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	hartrees
Energy at 0K	-361.511816
Energy at 298.15K	-361.520519
HF Energy	-361.511816
Nuclear repulsion energy	402.143811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3566	94.19
2	A'	3418	3112	4.24
3	A'	3394	3091	1.53
4	A'	3357	3057	20.23
5	A'	3345	3046	32.78
6	A'	3332	3034	3.59
7	A'	3324	3027	1.03
8	A'	1800	1639	4.80
9	A'	1762	1605	0.73
10	A'	1683	1533	20.07
11	A'	1639	1493	5.25
12	A'	1598	1456	33.09
13	A'	1556	1417	31.67
14	A'	1485	1352	5.00
15	A'	1382	1259	0.00
16	A'	1380	1256	47.47
17	A'	1352	1231	10.80
18	A'	1301	1185	4.22
19	A'	1227	1117	1.97
20	A'	1210	1102	4.71
21	A'	1173	1068	26.68
22	A'	1162	1059	20.13
23	A'	1097	999	5.21
24	A'	971	884	8.00
25	A'	939	855	0.56
26	A'	819	746	5.55
27	A'	658	599	1.55
28	A'	583	531	0.19
29	A'	427	388	5.06
30	A"	1073	977	0.01
31	A"	1048	954	2.27
32	A"	986	897	0.00
33	A"	944	860	0.64
34	A"	854	778	39.89
35	A"	823	750	99.04
36	A"	801	729	25.21
37	A"	660	601	6.21
38	A"	625	569	0.84
39	A"	470	428	7.29
40	A"	377	343	75.01
41	A"	263	239	0.07
42	A"	230	210	18.46

Atom	x (Å)	y (Å)
N1	-1.083	1.553
C2	-2.235	0.804
C3	-1.930	-0.515
C4	0.420	-1.674
C5	1.771	-1.401
C6	2.240	-0.074
C7	1.368	0.993
C8	0.000	0.708
C9	-0.489	-0.607
H10	-1.044	2.545
H11	-3.198	1.283
H12	-2.636	-1.327
H13	0.067	-2.695
H14	2.484	-2.213
H15	3.305	0.111
H16	1.732	2.011

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3743	2.2346	3.5594	4.1075	3.6995	2.5135	1.3731	2.2397	0.9927	2.1327	3.2718	4.4007	5.1869	4.6185	2.8520
C2	1.3743		1.3535	3.6319	4.5732	4.5604	3.6079	2.2372	2.2451	2.1092	1.0759	2.1683	4.1886	5.6013	5.5831	4.1468
C3	2.2346	1.3535		2.6209	3.8063	4.1937	3.6266	2.2853	1.4447	3.1853	2.2002	1.0757	2.9571	4.7301	5.2724	4.4489
C4	3.5594	3.6319	2.6209		1.3780	2.4229	2.8303	2.4188	1.4017	4.4654	4.6732	3.0755	1.0807	2.1332	3.3917	3.9110
C5	4.1075	4.5732	3.8063	1.3780		1.4078	2.4284	2.7546	2.3954	4.8474	5.6484	4.4074	2.1395	1.0804	2.1536	3.4123
C6	3.6995	4.5604	4.1937	2.4229	1.4078		1.3783	2.3726	2.7801	4.2003	5.6052	5.0341	3.4047	2.1529	1.0807	2.1456
C7	2.5135	3.6079	3.6266	2.8303	2.4284	1.3783		1.3971	2.4507	2.8678	4.5753	4.6272	3.9110	3.3951	2.1287	1.0807
C8	1.3731	2.2372	2.2853	2.4188	2.7546	2.3726	1.3971		1.4028	2.1125	3.2497	3.3300	3.4041	3.8348	3.3584	2.1672
C9	2.2397	2.2451	1.4447	1.4017	2.3954	2.7801	2.4507	1.4028		3.2000	3.3038	2.2646	2.1611	3.3791	3.8606	3.4326
H10	0.9927	2.1092	3.1853	4.4654	4.8474	4.2003	2.8678	2.1125	3.2000		2.4964	4.1861	5.3564	5.9233	4.9838	2.8272
H11	2.1327	1.0759	2.2002	4.6732	5.6484	5.6052	4.5753	3.2497	3.3038	2.4964		2.6703	5.1470	6.6721	6.6080	4.9840
H12	3.2718	2.1683	1.0757	3.0755	4.4074	5.0341	4.6272	3.3300	2.2646	4.1861	2.6703		3.0293	5.1960	6.1119	5.4971
H13	4.4007	4.1886	2.9571	1.0807	2.1395	3.4047	3.9110	3.4041	2.1611	5.3564	5.1470	3.0293		2.4647	4.2842	4.9917
H14	5.1869	5.6013	4.7301	2.1332	1.0804	2.1529	3.3951	3.8348	3.3791	5.9233	6.6721	5.1960	2.4647		2.4642	4.2901
H15	4.6185	5.5831	5.2724	3.3917	2.1536	1.0807	2.1287	3.3584	3.8606	4.9838	6.6080	6.1119	4.2842	2.4642		2.4664
H16	2.8520	4.1468	4.4489	3.9110	3.4123	2.1456	1.0807	2.1672	3.4326	2.8272	4.9840	5.4971	4.9917	4.2901	2.4664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.004	N1	C2	H11	120.529
N1	C8	C7	130.279	N1	C8	C9	107.567
C2	N1	C8	109.034	C2	N1	H10	125.245
C2	C3	C9	106.657	C2	C3	H12	126.026
C3	C2	H11	129.467	C3	C9	C4	134.072
C3	C9	C8	106.738	C4	C5	C6	120.850
C4	C5	H14	119.905	C4	C9	C8	119.190
C5	C4	C9	119.027	C5	C4	H13	120.473
C5	C6	C7	121.289	C5	C6	H15	119.283
C6	C5	H14	119.245	C6	C7	C8	117.490
C6	C7	H16	121.031	C7	C6	H15	119.428
C7	C8	C9	122.154	C8	N1	H10	125.722
C8	C7	H16	121.479	C9	C3	H12	127.317
C9	C4	H13	120.500

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/aug-cc-pVDZ

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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Number	Element	Mulliken
1	N	-0.685
2	C	0.692
3	C	0.586
4	C	1.134
5	C	0.547
6	C	0.325
7	C	0.924
8	C	-0.714
9	C	0.085
10	H	-0.153
11	H	-0.331
12	H	-0.427
13	H	-0.480
14	H	-0.489
15	H	-0.475
16	H	-0.541

	x	y	z	Total
	-0.839	1.863	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	18.762	-1.494	0.000
y	-1.494	15.713	0.000
z	0.000	0.000	8.820

<r²>	280.970
(<r²>)^1/2	16.762

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)