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	hartrees
Energy at 0K	-209.995184
Energy at 298.15K
HF Energy	-209.995184
Nuclear repulsion energy	161.735333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3713	3568	68.64
2	A₁	3284	3155	0.08
3	A₁	3263	3135	2.57
4	A₁	1519	1460	7.97
5	A₁	1441	1385	3.15
6	A₁	1194	1148	3.03
7	A₁	1102	1059	7.84
8	A₁	1044	1003	28.40
9	A₁	902	867	0.19
10	A₂	891	856	0.00
11	A₂	703	676	0.00
12	A₂	635	610	0.00
13	B₁	846	813	1.08
14	B₁	739	710	147.39
15	B₁	650	625	0.00
16	B₁	501	481	69.49
17	B₂	3277	3149	2.62
18	B₂	3252	3125	2.38
19	B₂	1591	1529	3.15
20	B₂	1479	1421	4.99
21	B₂	1315	1263	1.77
22	B₂	1168	1122	3.55
23	B₂	1075	1033	25.69
24	B₂	878	844	1.36

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	2.104	0.764
H8	-2.104	0.764
H9	1.356	-1.839
H10	-1.356	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0025	1.3637	1.3637	2.2081	2.2081	2.1324	2.1324	3.2496	3.2496
H2	1.0025		2.1055	2.1055	3.1739	3.1739	2.5007	2.5007	4.1815	4.1815
C3	1.3637	2.1055		2.2336	1.3711	2.2459	1.0774	3.2493	2.1837	3.2905
C4	1.3637	2.1055	2.2336		2.2459	1.3711	3.2493	1.0774	3.2905	2.1837
C5	2.2081	3.1739	1.3711	2.2459		1.4166	2.2315	3.3075	1.0781	2.2372
C6	2.2081	3.1739	2.2459	1.3711	1.4166		3.3075	2.2315	2.2372	1.0781
H7	2.1324	2.5007	1.0774	3.2493	2.2315	3.3075		4.2071	2.7083	4.3297
H8	2.1324	2.5007	3.2493	1.0774	3.3075	2.2315	4.2071		4.3297	2.7083
H9	3.2496	4.1815	2.1837	3.2905	1.0781	2.2372	2.7083	4.3297		2.7126
H10	3.2496	4.1815	3.2905	2.1837	2.2372	1.0781	4.3297	2.7083	2.7126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.683	N1	C3	H7	121.308
N1	C4	C6	107.683	N1	C4	H8	121.308
H2	N1	C3	125.017	H2	N1	C4	125.017
C3	N1	C4	109.966	C3	C5	C6	107.334
C3	C5	H9	125.721	C4	C6	C5	107.334
C4	C6	H10	125.721	C5	C3	H7	131.009
C5	C6	H10	126.945	C6	C4	H8	131.009
C6	C5	H9	126.945

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.002
2	H	0.152
3	C	-0.142
4	C	-0.142
5	C	-0.169
6	C	-0.169
7	H	0.120
8	H	0.120
9	H	0.115
10	H	0.115

<r²>	84.849
(<r²>)^1/2	9.211

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)