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	hartrees
Energy at 0K	-209.739232
Energy at 298.15K
HF Energy	-208.882076
Nuclear repulsion energy	161.395010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3748	3535	82.16
2	A₁	3302	3114	0.09
3	A₁	3281	3094	1.71
4	A₁	1537	1449	13.79
5	A₁	1446	1364	4.64
6	A₁	1191	1123	3.49
7	A₁	1108	1045	13.01
8	A₁	1050	991	26.64
9	A₁	907	856	0.35
10	A₂	898	847	0.00
11	A₂	723	682	0.00
12	A₂	628	593	0.00
13	B₁	868	818	0.25
14	B₁	751	708	158.58
15	B₁	647	610	0.10
16	B₁	476	449	77.04
17	B₂	3295	3107	2.19
18	B₂	3270	3084	2.10
19	B₂	1607	1516	1.33
20	B₂	1497	1412	11.76
21	B₂	1338	1262	1.07
22	B₂	1180	1113	1.76
23	B₂	1087	1025	19.30
24	B₂	878	828	1.56

Atom	y (Å)	z (Å)
N1	0.000	1.117
H2	0.000	2.119
C3	1.120	0.331
C4	-1.120	0.331
C5	0.712	-0.980
C6	-0.712	-0.980
H7	2.105	0.764
H8	-2.105	0.764
H9	1.360	-1.839
H10	-1.360	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0016	1.3681	1.3681	2.2143	2.2143	2.1341	2.1341	3.2544	3.2544
H2	1.0016		2.1094	2.1094	3.1790	3.1790	2.5030	2.5030	4.1852	4.1852
C3	1.3681	2.1094		2.2392	1.3722	2.2522	1.0762	3.2533	2.1835	3.2954
C4	1.3681	2.1094	2.2392		2.2522	1.3722	3.2533	1.0762	3.2954	2.1835
C5	2.2143	3.1790	1.3722	2.2522		1.4244	2.2313	3.3128	1.0767	2.2438
C6	2.2143	3.1790	2.2522	1.3722	1.4244		3.3128	2.2313	2.2438	1.0767
H7	2.1341	2.5030	1.0762	3.2533	2.2313	3.3128		4.2094	2.7077	4.3340
H8	2.1341	2.5030	3.2533	1.0762	3.3128	2.2313	4.2094		4.3340	2.7077
H9	3.2544	4.1852	2.1835	3.2954	1.0767	2.2438	2.7077	4.3340		2.7206
H10	3.2544	4.1852	3.2954	2.1835	2.2438	1.0767	4.3340	2.7077	2.7206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.809	N1	C3	H7	121.187
N1	C4	C6	107.809	N1	C4	H8	121.187
H2	N1	C3	125.079	H2	N1	C4	125.079
C3	N1	C4	109.843	C3	C5	C6	107.270
C3	C5	H9	125.725	C4	C6	C5	107.270
C4	C6	H10	125.725	C5	C3	H7	131.004
C5	C6	H10	127.005	C6	C4	H8	131.004
C6	C5	H9	127.005

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/6-311+G(3df,2p)

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 C4H5N (Pyrrole)

using model chemistry: CCD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)