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	hartrees
Energy at 0K	-210.163618
Energy at 298.15K
HF Energy	-210.163618
Nuclear repulsion energy	160.043562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3564	3552	50.92
2	A₁	3189	3178	0.01
3	A₁	3168	3157	4.20
4	A₁	1446	1441	8.57
5	A₁	1365	1360	3.14
6	A₁	1133	1129	1.47
7	A₁	1060	1056	5.55
8	A₁	1002	998	31.12
9	A₁	877	874	0.19
10	A₂	853	850	0.00
11	A₂	660	658	0.00
12	A₂	612	609	0.00
13	B₁	806	803	2.13
14	B₁	705	703	156.09
15	B₁	623	621	0.07
16	B₁	472	470	63.25
17	B₂	3184	3173	3.29
18	B₂	3157	3146	2.81
19	B₂	1518	1513	1.00
20	B₂	1386	1381	6.43
21	B₂	1275	1270	0.54
22	B₂	1121	1118	1.20
23	B₂	1033	1029	26.19
24	B₂	857	854	1.17

Atom	y (Å)	z (Å)
N1	0.000	1.128
H2	0.000	2.138
C3	1.132	0.333
C4	-1.132	0.333
C5	0.715	-0.988
C6	-0.715	-0.988
H7	2.122	0.768
H8	-2.122	0.768
H9	1.363	-1.854
H10	-1.363	-1.854

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0106	1.3835	1.3835	2.2329	2.2329	2.1524	2.1524	3.2790	3.2790
H2	1.0106		2.1314	2.1314	3.2067	3.2067	2.5262	2.5262	4.2191	4.2191
C3	1.3835	2.1314		2.2643	1.3847	2.2701	1.0814	3.2832	2.1991	3.3180
C4	1.3835	2.1314	2.2643		2.2701	1.3847	3.2832	1.0814	3.3180	2.1991
C5	2.2329	3.2067	1.3847	2.2701		1.4292	2.2500	3.3359	1.0825	2.2513
C6	2.2329	3.2067	2.2701	1.3847	1.4292		3.3359	2.2500	2.2513	1.0825
H7	2.1524	2.5262	1.0814	3.2832	2.2500	3.3359		4.2441	2.7299	4.3615
H8	2.1524	2.5262	3.2832	1.0814	3.3359	2.2500	4.2441		4.3615	2.7299
H9	3.2790	4.2191	2.1991	3.3180	1.0825	2.2513	2.7299	4.3615		2.7262
H10	3.2790	4.2191	3.3180	2.1991	2.2513	1.0825	4.3615	2.7299	2.7262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.534	N1	C3	H7	121.177
N1	C4	C6	107.534	N1	C4	H8	121.177
H2	N1	C3	125.085	H2	N1	C4	125.085
C3	N1	C4	109.830	C3	C5	C6	107.551
C3	C5	H9	125.648	C4	C6	C5	107.551
C4	C6	H10	125.648	C5	C3	H7	131.289
C5	C6	H10	126.801	C6	C4	H8	131.289
C6	C5	H9	126.801

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: BLYP/aug-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	0.190
2	H	0.024
3	C	-0.630
4	C	-0.630
5	C	-0.307
6	C	-0.307
7	H	0.522
8	H	0.522
9	H	0.309
10	H	0.309

<r²>	86.878
(<r²>)^1/2	9.321

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)