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	hartrees
Energy at 0K	-34.429567
Energy at 298.15K	-34.436062
HF Energy	-34.429567
Nuclear repulsion energy	83.044368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3951	3562	81.17
2	A₁	3484	3140	0.75
3	A₁	3453	3112	13.69
4	A₁	1627	1467	20.65
5	A₁	1545	1393	3.53
6	A₁	1243	1120	0.92
7	A₁	1164	1049	16.25
8	A₁	1109	1000	56.21
9	A₁	964	869	0.93
10	A₂	1053	949	0.00
11	A₂	863	778	0.00
12	A₂	674	607	0.00
13	B₁	1015	915	1.54
14	B₁	860	775	205.16
15	B₁	681	614	80.38
16	B₁	660	595	117.64
17	B₂	3472	3130	27.42
18	B₂	3436	3098	3.45
19	B₂	1717	1547	8.58
20	B₂	1569	1414	13.79
21	B₂	1425	1285	0.38
22	B₂	1266	1142	0.66
23	B₂	1156	1042	30.66
24	B₂	948	855	2.79

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.116
C3	1.131	0.321
C4	-1.131	0.321
C5	0.723	-1.005
C6	-0.723	-1.005
H7	2.117	0.743
H8	-2.117	0.743
H9	1.366	-1.863
H10	-1.366	-1.863

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9957	1.3849	1.3849	2.2446	2.2446	2.1504	2.1504	3.2807	3.2807
H2	0.9957		2.1214	2.1214	3.2034	3.2034	2.5231	2.5231	4.2065	4.2065
C3	1.3849	2.1214		2.2626	1.3875	2.2798	1.0723	3.2757	2.1966	3.3175
C4	1.3849	2.1214	2.2626		2.2798	1.3875	3.2757	1.0723	3.3175	2.1966
C5	2.2446	3.2034	1.3875	2.2798		1.4463	2.2358	3.3351	1.0720	2.2583
C6	2.2446	3.2034	2.2798	1.3875	1.4463		3.3351	2.2358	2.2583	1.0720
H7	2.1504	2.5231	1.0723	3.2757	2.2358	3.3351		4.2342	2.7121	4.3499
H8	2.1504	2.5231	3.2757	1.0723	3.3351	2.2358	4.2342		4.3499	2.7121
H9	3.2807	4.2065	2.1966	3.3175	1.0720	2.2583	2.7121	4.3499		2.7317
H10	3.2807	4.2065	3.3175	2.1966	2.2583	1.0720	4.3499	2.7121	2.7317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.120	N1	C3	H7	121.599
N1	C4	C6	108.120	N1	C4	H8	121.599
H2	N1	C3	125.227	H2	N1	C4	125.227
C3	N1	C4	109.545	C3	C5	C6	107.107
C3	C5	H9	126.056	C4	C6	C5	107.107
C4	C6	H10	126.056	C5	C3	H7	130.281
C5	C6	H10	126.837	C6	C4	H8	130.281
C6	C5	H9	126.837

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/CEP-31G

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	-0.232
2	H	0.373
3	C	-0.403
4	C	-0.403
5	C	-0.193
6	C	-0.193
7	H	0.242
8	H	0.242
9	H	0.284
10	H	0.284

<r²>	72.608
(<r²>)^1/2	8.521

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)