10.08
17	A'	1265	1204	10.61
18	A'	1229	1169	2.02
19	A'	1173	1116	1.17
20	A'	1146	1090	1.64
21	A'	1117	1062	16.99
22	A'	1086	1033	4.33
23	A'	1032	982	5.57
24	A'	906	862	5.40
25	A'	888	845	1.36
26	A'	771	733	2.01
27	A'	610	580	0.96
28	A'	545	518	0.06
29	A'	395	376	4.11
30	A"	919	874	0.01
31	A"	903	859	0.68
32	A"	832	792	0.05
33	A"	830	790	3.50
34	A"	745	709	127.71
35	A"	732	696	5.72
36	A"	659	627	3.28
37	A"	612	582	7.76
38	A"	543	517	0.68
39	A"	417	396	10.84
40	A"	395	376	56.41
41	A"	238	227	0.14
42	A"	210	200	10.49

Atom	x (Å)	y (Å)
N1	-1.086	1.553
C2	-2.241	0.806
C3	-1.922	-0.529
C4	0.420	-1.681
C5	1.775	-1.397
C6	2.244	-0.068
C7	1.366	1.004
C8	0.000	0.714
C9	-0.496	-0.616
H10	-1.047	2.556
H11	-3.204	1.288
H12	-2.622	-1.346
H13	0.070	-2.705
H14	2.491	-2.207
H15	3.309	0.118
H16	1.728	2.024

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3756	2.2437	3.5677	4.1097	3.7040	2.5136	1.3729	2.2482	1.0037	2.1337	3.2809	4.4123	5.1900	4.6238	2.8536
C2	1.3756		1.3730	3.6423	4.5806	4.5696	3.6132	2.2432	2.2516	2.1190	1.0766	2.1854	4.2033	5.6100	5.5929	4.1521
C3	2.2437	1.3730		2.6094	3.7969	4.1911	3.6282	2.2887	1.4287	3.2071	2.2244	1.0761	2.9495	4.7208	5.2707	4.4542
C4	3.5677	3.6423	2.6094		1.3844	2.4350	2.8472	2.4312	1.4043	4.4837	4.6848	3.0607	1.0820	2.1369	3.4036	3.9292
C5	4.1097	4.5806	3.7969	1.3844		1.4094	2.4357	2.7577	2.4010	4.8567	5.6566	4.3976	2.1487	1.0812	2.1563	3.4214
C6	3.7040	4.5696	4.1911	2.4350	1.4094		1.3855	2.3762	2.7939	4.2089	5.6140	5.0315	3.4175	2.1531	1.0813	2.1547
C7	2.5136	3.6132	3.6282	2.8472	2.4357	1.3855		1.3970	2.4684	2.8691	4.5789	4.6299	3.9292	3.4024	2.1352	1.0820
C8	1.3729	2.2432	2.2887	2.4312	2.7577	2.3762	1.3970		1.4192	2.1190	3.2548	3.3347	3.4193	3.8386	3.3623	2.1686
C9	2.2482	2.2516	1.4287	1.4043	2.4010	2.7939	2.4684	1.4192		3.2197	3.3107	2.2486	2.1640	3.3839	3.8749	3.4518
H10	1.0037	2.1190	3.2071	4.4837	4.8567	4.2089	2.8691	2.1190	3.2197		2.5018	4.2082	5.3782	5.9331	4.9917	2.8253
H11	2.1337	1.0766	2.2244	4.6848	5.6566	5.6140	4.5789	3.2548	3.3107	2.5018		2.6978	5.1637	6.6819	6.6171	4.9862
H12	3.2809	2.1854	1.0761	3.0607	4.3976	5.0315	4.6299	3.3347	2.2486	4.2082	2.6978		3.0160	5.1855	6.1096	5.5031
H13	4.4123	4.2033	2.9495	1.0820	2.1487	3.4175	3.9292	3.4193	2.1640	5.3782	5.1637	3.0160		2.4717	4.2966	5.0112
H14	5.1900	5.6100	4.7208	2.1369	1.0812	2.1531	3.4024	3.8386	3.3839	5.9331	6.6819	5.1855	2.4717		2.4647	4.2992
H15	4.6238	5.5929	5.2707	3.4036	2.1563	1.0813	2.1352	3.3623	3.8749	4.9917	6.6171	6.1096	4.2966	2.4647		2.4764
H16	2.8536	4.1521	4.4542	3.9292	3.4214	2.1547	1.0820	2.1686	3.4518	2.8253	4.9862	5.5031	5.0112	4.2992	2.4764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.440	N1	C2	H11	120.462
N1	C8	C7	130.306	N1	C8	C9	107.249
C2	N1	C8	109.406	C2	N1	H10	125.168
C2	C3	C9	106.944	C2	C3	H12	125.900
C3	C2	H11	130.098	C3	C9	C4	134.165
C3	C9	C8	106.961	C4	C5	C6	121.283
C4	C5	H14	119.649	C4	C9	C8	118.874
C5	C4	C9	118.846	C5	C4	H13	120.701
C5	C6	C7	121.259	C5	C6	H15	119.355
C6	C5	H14	119.068	C6	C7	C8	117.293
C6	C7	H16	121.184	C7	C6	H15	119.385
C7	C8	C9	122.445	C8	N1	H10	125.425
C8	C7	H16	121.524	C9	C3	H12	127.156
C9	C4	H13	120.453

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₇N (Indole)