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	hartrees
Energy at 0K	-208.137271
Energy at 298.15K	-208.143391
HF Energy	-207.643400
Nuclear repulsion energy	158.858633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3605	3494	62.87
2	A₁	3259	3159	0.15
3	A₁	3232	3132	4.34
4	A₁	1484	1438	4.29
5	A₁	1395	1352	9.29
6	A₁	1162	1126	0.02
7	A₁	1074	1041	15.02
8	A₁	1018	987	24.40
9	A₁	927	898	0.79
10	A₂	829	804	0.00
11	A₂	707	685	0.00
12	A₂	624	605	0.00
13	B₁	832	806	1.70
14	B₁	733	711	135.20
15	B₁	636	617	0.32
16	B₁	555	538	135.99
17	B₂	3249	3149	6.37
18	B₂	3221	3122	2.10
19	B₂	1572	1524	10.79
20	B₂	1441	1396	13.97
21	B₂	1334	1293	0.32
22	B₂	1175	1139	0.00
23	B₂	1064	1031	16.43
24	B₂	914	885	0.86

Atom	y (Å)	z (Å)
N1	0.000	1.142
H2	0.000	2.154
C3	1.143	0.331
C4	-1.143	0.331
C5	0.725	-0.992
C6	-0.725	-0.992
H7	2.138	0.757
H8	-2.138	0.757
H9	1.368	-1.863
H10	-1.368	-1.863

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0120	1.4013	1.4013	2.2529	2.2529	2.1720	2.1720	3.3015	3.3015
H2	1.0120		2.1516	2.1516	3.2276	3.2276	2.5536	2.5536	4.2433	4.2433
C3	1.4013	2.1516		2.2855	1.3867	2.2880	1.0823	3.3080	2.2053	3.3338
C4	1.4013	2.1516	2.2855		2.2880	1.3867	3.3080	1.0823	3.3338	2.2053
C5	2.2529	3.2276	1.3867	2.2880		1.4491	2.2479	3.3539	1.0832	2.2664
C6	2.2529	3.2276	2.2880	1.3867	1.4491		3.3539	2.2479	2.2664	1.0832
H7	2.1720	2.5536	1.0823	3.3080	2.2479	3.3539		4.2753	2.7308	4.3761
H8	2.1720	2.5536	3.3080	1.0823	3.3539	2.2479	4.2753		4.3761	2.7308
H9	3.3015	4.2433	2.2053	3.3338	1.0832	2.2664	2.7308	4.3761		2.7351
H10	3.3015	4.2433	3.3338	2.2053	2.2664	1.0832	4.3761	2.7308	2.7351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.814	N1	C3	H7	121.451
N1	C4	C6	107.814	N1	C4	H8	121.451
H2	N1	C3	125.366	H2	N1	C4	125.366
C3	N1	C4	109.269	C3	C5	C6	107.552
C3	C5	H9	126.036	C4	C6	C5	107.552
C4	C6	H10	126.036	C5	C3	H7	130.735
C5	C6	H10	126.412	C6	C4	H8	130.735
C6	C5	H9	126.412

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)