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	hartrees
Energy at 0K	-208.765618
Energy at 298.15K
HF Energy	-208.765618
Nuclear repulsion energy	160.371022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3652	3507	72.45
2	A₁	3328	3197	0.01
3	A₁	3302	3172	1.88
4	A₁	1499	1440	3.94
5	A₁	1425	1368	7.17
6	A₁	1179	1132	1.57
7	A₁	1119	1074	6.88
8	A₁	1046	1005	30.63
9	A₁	934	897	0.50
10	A₂	927	890	0.00
11	A₂	738	709	0.00
12	A₂	647	622	0.00
13	B₁	887	852	2.36
14	B₁	760	730	144.54
15	B₁	656	630	0.86
16	B₁	620	595	149.06
17	B₂	3318	3187	1.81
18	B₂	3291	3161	1.96
19	B₂	1588	1525	11.66
20	B₂	1456	1398	8.74
21	B₂	1336	1283	0.17
22	B₂	1188	1141	2.39
23	B₂	1081	1038	29.60
24	B₂	917	881	0.79

Atom	y (Å)	z (Å)
N1	0.000	1.127
H2	0.000	2.137
C3	1.130	0.331
C4	-1.130	0.331
C5	0.715	-0.984
C6	-0.715	-0.984
H7	2.121	0.753
H8	-2.121	0.753
H9	1.356	-1.850
H10	-1.356	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0098	1.3825	1.3825	2.2288	2.2288	2.1539	2.1539	3.2717	3.2717
H2	1.0098		2.1304	2.1304	3.2017	3.2017	2.5327	2.5327	4.2116	4.2116
C3	1.3825	2.1304		2.2607	1.3792	2.2657	1.0769	3.2788	2.1933	3.3075
C4	1.3825	2.1304	2.2607		2.2657	1.3792	3.2788	1.0769	3.3075	2.1933
C5	2.2288	3.2017	1.3792	2.2657		1.4293	2.2351	3.3255	1.0779	2.2443
C6	2.2288	3.2017	2.2657	1.3792	1.4293		3.3255	2.2351	2.2443	1.0779
H7	2.1539	2.5327	1.0769	3.2788	2.2351	3.3255		4.2424	2.7138	4.3436
H8	2.1539	2.5327	3.2788	1.0769	3.3255	2.2351	4.2424		4.3436	2.7138
H9	3.2717	4.2116	2.1933	3.3075	1.0779	2.2443	2.7138	4.3436		2.7112
H10	3.2717	4.2116	3.3075	2.1933	2.2443	1.0779	4.3436	2.7138	2.7112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.611	N1	C3	H7	121.781
N1	C4	C6	107.611	N1	C4	H8	121.781
H2	N1	C3	125.154	H2	N1	C4	125.154
C3	N1	C4	109.692	C3	C5	C6	107.543
C3	C5	H9	125.970	C4	C6	C5	107.543
C4	C6	H10	125.970	C5	C3	H7	130.608
C5	C6	H10	126.487	C6	C4	H8	130.608
C6	C5	H9	126.487

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBE1PBE/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	-0.734
2	H	0.345
3	C	0.046
4	C	0.046
5	C	-0.289
6	C	-0.289
7	H	0.232
8	H	0.232
9	H	0.206
10	H	0.206

<r²>	85.723
(<r²>)^1/2	9.259

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)