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	hartrees
Energy at 0K	-210.002396
Energy at 298.15K
HF Energy	-210.002396
Nuclear repulsion energy	161.735378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3716	3716	71.33
2	A₁	3287	3287	0.02
3	A₁	3266	3266	2.19
4	A₁	1519	1519	8.78
5	A₁	1441	1441	3.09
6	A₁	1194	1194	3.05
7	A₁	1102	1102	8.11
8	A₁	1044	1044	28.90
9	A₁	902	902	0.22
10	A₂	892	892	0.00
11	A₂	705	705	0.00
12	A₂	634	634	0.00
13	B₁	849	849	0.63
14	B₁	740	740	155.96
15	B₁	650	650	0.00
16	B₁	505	505	69.78
17	B₂	3281	3281	1.90
18	B₂	3255	3255	2.30
19	B₂	1591	1591	2.71
20	B₂	1479	1479	5.20
21	B₂	1315	1315	1.79
22	B₂	1168	1168	3.65
23	B₂	1075	1075	26.25
24	B₂	879	879	1.48

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.116
C3	1.117	0.331
C4	-1.117	0.331
C5	0.708	-0.978
C6	-0.708	-0.978
H7	2.103	0.764
H8	-2.103	0.764
H9	1.356	-1.839
H10	-1.356	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0024	1.3635	1.3635	2.2081	2.2081	2.1323	2.1323	3.2497	3.2497
H2	1.0024		2.1053	2.1053	3.1738	3.1738	2.5005	2.5005	4.1815	4.1815
C3	1.3635	2.1053		2.2334	1.3713	2.2460	1.0774	3.2491	2.1839	3.2907
C4	1.3635	2.1053	2.2334		2.2460	1.3713	3.2491	1.0774	3.2907	2.1839
C5	2.2081	3.1738	1.3713	2.2460		1.4167	2.2316	3.3076	1.0782	2.2374
C6	2.2081	3.1738	2.2460	1.3713	1.4167		3.3076	2.2316	2.2374	1.0782
H7	2.1323	2.5005	1.0774	3.2491	2.2316	3.3076		4.2069	2.7084	4.3300
H8	2.1323	2.5005	3.2491	1.0774	3.3076	2.2316	4.2069		4.3300	2.7084
H9	3.2497	4.1815	2.1839	3.2907	1.0782	2.2374	2.7084	4.3300		2.7129
H10	3.2497	4.1815	3.2907	2.1839	2.2374	1.0782	4.3300	2.7084	2.7129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.689	N1	C3	H7	121.312
N1	C4	C6	107.689	N1	C4	H8	121.312
H2	N1	C3	125.013	H2	N1	C4	125.013
C3	N1	C4	109.974	C3	C5	C6	107.325
C3	C5	H9	125.726	C4	C6	C5	107.325
C4	C6	H10	125.726	C5	C3	H7	130.999
C5	C6	H10	126.950	C6	C4	H8	130.999
C6	C5	H9	126.950

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	N	-0.128
2	H	0.180
3	C	-0.099
4	C	-0.099
5	C	-0.173
6	C	-0.173
7	H	0.128
8	H	0.128
9	H	0.118
10	H	0.118

<r²>	84.936
(<r²>)^1/2	9.216

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)