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	hartrees
Energy at 0K	-209.396465
Energy at 298.15K	-209.402649
HF Energy	-208.807529
Nuclear repulsion energy	161.776609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3812	3521	78.92
2	A₁	3392	3133	0.16
3	A₁	3370	3112	4.90
4	A₁	1601	1479	12.00
5	A₁	1515	1400	6.65
6	A₁	1238	1144	3.37
7	A₁	1152	1064	14.57
8	A₁	1094	1010	27.26
9	A₁	937	866	0.46
10	A₂	891	823	0.00
11	A₂	736	680	0.00
12	A₂	642	593	0.00
13	B₁	873	806	2.20
14	B₁	778	718	143.19
15	B₁	664	613	0.20
16	B₁	480	443	100.82
17	B₂	3386	3127	7.14
18	B₂	3358	3102	2.88
19	B₂	1688	1559	5.88
20	B₂	1562	1442	12.74
21	B₂	1386	1281	1.60
22	B₂	1228	1134	2.28
23	B₂	1136	1049	20.65
24	B₂	914	845	1.75

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.117
C3	1.117	0.328
C4	-1.117	0.328
C5	0.711	-0.976
C6	-0.711	-0.976
H7	2.102	0.760
H8	-2.102	0.760
H9	1.356	-1.837
H10	-1.356	-1.837

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0015	1.3663	1.3663	2.2082	2.2082	2.1319	2.1319	3.2487	3.2487
H2	1.0015		2.1085	2.1085	3.1728	3.1728	2.5019	2.5019	4.1797	4.1797
C3	1.3663	2.1085		2.2342	1.3657	2.2454	1.0753	3.2480	2.1786	3.2869
C4	1.3663	2.1085	2.2342		2.2454	1.3657	3.2480	1.0753	3.2869	2.1786
C5	2.2082	3.1728	1.3657	2.2454		1.4218	2.2241	3.3052	1.0761	2.2390
C6	2.2082	3.1728	2.2454	1.3657	1.4218		3.3052	2.2241	2.2390	1.0761
H7	2.1319	2.5019	1.0753	3.2480	2.2241	3.3052		4.2042	2.7021	4.3244
H8	2.1319	2.5019	3.2480	1.0753	3.3052	2.2241	4.2042		4.3244	2.7021
H9	3.2487	4.1797	2.1786	3.2869	1.0761	2.2390	2.7021	4.3244		2.7113
H10	3.2487	4.1797	3.2869	2.1786	2.2390	1.0761	4.3244	2.7021	2.7113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.855	N1	C3	H7	121.189
N1	C4	C6	107.855	N1	C4	H8	121.189
H2	N1	C3	125.157	H2	N1	C4	125.157
C3	N1	C4	109.686	C3	C5	C6	107.302
C3	C5	H9	125.893	C4	C6	C5	107.302
C4	C6	H10	125.893	C5	C3	H7	130.956
C5	C6	H10	126.805	C6	C4	H8	130.956
C6	C5	H9	126.805

All results from a given calculation for C₄H₅N (Pyrrole)

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

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)