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	hartrees
Energy at 0K	-209.917882
Energy at 298.15K	-209.923816
HF Energy	-209.917882
Nuclear repulsion energy	159.742612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3581	3561	52.86
2	A₁	3210	3192	0.16
3	A₁	3189	3171	3.44
4	A₁	1465	1456	7.66
5	A₁	1399	1390	1.61
6	A₁	1159	1152	2.94
7	A₁	1062	1056	6.05
8	A₁	1003	998	24.79
9	A₁	863	858	0.00
10	A₂	841	836	0.00
11	A₂	647	643	0.00
12	A₂	611	607	0.00
13	B₁	786	782	3.62
14	B₁	699	695	116.65
15	B₁	626	623	1.39
16	B₁	461	458	55.17
17	B₂	3203	3185	3.59
18	B₂	3178	3160	2.11
19	B₂	1532	1523	1.75
20	B₂	1435	1427	3.53
21	B₂	1248	1241	2.56
22	B₂	1124	1118	3.06
23	B₂	1029	1023	25.42
24	B₂	841	836	0.69

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.143
C3	1.131	0.336
C4	-1.131	0.336
C5	0.715	-0.991
C6	-0.715	-0.991
H7	2.131	0.779
H8	-2.131	0.779
H9	1.372	-1.866
H10	-1.372	-1.866

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0174	1.3792	1.3792	2.2340	2.2340	2.1587	2.1587	3.2915	3.2915
H2	1.0174		2.1318	2.1318	3.2144	3.2144	2.5299	2.5299	4.2375	4.2375
C3	1.3792	2.1318		2.2613	1.3903	2.2729	1.0938	3.2913	2.2151	3.3337
C4	1.3792	2.1318	2.2613		2.2729	1.3903	3.2913	1.0938	3.3337	2.2151
C5	2.2340	3.2144	1.3903	2.2729		1.4297	2.2665	3.3510	1.0947	2.2632
C6	2.2340	3.2144	2.2729	1.3903	1.4297		3.3510	2.2665	2.2632	1.0947
H7	2.1587	2.5299	1.0938	3.2913	2.2665	3.3510		4.2614	2.7517	4.3895
H8	2.1587	2.5299	3.2913	1.0938	3.3510	2.2665	4.2614		4.3895	2.7517
H9	3.2915	4.2375	2.2151	3.3337	1.0947	2.2632	2.7517	4.3895		2.7446
H10	3.2915	4.2375	3.3337	2.2151	2.2632	1.0947	4.3895	2.7517	2.7446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.534	N1	C3	H7	121.158
N1	C4	C6	107.534	N1	C4	H8	121.158
H2	N1	C3	124.937	H2	N1	C4	124.937
C3	N1	C4	110.126	C3	C5	C6	107.403
C3	C5	H9	125.683	C4	C6	C5	107.403
C4	C6	H10	125.683	C5	C3	H7	131.308
C5	C6	H10	126.914	C6	C4	H8	131.308
C6	C5	H9	126.914

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.037
2	H	0.085
3	C	0.039
4	C	0.039
5	C	-0.027
6	C	-0.027
7	H	-0.004
8	H	-0.004
9	H	-0.032
10	H	-0.032

<r²>	86.521
(<r²>)^1/2	9.302

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)