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	hartrees
Energy at 0K	-209.831119
Energy at 298.15K
HF Energy	-208.891146
Nuclear repulsion energy	161.419597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3700	3700	83.35
2	A₁	3312	3312	0.02
3	A₁	3292	3292	0.96
4	A₁	1513	1513	7.40
5	A₁	1438	1438	3.44
6	A₁	1180	1180	2.09
7	A₁	1111	1111	5.14
8	A₁	1048	1048	27.41
9	A₁	894	894	0.18
10	A₂	874	874	0.00
11	A₂	689	689	0.00
12	A₂	627	627	0.00
13	B₁	834	834	4.73
14	B₁	741	741	158.21
15	B₁	654	654	1.41
16	B₁	508	508	64.45
17	B₂	3305	3305	0.83
18	B₂	3282	3282	1.53
19	B₂	1564	1564	1.54
20	B₂	1487	1487	10.29
21	B₂	1318	1318	1.20
22	B₂	1174	1174	2.53
23	B₂	1070	1070	24.74
24	B₂	871	871	1.17

Atom	y (Å)	z (Å)
N1	0.000	1.116
H2	0.000	2.119
C3	1.120	0.334
C4	-1.120	0.334
C5	0.707	-0.983
C6	-0.707	-0.983
H7	2.102	0.768
H8	-2.102	0.768
H9	1.354	-1.839
H10	-1.354	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0029	1.3661	1.3661	2.2143	2.2143	2.1304	2.1304	3.2505	3.2505
H2	1.0029		2.1071	2.1071	3.1809	3.1809	2.4985	2.4985	4.1831	4.1831
C3	1.3661	2.1071		2.2408	1.3801	2.2525	1.0729	3.2512	2.1859	3.2936
C4	1.3661	2.1071	2.2408		2.2525	1.3801	3.2512	1.0729	3.2936	2.1859
C5	2.2143	3.1809	1.3801	2.2525		1.4143	2.2380	3.3097	1.0736	2.2324
C6	2.2143	3.1809	2.2525	1.3801	1.4143		3.3097	2.2380	2.2324	1.0736
H7	2.1304	2.4985	1.0729	3.2512	2.2380	3.3097		4.2036	2.7118	4.3291
H8	2.1304	2.4985	3.2512	1.0729	3.3097	2.2380	4.2036		4.3291	2.7118
H9	3.2505	4.1831	2.1859	3.2936	1.0736	2.2324	2.7118	4.3291		2.7088
H10	3.2505	4.1831	3.2936	2.1859	2.2324	1.0736	4.3291	2.7118	2.7088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.476	N1	C3	H7	121.267
N1	C4	C6	107.476	N1	C4	H8	121.267
H2	N1	C3	124.900	H2	N1	C4	124.900
C3	N1	C4	110.199	C3	C5	C6	107.424
C3	C5	H9	125.498	C4	C6	C5	107.424
C4	C6	H10	125.498	C5	C3	H7	131.257
C5	C6	H10	127.078	C6	C4	H8	131.257
C6	C5	H9	127.078

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP2=FULL/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: MP2=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)