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	hartrees
Energy at 0K	-209.911999
Energy at 298.15K
HF Energy	-208.881137
Nuclear repulsion energy	160.934948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3696	3696
2	A₁	3280	3280
3	A₁	3259	3259
4	A₁	1500	1500
5	A₁	1420	1420
6	A₁	1164	1164
7	A₁	1097	1097
8	A₁	1035	1035
9	A₁	888	888
10	A₂	867	867
11	A₂	684	684
12	A₂	617	617
13	B₁	828	828
14	B₁	726	726
15	B₁	637	637
16	B₁	470	470
17	B₂	3273	3273
18	B₂	3248	3248
19	B₂	1558	1558
20	B₂	1459	1459
21	B₂	1309	1309
22	B₂	1161	1161
23	B₂	1062	1062
24	B₂	855	855

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.125
C3	1.124	0.333
C4	-1.124	0.333
C5	0.712	-0.984
C6	-0.712	-0.984
H7	2.108	0.770
H8	-2.108	0.770
H9	1.360	-1.845
H10	-1.360	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0048	1.3717	1.3717	2.2210	2.2210	2.1374	2.1374	3.2622	3.2622
H2	1.0048		2.1149	2.1149	3.1892	3.1892	2.5064	2.5064	4.1965	4.1965
C3	1.3717	2.1149		2.2470	1.3800	2.2587	1.0774	3.2613	2.1911	3.3033
C4	1.3717	2.1149	2.2470		2.2587	1.3800	3.2613	1.0774	3.3033	2.1911
C5	2.2210	3.1892	1.3800	2.2587		1.4230	2.2420	3.3208	1.0780	2.2432
C6	2.2210	3.1892	2.2587	1.3800	1.4230		3.3208	2.2420	2.2432	1.0780
H7	2.1374	2.5064	1.0774	3.2613	2.2420	3.3208		4.2169	2.7200	4.3436
H8	2.1374	2.5064	3.2613	1.0774	3.3208	2.2420	4.2169		4.3436	2.7200
H9	3.2622	4.1965	2.1911	3.3033	1.0780	2.2432	2.7200	4.3436		2.7196
H10	3.2622	4.1965	3.3033	2.1911	2.2432	1.0780	4.3436	2.7200	2.7196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.638	N1	C3	H7	121.086
N1	C4	C6	107.638	N1	C4	H8	121.086
H2	N1	C3	125.009	H2	N1	C4	125.009
C3	N1	C4	109.982	C3	C5	C6	107.371
C3	C5	H9	125.662	C4	C6	C5	107.371
C4	C6	H10	125.662	C5	C3	H7	131.276
C5	C6	H10	126.967	C6	C4	H8	131.276
C6	C5	H9	126.967

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

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: MP4=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)