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	hartrees
Energy at 0K	-209.897143
Energy at 298.15K
HF Energy	-208.891002
Nuclear repulsion energy	160.980464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3701	3701
2	A₁	3282	3282
3	A₁	3261	3261
4	A₁	1510	1510
5	A₁	1424	1424
6	A₁	1168	1168
7	A₁	1097	1097
8	A₁	1034	1034
9	A₁	893	893
10	A₂	866	866
11	A₂	700	700
12	A₂	618	618
13	B₁	841	841
14	B₁	742	742
15	B₁	639	639
16	B₁	452	452
17	B₂	3275	3275
18	B₂	3250	3250
19	B₂	1575	1575
20	B₂	1464	1464
21	B₂	1315	1315
22	B₂	1163	1163
23	B₂	1069	1069
24	B₂	871	871

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.123
C3	1.123	0.332
C4	-1.123	0.332
C5	0.713	-0.983
C6	-0.713	-0.983
H7	2.107	0.765
H8	-2.107	0.765
H9	1.360	-1.842
H10	-1.360	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0020	1.3729	1.3729	2.2221	2.2221	2.1366	2.1366	3.2607	3.2607
H2	1.0020		2.1144	2.1144	3.1873	3.1873	2.5067	2.5067	4.1922	4.1922
C3	1.3729	2.1144		2.2464	1.3775	2.2588	1.0745	3.2588	2.1869	3.3005
C4	1.3729	2.1144	2.2464		2.2588	1.3775	3.2588	1.0745	3.3005	2.1869
C5	2.2221	3.1873	1.3775	2.2588		1.4267	2.2353	3.3178	1.0752	2.2442
C6	2.2221	3.1873	2.2588	1.3775	1.4267		3.3178	2.2353	2.2442	1.0752
H7	2.1366	2.5067	1.0745	3.2588	2.2353	3.3178		4.2133	2.7118	4.3375
H8	2.1366	2.5067	3.2588	1.0745	3.3178	2.2353	4.2133		4.3375	2.7118
H9	3.2607	4.1922	2.1869	3.3005	1.0752	2.2442	2.7118	4.3375		2.7200
H10	3.2607	4.1922	3.3005	2.1869	2.2442	1.0752	4.3375	2.7118	2.7200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.789	N1	C3	H7	121.143
N1	C4	C6	107.789	N1	C4	H8	121.143
H2	N1	C3	125.100	H2	N1	C4	125.100
C3	N1	C4	109.801	C3	C5	C6	107.311
C3	C5	H9	125.715	C4	C6	C5	107.311
C4	C6	H10	125.715	C5	C3	H7	131.068
C5	C6	H10	126.974	C6	C4	H8	131.068
C6	C5	H9	126.974

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)