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	hartrees
Energy at 0K	-209.583715
Energy at 298.15K
HF Energy	-208.827689
Nuclear repulsion energy	160.984030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3805	3545	80.74
2	A₁	3373	3142	0.09
3	A₁	3351	3122	3.46
4	A₁	1559	1452	16.53
5	A₁	1476	1375	4.94
6	A₁	1202	1120	2.72
7	A₁	1126	1049	12.45
8	A₁	1067	994	31.42
9	A₁	913	851	0.62
10	A₂	811	756	0.00
11	A₂	683	636	0.00
12	A₂	586	545	0.00
13	B₁	811	755	4.50
14	B₁	729	679	197.08
15	B₁	627	584	1.00
16	B₁	426	397	78.05
17	B₂	3367	3136	4.10
18	B₂	3339	3111	2.72
19	B₂	1633	1522	1.26
20	B₂	1528	1424	14.88
21	B₂	1359	1266	1.21
22	B₂	1201	1118	1.70
23	B₂	1103	1028	23.12
24	B₂	892	831	1.95

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.123
C3	1.124	0.332
C4	-1.124	0.332
C5	0.713	-0.983
C6	-0.713	-0.983
H7	2.107	0.763
H8	-2.107	0.763
H9	1.358	-1.843
H10	-1.358	-1.843

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0014	1.3737	1.3737	2.2220	2.2220	2.1373	2.1373	3.2604	3.2604
H2	1.0014		2.1148	2.1148	3.1866	3.1866	2.5076	2.5076	4.1916	4.1916
C3	1.3737	2.1148		2.2476	1.3771	2.2586	1.0739	3.2596	2.1866	3.2995
C4	1.3737	2.1148	2.2476		2.2586	1.3771	3.2596	1.0739	3.2995	2.1866
C5	2.2220	3.1866	1.3771	2.2586		1.4259	2.2345	3.3169	1.0748	2.2424
C6	2.2220	3.1866	2.2586	1.3771	1.4259		3.3169	2.2345	2.2424	1.0748
H7	2.1373	2.5076	1.0739	3.2596	2.2345	3.3169		4.2141	2.7114	4.3357
H8	2.1373	2.5076	3.2596	1.0739	3.3169	2.2345	4.2141		4.3357	2.7114
H9	3.2604	4.1916	2.1866	3.2995	1.0748	2.2424	2.7114	4.3357		2.7163
H10	3.2604	4.1916	3.2995	2.1866	2.2424	1.0748	4.3357	2.7114	2.7163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.751	N1	C3	H7	121.178
N1	C4	C6	107.751	N1	C4	H8	121.178
H2	N1	C3	125.109	H2	N1	C4	125.109
C3	N1	C4	109.782	C3	C5	C6	107.358
C3	C5	H9	125.752	C4	C6	C5	107.358
C4	C6	H10	125.752	C5	C3	H7	131.072
C5	C6	H10	126.890	C6	C4	H8	131.072
C6	C5	H9	126.890

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)