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	hartrees
Energy at 0K	-209.577576
Energy at 298.15K
HF Energy	-208.835832
Nuclear repulsion energy	159.755479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3676	3563	75.99
2	A₁	3311	3209	0.03
3	A₁	3290	3188	1.54
4	A₁	1499	1453	11.59
5	A₁	1434	1389	1.50
6	A₁	1171	1135	2.32
7	A₁	1098	1065	4.17
8	A₁	1038	1006	28.18
9	A₁	884	856	0.21
10	A₂	817	792	0.00
11	A₂	664	643	0.00
12	A₂	611	592	0.00
13	B₁	792	768	3.35
14	B₁	719	697	176.17
15	B₁	638	618	1.63
16	B₁	522	506	59.30
17	B₂	3305	3203	1.33
18	B₂	3278	3177	1.79
19	B₂	1548	1501	0.35
20	B₂	1485	1439	10.22
21	B₂	1295	1255	1.63
22	B₂	1159	1124	2.86
23	B₂	1058	1025	23.93
24	B₂	860	834	1.16

Atom	y (Å)	z (Å)
N1	0.000	1.125
H2	0.000	2.137
C3	1.132	0.339
C4	-1.132	0.339
C5	0.714	-0.993
C6	-0.714	-0.993
H7	2.125	0.780
H8	-2.125	0.780
H9	1.370	-1.861
H10	-1.370	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0115	1.3781	1.3781	2.2356	2.2356	2.1531	2.1531	3.2858	3.2858
H2	1.0115		2.1243	2.1243	3.2104	3.2104	2.5215	2.5215	4.2262	4.2262
C3	1.3781	2.1243		2.2637	1.3963	2.2765	1.0868	3.2868	2.2132	3.3318
C4	1.3781	2.1243	2.2637		2.2765	1.3963	3.2868	1.0868	3.3318	2.2132
C5	2.2356	3.2104	1.3963	2.2765		1.4281	2.2662	3.3475	1.0880	2.2576
C6	2.2356	3.2104	2.2765	1.3963	1.4281		3.3475	2.2662	2.2576	1.0880
H7	2.1531	2.5215	1.0868	3.2868	2.2662	3.3475		4.2505	2.7470	4.3810
H8	2.1531	2.5215	3.2868	1.0868	3.3475	2.2662	4.2505		4.3810	2.7470
H9	3.2858	4.2262	2.2132	3.3318	1.0880	2.2576	2.7470	4.3810		2.7401
H10	3.2858	4.2262	3.3318	2.2132	2.2576	1.0880	4.3810	2.7470	2.7401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.375	N1	C3	H7	121.287
N1	C4	C6	107.375	N1	C4	H8	121.287
H2	N1	C3	124.785	H2	N1	C4	124.785
C3	N1	C4	110.431	C3	C5	C6	107.410
C3	C5	H9	125.513	C4	C6	C5	107.410
C4	C6	H10	125.513	C5	C3	H7	131.338
C5	C6	H10	127.077	C6	C4	H8	131.338
C6	C5	H9	127.077

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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: MP2=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)