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	hartrees
Energy at 0K	-209.657623
Energy at 298.15K
HF Energy	-208.831590
Nuclear repulsion energy	161.318254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3767	3568	80.22
2	A₁	3327	3152	0.26
3	A₁	3305	3131	1.55
4	A₁	1544	1463	9.57
5	A₁	1450	1374	5.80
6	A₁	1195	1132	3.45
7	A₁	1118	1059	11.57
8	A₁	1057	1002	23.48
9	A₁	905	857	0.21
10	A₂	880	834	0.00
11	A₂	721	683	0.00
12	A₂	630	596	0.00
13	B₁	848	803	2.52
14	B₁	763	723	115.29
15	B₁	649	615	1.08
16	B₁	483	458	75.73
17	B₂	3319	3144	3.05
18	B₂	3295	3121	1.58
19	B₂	1619	1533	4.18
20	B₂	1512	1433	13.79
21	B₂	1336	1266	1.43
22	B₂	1192	1129	1.58
23	B₂	1095	1037	17.38
24	B₂	882	836	1.21

Atom	y (Å)	z (Å)
N1	0.000	1.118
H2	0.000	2.119
C3	1.120	0.330
C4	-1.120	0.330
C5	0.713	-0.980
C6	-0.713	-0.980
H7	2.104	0.767
H8	-2.104	0.767
H9	1.360	-1.841
H10	-1.360	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0015	1.3690	1.3690	2.2156	2.2156	2.1333	2.1333	3.2568	3.2568
H2	1.0015		2.1105	2.1105	3.1803	3.1803	2.5012	2.5012	4.1877	4.1877
C3	1.3690	2.1105		2.2401	1.3725	2.2530	1.0768	3.2538	2.1851	3.2967
C4	1.3690	2.1105	2.2401		2.2530	1.3725	3.2538	1.0768	3.2967	2.1851
C5	2.2156	3.1803	1.3725	2.2530		1.4252	2.2339	3.3149	1.0775	2.2445
C6	2.2156	3.1803	2.2530	1.3725	1.4252		3.3149	2.2339	2.2445	1.0775
H7	2.1333	2.5012	1.0768	3.2538	2.2339	3.3149		4.2086	2.7128	4.3367
H8	2.1333	2.5012	3.2538	1.0768	3.3149	2.2339	4.2086		4.3367	2.7128
H9	3.2568	4.1877	2.1851	3.2967	1.0775	2.2445	2.7128	4.3367		2.7201
H10	3.2568	4.1877	3.2967	2.1851	2.2445	1.0775	4.3367	2.7128	2.7201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.834	N1	C3	H7	120.964
N1	C4	C6	107.834	N1	C4	H8	120.964
H2	N1	C3	125.103	H2	N1	C4	125.103
C3	N1	C4	109.794	C3	C5	C6	107.269
C3	C5	H9	125.799	C4	C6	C5	107.269
C4	C6	H10	125.799	C5	C3	H7	131.201
C5	C6	H10	126.932	C6	C4	H8	131.201
C6	C5	H9	126.932

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)