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	hartrees
Energy at 0K	-209.545944
Energy at 298.15K
HF Energy	-208.818586
Nuclear repulsion energy	161.029030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3789	3552	70.37
2	A₁	3352	3143	0.42
3	A₁	3330	3122	5.39
4	A₁	1567	1469	12.61
5	A₁	1483	1391	5.92
6	A₁	1206	1131	3.58
7	A₁	1128	1058	11.40
8	A₁	1070	1003	23.94
9	A₁	911	854	0.33
10	A₂	835	783	0.00
11	A₂	689	646	0.00
12	A₂	605	567	0.00
13	B₁	824	772	4.97
14	B₁	740	694	125.39
15	B₁	639	599	1.50
16	B₁	450	422	84.40
17	B₂	3345	3136	8.56
18	B₂	3319	3112	2.36
19	B₂	1645	1542	2.95
20	B₂	1540	1444	16.08
21	B₂	1359	1274	1.43
22	B₂	1201	1126	1.66
23	B₂	1107	1038	16.49
24	B₂	889	833	1.42

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.123
C3	1.123	0.331
C4	-1.123	0.331
C5	0.713	-0.982
C6	-0.713	-0.982
H7	2.109	0.764
H8	-2.109	0.764
H9	1.359	-1.843
H10	-1.359	-1.843

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0026	1.3735	1.3735	2.2200	2.2200	2.1387	2.1387	3.2607	3.2607
H2	1.0026		2.1157	2.1157	3.1859	3.1859	2.5091	2.5091	4.1929	4.1929
C3	1.3735	2.1157		2.2469	1.3750	2.2571	1.0761	3.2610	2.1866	3.2997
C4	1.3735	2.1157	2.2469		2.2571	1.3750	3.2610	1.0761	3.2997	2.1866
C5	2.2200	3.1859	1.3750	2.2571		1.4258	2.2347	3.3177	1.0769	2.2439
C6	2.2200	3.1859	2.2571	1.3750	1.4258		3.3177	2.2347	2.2439	1.0769
H7	2.1387	2.5091	1.0761	3.2610	2.2347	3.3177		4.2173	2.7124	4.3382
H8	2.1387	2.5091	3.2610	1.0761	3.3177	2.2347	4.2173		4.3382	2.7124
H9	3.2607	4.1929	2.1866	3.2997	1.0769	2.2439	2.7124	4.3382		2.7179
H10	3.2607	4.1929	3.2997	2.1866	2.2439	1.0769	4.3382	2.7124	2.7179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.747	N1	C3	H7	121.160
N1	C4	C6	107.747	N1	C4	H8	121.160
H2	N1	C3	125.120	H2	N1	C4	125.120
C3	N1	C4	109.761	C3	C5	C6	107.372
C3	C5	H9	125.762	C4	C6	C5	107.372
C4	C6	H10	125.762	C5	C3	H7	131.093
C5	C6	H10	126.865	C6	C4	H8	131.093
C6	C5	H9	126.865

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)