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	hartrees
Energy at 0K	-208.961488
Energy at 298.15K	-208.967764
HF Energy	-208.961488
Nuclear repulsion energy	160.435117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3657	3491	72.59
2	A₁	3331	3180	0.02
3	A₁	3305	3155	2.18
4	A₁	1501	1433	3.77
5	A₁	1425	1361	7.36
6	A₁	1180	1126	1.36
7	A₁	1119	1068	7.14
8	A₁	1048	1000	30.95
9	A₁	936	893	0.54
10	A₂	930	888	0.00
11	A₂	740	707	0.00
12	A₂	648	619	0.00
13	B₁	890	850	2.34
14	B₁	763	728	144.13
15	B₁	657	627	1.25
16	B₁	620	592	148.38
17	B₂	3321	3170	2.16
18	B₂	3294	3144	2.05
19	B₂	1590	1518	11.76
20	B₂	1457	1391	8.74
21	B₂	1340	1279	0.11
22	B₂	1190	1136	2.08
23	B₂	1082	1033	29.56
24	B₂	919	877	0.80

Atom	y (Å)	z (Å)
N1	0.000	1.127
H2	0.000	2.136
C3	1.130	0.331
C4	-1.130	0.331
C5	0.714	-0.984
C6	-0.714	-0.984
H7	2.120	0.752
H8	-2.120	0.752
H9	1.355	-1.849
H10	-1.355	-1.849

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0089	1.3823	1.3823	2.2286	2.2286	2.1528	2.1528	3.2705	3.2705
H2	1.0089		2.1297	2.1297	3.2006	3.2006	2.5318	2.5318	4.2096	4.2096
C3	1.3823	2.1297		2.2597	1.3786	2.2648	1.0758	3.2769	2.1919	3.3056
C4	1.3823	2.1297	2.2597		2.2648	1.3786	3.2769	1.0758	3.3056	2.1919
C5	2.2286	3.2006	1.3786	2.2648		1.4287	2.2333	3.3234	1.0769	2.2429
C6	2.2286	3.2006	2.2648	1.3786	1.4287		3.3234	2.2333	2.2429	1.0769
H7	2.1528	2.5318	1.0758	3.2769	2.2333	3.3234		4.2397	2.7115	4.3405
H8	2.1528	2.5318	3.2769	1.0758	3.3234	2.2333	4.2397		4.3405	2.7115
H9	3.2705	4.2096	2.1919	3.3056	1.0769	2.2429	2.7115	4.3405		2.7095
H10	3.2705	4.2096	3.3056	2.1919	2.2429	1.0769	4.3405	2.7115	2.7095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.640	N1	C3	H7	121.782
N1	C4	C6	107.640	N1	C4	H8	121.782
H2	N1	C3	125.180	H2	N1	C4	125.180
C3	N1	C4	109.641	C3	C5	C6	107.540
C3	C5	H9	125.970	C4	C6	C5	107.540
C4	C6	H10	125.970	C5	C3	H7	130.578
C5	C6	H10	126.490	C6	C4	H8	130.578
C6	C5	H9	126.490

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: mPW1PW91/3-21G

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	-0.733
2	H	0.343
3	C	0.046
4	C	0.046
5	C	-0.288
6	C	-0.288
7	H	0.231
8	H	0.231
9	H	0.205
10	H	0.205

<r²>	85.633
(<r²>)^1/2	9.254

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)