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	hartrees
Energy at 0K	-208.746361
Energy at 298.15K
HF Energy	-208.746361
Nuclear repulsion energy	159.068191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3525	3493	51.49
2	A₁	3236	3206	0.06
3	A₁	3210	3181	2.87
4	A₁	1441	1428	2.57
5	A₁	1370	1358	6.33
6	A₁	1137	1126	1.12
7	A₁	1086	1076	4.16
8	A₁	1012	1003	28.24
9	A₁	901	893	0.20
10	A₂	860	852	0.00
11	A₂	674	668	0.00
12	A₂	622	616	0.00
13	B₁	816	809	3.63
14	B₁	712	705	149.33
15	B₁	631	626	0.30
16	B₁	559	554	114.60
17	B₂	3225	3196	3.02
18	B₂	3200	3170	1.83
19	B₂	1526	1512	9.70
20	B₂	1396	1384	7.60
21	B₂	1286	1275	0.12
22	B₂	1148	1137	1.95
23	B₂	1042	1033	28.98
24	B₂	883	875	0.51

Atom	y (Å)	z (Å)
N1	0.000	1.136
H2	0.000	2.156
C3	1.141	0.334
C4	-1.141	0.334
C5	0.719	-0.992
C6	-0.719	-0.992
H7	2.138	0.760
H8	-2.138	0.760
H9	1.364	-1.865
H10	-1.364	-1.865

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0193	1.3946	1.3946	2.2466	2.2466	2.1710	2.1710	3.2971	3.2971
H2	1.0193		2.1493	2.1493	3.2288	3.2288	2.5531	2.5531	4.2461	4.2461
C3	1.3946	2.1493		2.2814	1.3918	2.2839	1.0848	3.3065	2.2108	3.3334
C4	1.3946	2.1493	2.2814		2.2839	1.3918	3.3065	1.0848	3.3334	2.2108
C5	2.2466	3.2288	1.3918	2.2839		1.4374	2.2554	3.3517	1.0858	2.2585
C6	2.2466	3.2288	2.2839	1.3918	1.4374		3.3517	2.2554	2.2585	1.0858
H7	2.1710	2.5531	1.0848	3.3065	2.2554	3.3517		4.2764	2.7375	4.3774
H8	2.1710	2.5531	3.3065	1.0848	3.3517	2.2554	4.2764		4.3774	2.7375
H9	3.2971	4.2461	2.2108	3.3334	1.0858	2.2585	2.7375	4.3774		2.7283
H10	3.2971	4.2461	3.3334	2.2108	2.2585	1.0858	4.3774	2.7375	2.7283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.468	N1	C3	H7	121.737
N1	C4	C6	107.468	N1	C4	H8	121.737
H2	N1	C3	125.119	H2	N1	C4	125.119
C3	N1	C4	109.763	C3	C5	C6	107.650
C3	C5	H9	125.877	C4	C6	C5	107.650
C4	C6	H10	125.877	C5	C3	H7	130.794
C5	C6	H10	126.472	C6	C4	H8	130.794
C6	C5	H9	126.472

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.664
2	H	0.324
3	C	0.039
4	C	0.039
5	C	-0.254
6	C	-0.254
7	H	0.206
8	H	0.206
9	H	0.179
10	H	0.179

<r²>	86.867
(<r²>)^1/2	9.320

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)