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	hartrees
Energy at 0K	-209.556746
Energy at 298.15K
HF Energy	-208.826439
Nuclear repulsion energy	159.805183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3714	3563	73.88
2	A₁	3300	3166	0.22
3	A₁	3277	3144	3.63
4	A₁	1532	1470	10.86
5	A₁	1449	1391	3.27
6	A₁	1184	1136	3.98
7	A₁	1097	1053	10.44
8	A₁	1036	994	24.45
9	A₁	892	856	0.14
10	A₂	857	822	0.00
11	A₂	701	673	0.00
12	A₂	613	588	0.00
13	B₁	833	800	1.05
14	B₁	738	708	128.37
15	B₁	637	611	0.26
16	B₁	434	417	71.29
17	B₂	3292	3159	4.86
18	B₂	3265	3132	2.60
19	B₂	1602	1537	2.80
20	B₂	1500	1439	7.94
21	B₂	1312	1259	1.57
22	B₂	1165	1118	1.73
23	B₂	1072	1028	18.92
24	B₂	871	835	1.30

Atom	y (Å)	z (Å)
N1	0.000	1.128
H2	0.000	2.138
C3	1.129	0.335
C4	-1.129	0.335
C5	0.719	-0.990
C6	-0.719	-0.990
H7	2.126	0.775
H8	-2.126	0.775
H9	1.376	-1.861
H10	-1.376	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0109	1.3795	1.3795	2.2362	2.2362	2.1554	2.1554	3.2899	3.2899
H2	1.0109		2.1277	2.1277	3.2099	3.2099	2.5258	2.5258	4.2293	4.2293
C3	1.3795	2.1277		2.2584	1.3870	2.2740	1.0900	3.2852	2.2096	3.3313
C4	1.3795	2.1277	2.2584		2.2740	1.3870	3.2852	1.0900	3.3313	2.2096
C5	2.2362	3.2099	1.3870	2.2740		1.4380	2.2575	3.3484	1.0909	2.2688
C6	2.2362	3.2099	2.2740	1.3870	1.4380		3.3484	2.2575	2.2688	1.0909
H7	2.1554	2.5258	1.0900	3.2852	2.2575	3.3484		4.2528	2.7407	4.3835
H8	2.1554	2.5258	3.2852	1.0900	3.3484	2.2575	4.2528		4.3835	2.7407
H9	3.2899	4.2293	2.2096	3.3313	1.0909	2.2688	2.7407	4.3835		2.7520
H10	3.2899	4.2293	3.3313	2.2096	2.2688	1.0909	4.3835	2.7407	2.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.861	N1	C3	H7	121.119
N1	C4	C6	107.861	N1	C4	H8	121.119
H2	N1	C3	125.063	H2	N1	C4	125.063
C3	N1	C4	109.874	C3	C5	C6	107.202
C3	C5	H9	125.765	C4	C6	C5	107.202
C4	C6	H10	125.765	C5	C3	H7	131.021
C5	C6	H10	127.032	C6	C4	H8	131.021
C6	C5	H9	127.032

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)