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	hartrees
Energy at 0K	-209.680404
Energy at 298.15K
HF Energy	-208.831238
Nuclear repulsion energy	161.546878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3738	3513	82.97
2	A₁	3341	3140	0.09
3	A₁	3319	3120	0.60
4	A₁	1522	1430	6.28
5	A₁	1446	1359	4.38
6	A₁	1188	1116	2.46
7	A₁	1124	1057	4.04
8	A₁	1060	996	23.54
9	A₁	896	842	0.08
10	A₂	859	807	0.00
11	A₂	679	638	0.00
12	A₂	633	595	0.00
13	B₁	812	763	12.83
14	B₁	743	698	109.18
15	B₁	658	619	4.91
16	B₁	527	496	64.38
17	B₂	3332	3132	0.87
18	B₂	3310	3111	1.11
19	B₂	1576	1481	3.42
20	B₂	1507	1416	12.46
21	B₂	1316	1237	2.11
22	B₂	1191	1119	3.00
23	B₂	1081	1016	21.90
24	B₂	871	819	0.83

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.117
C3	1.119	0.334
C4	-1.119	0.334
C5	0.706	-0.982
C6	-0.706	-0.982
H7	2.101	0.771
H8	-2.101	0.771
H9	1.354	-1.841
H10	-1.354	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0036	1.3639	1.3639	2.2114	2.2114	2.1290	2.1290	3.2504	3.2504
H2	1.0036		2.1055	2.1055	3.1786	3.1786	2.4956	2.4956	4.1836	4.1836
C3	1.3639	2.1055		2.2376	1.3786	2.2498	1.0754	3.2497	2.1874	3.2933
C4	1.3639	2.1055	2.2376		2.2498	1.3786	3.2497	1.0754	3.2933	2.1874
C5	2.2114	3.1786	1.3786	2.2498		1.4127	2.2401	3.3099	1.0762	2.2327
C6	2.2114	3.1786	2.2498	1.3786	1.4127		3.3099	2.2401	2.2327	1.0762
H7	2.1290	2.4956	1.0754	3.2497	2.2401	3.3099		4.2026	2.7167	4.3318
H8	2.1290	2.4956	3.2497	1.0754	3.3099	2.2401	4.2026		4.3318	2.7167
H9	3.2504	4.1836	2.1874	3.2933	1.0762	2.2327	2.7167	4.3318		2.7088
H10	3.2504	4.1836	3.2933	2.1874	2.2327	1.0762	4.3318	2.7167	2.7088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.478	N1	C3	H7	121.116
N1	C4	C6	107.478	N1	C4	H8	121.116
H2	N1	C3	124.887	H2	N1	C4	124.887
C3	N1	C4	110.227	C3	C5	C6	107.409
C3	C5	H9	125.565	C4	C6	C5	107.409
C4	C6	H10	125.565	C5	C3	H7	131.406
C5	C6	H10	127.026	C6	C4	H8	131.406
C6	C5	H9	127.026

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)