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	hartrees
Energy at 0K	-210.197793
Energy at 298.15K
HF Energy	-210.197793
Nuclear repulsion energy	161.777027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3716	3560	70.08
2	A₁	3289	3151	0.02
3	A₁	3268	3131	2.14
4	A₁	1518	1454	10.40
5	A₁	1438	1378	3.12
6	A₁	1192	1142	2.99
7	A₁	1101	1055	8.52
8	A₁	1043	999	29.04
9	A₁	904	866	0.22
10	A₂	900	863	0.00
11	A₂	710	681	0.00
12	A₂	635	608	0.00
13	B₁	859	823	0.59
14	B₁	744	713	159.69
15	B₁	650	623	0.03
16	B₁	516	494	72.99
17	B₂	3283	3145	1.75
18	B₂	3257	3120	2.28
19	B₂	1590	1524	1.71
20	B₂	1472	1411	5.70
21	B₂	1317	1262	1.63
22	B₂	1168	1119	3.22
23	B₂	1075	1030	25.61
24	B₂	881	844	1.53

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.115
C3	1.117	0.331
C4	-1.117	0.331
C5	0.708	-0.977
C6	-0.708	-0.977
H7	2.102	0.763
H8	-2.102	0.763
H9	1.356	-1.838
H10	-1.356	-1.838

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0013	1.3642	1.3642	2.2080	2.2080	2.1314	2.1314	3.2480	3.2480
H2	1.0013		2.1053	2.1053	3.1726	3.1726	2.4998	2.4998	4.1788	4.1788
C3	1.3642	2.1053		2.2339	1.3703	2.2456	1.0758	3.2480	2.1814	3.2886
C4	1.3642	2.1053	2.2339		2.2456	1.3703	3.2480	1.0758	3.2886	2.1814
C5	2.2080	3.1726	1.3703	2.2456		1.4167	2.2294	3.3056	1.0766	2.2361
C6	2.2080	3.1726	2.2456	1.3703	1.4167		3.3056	2.2294	2.2361	1.0766
H7	2.1314	2.4998	1.0758	3.2480	2.2294	3.3056		4.2044	2.7054	4.3264
H8	2.1314	2.4998	3.2480	1.0758	3.3056	2.2294	4.2044		4.3264	2.7054
H9	3.2480	4.1788	2.1814	3.2886	1.0766	2.2361	2.7054	4.3264		2.7111
H10	3.2480	4.1788	3.2886	2.1814	2.2361	1.0766	4.3264	2.7054	2.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.694	N1	C3	H7	121.287
N1	C4	C6	107.694	N1	C4	H8	121.287
H2	N1	C3	125.040	H2	N1	C4	125.040
C3	N1	C4	109.920	C3	C5	C6	107.346
C3	C5	H9	125.701	C4	C6	C5	107.346
C4	C6	H10	125.701	C5	C3	H7	131.019
C5	C6	H10	126.953	C6	C4	H8	131.019
C6	C5	H9	126.953

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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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Number	Element	Mulliken
1	N	0.157
2	H	-0.006
3	C	-0.534
4	C	-0.534
5	C	-0.351
6	C	-0.351
7	H	0.492
8	H	0.492
9	H	0.319
10	H	0.319

<r²>	84.983
(<r²>)^1/2	9.219

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)