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	hartrees
Energy at 0K	-209.956125
Energy at 298.15K
HF Energy	-209.716001
Nuclear repulsion energy	160.926044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3726	3726	61.93
2	A₁	3319	3319	0.15
3	A₁	3297	3297	4.88
4	A₁	1532	1532	9.09
5	A₁	1454	1454	4.79
6	A₁	1186	1186	2.32
7	A₁	1115	1115	7.04
8	A₁	1054	1054	26.03
9	A₁	902	902	0.17
10	A₂	858	858	0.00
11	A₂	675	675	0.00
12	A₂	623	623	0.00
13	B₁	818	818	5.74
14	B₁	734	734	117.79
15	B₁	642	642	1.68
16	B₁	460	460	77.62
17	B₂	3313	3313	5.82
18	B₂	3286	3286	2.82
19	B₂	1603	1603	4.35
20	B₂	1490	1490	8.84
21	B₂	1333	1333	1.68
22	B₂	1179	1179	2.31
23	B₂	1086	1086	21.83
24	B₂	880	880	1.33

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.126
C3	1.125	0.332
C4	-1.125	0.332
C5	0.711	-0.983
C6	-0.711	-0.983
H7	2.110	0.766
H8	-2.110	0.766
H9	1.358	-1.845
H10	-1.358	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0048	1.3740	1.3740	2.2208	2.2208	2.1400	2.1400	3.2624	3.2624
H2	1.0048		2.1175	2.1175	3.1890	3.1890	2.5106	2.5106	4.1969	4.1969
C3	1.3740	2.1175		2.2491	1.3778	2.2580	1.0771	3.2638	2.1893	3.3020
C4	1.3740	2.1175	2.2491		2.2580	1.3778	3.2638	1.0771	3.3020	2.1893
C5	2.2208	3.1890	1.3778	2.2580		1.4229	2.2392	3.3195	1.0781	2.2423
C6	2.2208	3.1890	2.2580	1.3778	1.4229		3.3195	2.2392	2.2423	1.0781
H7	2.1400	2.5106	1.0771	3.2638	2.2392	3.3195		4.2206	2.7169	4.3415
H8	2.1400	2.5106	3.2638	1.0771	3.3195	2.2392	4.2206		4.3415	2.7169
H9	3.2624	4.1969	2.1893	3.3020	1.0781	2.2423	2.7169	4.3415		2.7168
H10	3.2624	4.1969	3.3020	2.1893	2.2423	1.0781	4.3415	2.7169	2.7168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.620	N1	C3	H7	121.164
N1	C4	C6	107.620	N1	C4	H8	121.164
H2	N1	C3	125.068	H2	N1	C4	125.068
C3	N1	C4	109.863	C3	C5	C6	107.448
C3	C5	H9	125.674	C4	C6	C5	107.448
C4	C6	H10	125.674	C5	C3	H7	131.216
C5	C6	H10	126.878	C6	C4	H8	131.216
C6	C5	H9	126.878

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)