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	hartrees
Energy at 0K	-209.792938
Energy at 298.15K
HF Energy	-208.883323
Nuclear repulsion energy	160.763935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3698	3605
2	A₁	3280	3197
3	A₁	3258	3176
4	A₁	1509	1471
5	A₁	1423	1387
6	A₁	1167	1138
7	A₁	1095	1067
8	A₁	1033	1007
9	A₁	889	867
10	A₂	855	834
11	A₂	690	673
12	A₂	616	600
13	B₁	826	805
14	B₁	732	714
15	B₁	635	619
16	B₁	445	433
17	B₂	3273	3190
18	B₂	3247	3165
19	B₂	1573	1533
20	B₂	1466	1429
21	B₂	1310	1277
22	B₂	1160	1130
23	B₂	1066	1039
24	B₂	869	847

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.126
C3	1.125	0.332
C4	-1.125	0.332
C5	0.714	-0.984
C6	-0.714	-0.984
H7	2.110	0.766
H8	-2.110	0.766
H9	1.362	-1.845
H10	-1.362	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0031	1.3745	1.3745	2.2248	2.2248	2.1402	2.1402	3.2657	3.2657
H2	1.0031		2.1168	2.1168	3.1911	3.1911	2.5104	2.5104	4.1983	4.1983
C3	1.3745	2.1168		2.2492	1.3794	2.2616	1.0769	3.2639	2.1908	3.3056
C4	1.3745	2.1168	2.2492		2.2616	1.3794	3.2639	1.0769	3.3056	2.1908
C5	2.2248	3.1911	1.3794	2.2616		1.4281	2.2392	3.3229	1.0776	2.2476
C6	2.2248	3.1911	2.2616	1.3794	1.4281		3.3229	2.2392	2.2476	1.0776
H7	2.1402	2.5104	1.0769	3.2639	2.2392	3.3229		4.2206	2.7166	4.3449
H8	2.1402	2.5104	3.2639	1.0769	3.3229	2.2392	4.2206		4.3449	2.7166
H9	3.2657	4.1983	2.1908	3.3056	1.0776	2.2476	2.7166	4.3449		2.7243
H10	3.2657	4.1983	3.3056	2.1908	2.2476	1.0776	4.3449	2.7166	2.7243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.777	N1	C3	H7	121.158
N1	C4	C6	107.777	N1	C4	H8	121.158
H2	N1	C3	125.093	H2	N1	C4	125.093
C3	N1	C4	109.813	C3	C5	C6	107.317
C3	C5	H9	125.713	C4	C6	C5	107.317
C4	C6	H10	125.713	C5	C3	H7	131.065
C5	C6	H10	126.970	C6	C4	H8	131.065
C6	C5	H9	126.970

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: CCSD(T)/cc-pVTZ

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: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)