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	hartrees
Energy at 0K	-209.599612
Energy at 298.15K
HF Energy	-208.836755
Nuclear repulsion energy	159.885893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3744	3744	76.41
2	A₁	3324	3324	0.10
3	A₁	3302	3302	2.50
4	A₁	1525	1525	15.93
5	A₁	1441	1441	3.05
6	A₁	1183	1183	3.40
7	A₁	1099	1099	10.28
8	A₁	1041	1041	28.43
9	A₁	900	900	0.35
10	A₂	837	837	0.00
11	A₂	701	701	0.00
12	A₂	615	615	0.00
13	B₁	826	826	0.12
14	B₁	737	737	168.74
15	B₁	636	636	0.11
16	B₁	496	496	70.06
17	B₂	3318	3318	2.86
18	B₂	3290	3290	2.31
19	B₂	1594	1594	0.69
20	B₂	1497	1497	10.78
21	B₂	1316	1316	1.29
22	B₂	1168	1168	1.82
23	B₂	1074	1074	19.68
24	B₂	876	876	1.63

Atom	y (Å)	z (Å)
N1	0.000	1.127
H2	0.000	2.133
C3	1.130	0.336
C4	-1.130	0.336
C5	0.718	-0.990
C6	-0.718	-0.990
H7	2.123	0.774
H8	-2.123	0.774
H9	1.373	-1.858
H10	-1.373	-1.858

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0063	1.3793	1.3793	2.2357	2.2357	2.1526	2.1526	3.2853	3.2853
H2	1.0063		2.1230	2.1230	3.2050	3.2050	2.5214	2.5214	4.2205	4.2205
C3	1.3793	2.1230		2.2598	1.3885	2.2749	1.0856	3.2826	2.2071	3.3281
C4	1.3793	2.1230	2.2598		2.2749	1.3885	3.2826	1.0856	3.3281	2.2071
C5	2.2357	3.2050	1.3885	2.2749		1.4368	2.2550	3.3447	1.0867	2.2640
C6	2.2357	3.2050	2.2749	1.3885	1.4368		3.3447	2.2550	2.2640	1.0867
H7	2.1526	2.5214	1.0856	3.2826	2.2550	3.3447		4.2468	2.7364	4.3758
H8	2.1526	2.5214	3.2826	1.0856	3.3447	2.2550	4.2468		4.3758	2.7364
H9	3.2853	4.2205	2.2071	3.3281	1.0867	2.2640	2.7364	4.3758		2.7456
H10	3.2853	4.2205	3.3281	2.2071	2.2640	1.0867	4.3758	2.7364	2.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.754	N1	C3	H7	121.231
N1	C4	C6	107.754	N1	C4	H8	121.231
H2	N1	C3	124.993	H2	N1	C4	124.993
C3	N1	C4	110.014	C3	C5	C6	107.239
C3	C5	H9	125.735	C4	C6	C5	107.239
C4	C6	H10	125.735	C5	C3	H7	131.015
C5	C6	H10	127.026	C6	C4	H8	131.015
C6	C5	H9	127.026

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP3=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: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)