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	hartrees
Energy at 0K	-209.798673
Energy at 298.15K
HF Energy	-208.890538
Nuclear repulsion energy	160.744696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3701	3701
2	A₁	3281	3281
3	A₁	3259	3259
4	A₁	1507	1507
5	A₁	1421	1421
6	A₁	1166	1166
7	A₁	1095	1095
8	A₁	1033	1033
9	A₁	891	891
10	A₂	841	841
11	A₂	684	684
12	A₂	606	606
13	B₁	823	823
14	B₁	731	731
15	B₁	634	634
16	B₁	441	441
17	B₂	3274	3274
18	B₂	3248	3248
19	B₂	1572	1572
20	B₂	1462	1462
21	B₂	1310	1310
22	B₂	1160	1160
23	B₂	1066	1066
24	B₂	868	868

Atom	y (Å)	z (Å)
N1	0.000	1.122
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	0.767
H8	-2.110	0.767
H9	1.362	-1.846
H10	-1.362	-1.846

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0031	1.3747	1.3747	2.2247	2.2247	2.1402	2.1402	3.2658	3.2658
H2	1.0031		2.1168	2.1168	3.1910	3.1910	2.5099	2.5099	4.1984	4.1984
C3	1.3747	2.1168		2.2500	1.3794	2.2621	1.0770	3.2645	2.1911	3.3059
C4	1.3747	2.1168	2.2500		2.2621	1.3794	3.2645	1.0770	3.3059	2.1911
C5	2.2247	3.1910	1.3794	2.2621		1.4285	2.2398	3.3235	1.0777	2.2477
C6	2.2247	3.1910	2.2621	1.3794	1.4285		3.3235	2.2398	2.2477	1.0777
H7	2.1402	2.5099	1.0770	3.2645	2.2398	3.3235		4.2208	2.7179	4.3455
H8	2.1402	2.5099	3.2645	1.0770	3.3235	2.2398	4.2208		4.3455	2.7179
H9	3.2658	4.1984	2.1911	3.3059	1.0777	2.2477	2.7179	4.3455		2.7237
H10	3.2658	4.1984	3.3059	2.1911	2.2477	1.0777	4.3455	2.7179	2.7237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.755	N1	C3	H7	121.124
N1	C4	C6	107.755	N1	C4	H8	121.124
H2	N1	C3	125.080	H2	N1	C4	125.080
C3	N1	C4	109.840	C3	C5	C6	107.325
C3	C5	H9	125.740	C4	C6	C5	107.325
C4	C6	H10	125.740	C5	C3	H7	131.121
C5	C6	H10	126.935	C6	C4	H8	131.121
C6	C5	H9	126.935

All results from a given calculation for C₄H₅N (Pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)