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	hartrees
Energy at 0K	-210.080762
Energy at 298.15K
HF Energy	-210.080762
Nuclear repulsion energy	161.258860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3725	3540	77.07
2	A₁	3303	3140	1.17
3	A₁	3273	3111	1.26
4	A₁	1539	1463	11.82
5	A₁	1461	1388	4.71
6	A₁	1203	1143	4.62
7	A₁	1108	1053	9.86
8	A₁	1052	1000	24.48
9	A₁	900	855	0.31
10	A₂	913	867	0.00
11	A₂	707	672	0.00
12	A₂	634	603	0.00
13	B₁	858	815	5.68
14	B₁	750	713	115.52
15	B₁	649	617	0.32
16	B₁	498	473	92.30
17	B₂	3291	3128	5.29
18	B₂	3269	3107	0.06
19	B₂	1620	1540	5.00
20	B₂	1500	1425	9.09
21	B₂	1316	1251	2.57
22	B₂	1171	1113	3.57
23	B₂	1086	1032	21.46
24	B₂	875	832	1.47

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.124
C3	1.121	0.331
C4	-1.121	0.331
C5	0.711	-0.980
C6	-0.711	-0.980
H7	2.108	0.766
H8	-2.108	0.766
H9	1.360	-1.843
H10	-1.360	-1.843

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0057	1.3694	1.3694	2.2152	2.2152	2.1372	2.1372	3.2585	3.2585
H2	1.0057		2.1142	2.1142	3.1842	3.1842	2.5074	2.5074	4.1935	4.1935
C3	1.3694	2.1142		2.2411	1.3734	2.2524	1.0790	3.2577	2.1872	3.2983
C4	1.3694	2.1142	2.2411		2.2524	1.3734	3.2577	1.0790	3.2983	2.1872
C5	2.2152	3.1842	1.3734	2.2524		1.4221	2.2361	3.3160	1.0798	2.2435
C6	2.2152	3.1842	2.2524	1.3734	1.4221		3.3160	2.2361	2.2435	1.0798
H7	2.1372	2.5074	1.0790	3.2577	2.2361	3.3160		4.2160	2.7144	4.3397
H8	2.1372	2.5074	3.2577	1.0790	3.3160	2.2361	4.2160		4.3397	2.7144
H9	3.2585	4.1935	2.1872	3.2983	1.0798	2.2435	2.7144	4.3397		2.7195
H10	3.2585	4.1935	3.2983	2.1872	2.2435	1.0798	4.3397	2.7144	2.7195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.735	N1	C3	H7	121.135
N1	C4	C6	107.735	N1	C4	H8	121.135
H2	N1	C3	125.084	H2	N1	C4	125.084
C3	N1	C4	109.833	C3	C5	C6	107.348
C3	C5	H9	125.726	C4	C6	C5	107.348
C4	C6	H10	125.726	C5	C3	H7	131.130
C5	C6	H10	126.926	C6	C4	H8	131.130
C6	C5	H9	126.926

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/6-31G**

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	-0.542
2	H	0.292
3	C	0.051
4	C	0.051
5	C	-0.170
6	C	-0.170
7	H	0.130
8	H	0.130
9	H	0.113
10	H	0.113

<r²>	84.960
(<r²>)^1/2	9.217

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)