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	hartrees
Energy at 0K	-209.701534
Energy at 298.15K
HF Energy	-208.830566
Nuclear repulsion energy	160.714660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3725	3725
2	A₁	3301	3301
3	A₁	3279	3279
4	A₁	1515	1515
5	A₁	1424	1424
6	A₁	1171	1171
7	A₁	1106	1106
8	A₁	1042	1042
9	A₁	889	889
10	A₂	847	847
11	A₂	690	690
12	A₂	614	614
13	B₁	814	814
14	B₁	741	741
15	B₁	635	635
16	B₁	459	459
17	B₂	3293	3293
18	B₂	3268	3268
19	B₂	1582	1582
20	B₂	1477	1477
21	B₂	1312	1312
22	B₂	1175	1175
23	B₂	1076	1076
24	B₂	867	867

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.127
C3	1.125	0.332
C4	-1.125	0.332
C5	0.714	-0.984
C6	-0.714	-0.984
H7	2.110	0.771
H8	-2.110	0.771
H9	1.363	-1.848
H10	-1.363	-1.848

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0043	1.3746	1.3746	2.2246	2.2246	2.1396	2.1396	3.2676	3.2676
H2	1.0043		2.1179	2.1179	3.1921	3.1921	2.5086	2.5086	4.2014	4.2014
C3	1.3746	2.1179		2.2498	1.3791	2.2620	1.0787	3.2649	2.1927	3.3075
C4	1.3746	2.1179	2.2498		2.2620	1.3791	3.2649	1.0787	3.3075	2.1927
C5	2.2246	3.1921	1.3791	2.2620		1.4289	2.2425	3.3257	1.0795	2.2494
C6	2.2246	3.1921	2.2620	1.3791	1.4289		3.3257	2.2425	2.2494	1.0795
H7	2.1396	2.5086	1.0787	3.2649	2.2425	3.3257		4.2209	2.7229	4.3495
H8	2.1396	2.5086	3.2649	1.0787	3.3257	2.2425	4.2209		4.3495	2.7229
H9	3.2676	4.2014	2.1927	3.3075	1.0795	2.2494	2.7229	4.3495		2.7254
H10	3.2676	4.2014	3.3075	2.1927	2.2494	1.0795	4.3495	2.7229	2.7254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.770	N1	C3	H7	120.935
N1	C4	C6	107.770	N1	C4	H8	120.935
H2	N1	C3	125.085	H2	N1	C4	125.085
C3	N1	C4	109.831	C3	C5	C6	107.315
C3	C5	H9	125.777	C4	C6	C5	107.315
C4	C6	H10	125.777	C5	C3	H7	131.295
C5	C6	H10	126.908	C6	C4	H8	131.295
C6	C5	H9	126.908

All results from a given calculation for C₄H₅N (Pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)