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	hartrees
Energy at 0K	-209.550941
Energy at 298.15K
HF Energy	-208.826729
Nuclear repulsion energy	159.989399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3726	3564	77.03
2	A₁	3307	3164	0.22
3	A₁	3284	3142	3.40
4	A₁	1541	1474	11.61
5	A₁	1456	1392	3.92
6	A₁	1194	1142	4.69
7	A₁	1103	1055	11.01
8	A₁	1042	997	23.47
9	A₁	897	858	0.16
10	A₂	861	824	0.00
11	A₂	703	673	0.00
12	A₂	615	589	0.00
13	B₁	837	801	1.29
14	B₁	741	708	129.02
15	B₁	642	614	0.59
16	B₁	456	436	71.01
17	B₂	3299	3157	4.77
18	B₂	3272	3131	2.24
19	B₂	1610	1540	1.84
20	B₂	1521	1455	10.78
21	B₂	1319	1262	1.62
22	B₂	1173	1122	1.72
23	B₂	1076	1029	18.88
24	B₂	875	837	1.18

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.136
C3	1.127	0.336
C4	-1.127	0.336
C5	0.718	-0.989
C6	-0.718	-0.989
H7	2.124	0.775
H8	-2.124	0.775
H9	1.375	-1.860
H10	-1.375	-1.860

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0104	1.3767	1.3767	2.2334	2.2334	2.1531	2.1531	3.2866	3.2866
H2	1.0104		2.1243	2.1243	3.2067	3.2067	2.5228	2.5228	4.2255	4.2255
C3	1.3767	2.1243		2.2548	1.3869	2.2714	1.0897	3.2814	2.2091	3.3286
C4	1.3767	2.1243	2.2548		2.2714	1.3869	3.2814	1.0897	3.3286	2.2091
C5	2.2334	3.2067	1.3869	2.2714		1.4350	2.2569	3.3453	1.0906	2.2660
C6	2.2334	3.2067	2.2714	1.3869	1.4350		3.3453	2.2569	2.2660	1.0906
H7	2.1531	2.5228	1.0897	3.2814	2.2569	3.3453		4.2489	2.7395	4.3803
H8	2.1531	2.5228	3.2814	1.0897	3.3453	2.2569	4.2489		4.3803	2.7395
H9	3.2866	4.2255	2.2091	3.3286	1.0906	2.2660	2.7395	4.3803		2.7495
H10	3.2866	4.2255	3.3286	2.2091	2.2660	1.0906	4.3803	2.7395	2.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.834	N1	C3	H7	121.177
N1	C4	C6	107.834	N1	C4	H8	121.177
H2	N1	C3	125.023	H2	N1	C4	125.023
C3	N1	C4	109.953	C3	C5	C6	107.189
C3	C5	H9	125.750	C4	C6	C5	107.189
C4	C6	H10	125.750	C5	C3	H7	130.989
C5	C6	H10	127.061	C6	C4	H8	130.989
C6	C5	H9	127.061

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/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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All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)