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	hartrees
Energy at 0K	-210.252327
Energy at 298.15K	-210.258447
HF Energy	-210.252327
Nuclear repulsion energy	161.264217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3551	65.29
2	A₁	3264	3158	0.02
3	A₁	3243	3138	2.82
4	A₁	1499	1450	9.90
5	A₁	1415	1369	3.59
6	A₁	1173	1135	2.17
7	A₁	1090	1054	8.11
8	A₁	1033	1000	30.84
9	A₁	903	873	0.26
10	A₂	894	865	0.00
11	A₂	702	680	0.00
12	A₂	631	610	0.00
13	B₁	851	823	0.74
14	B₁	737	713	156.96
15	B₁	643	622	0.00
16	B₁	498	482	73.18
17	B₂	3259	3153	2.14
18	B₂	3232	3127	2.58
19	B₂	1574	1523	1.51
20	B₂	1444	1397	6.52
21	B₂	1315	1273	0.90
22	B₂	1156	1118	1.88
23	B₂	1067	1033	25.86
24	B₂	881	853	1.49

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.123
C3	1.121	0.330
C4	-1.121	0.330
C5	0.713	-0.980
C6	-0.713	-0.980
H7	2.108	0.760
H8	-2.108	0.760
H9	1.358	-1.842
H10	-1.358	-1.842

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0031	1.3719	1.3719	2.2179	2.2179	2.1383	2.1383	3.2586	3.2586
H2	1.0031		2.1151	2.1151	3.1841	3.1841	2.5101	2.5101	4.1914	4.1914
C3	1.3719	2.1151		2.2430	1.3720	2.2543	1.0761	3.2578	2.1850	3.2961
C4	1.3719	2.1151	2.2430		2.2543	1.3720	3.2578	1.0761	3.2961	2.1850
C5	2.2179	3.1841	1.3720	2.2543		1.4265	2.2300	3.3146	1.0764	2.2432
C6	2.2179	3.1841	2.2543	1.3720	1.4265		3.3146	2.2300	2.2432	1.0764
H7	2.1383	2.5101	1.0761	3.2578	2.2300	3.3146		4.2156	2.7084	4.3338
H8	2.1383	2.5101	3.2578	1.0761	3.3146	2.2300	4.2156		4.3338	2.7084
H9	3.2586	4.1914	2.1850	3.2961	1.0764	2.2432	2.7084	4.3338		2.7152
H10	3.2586	4.1914	3.2961	2.1850	2.2432	1.0764	4.3338	2.7084	2.7152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.858	N1	C3	H7	121.264
N1	C4	C6	107.858	N1	C4	H8	121.264
H2	N1	C3	125.168	H2	N1	C4	125.168
C3	N1	C4	109.664	C3	C5	C6	107.310
C3	C5	H9	125.919	C4	C6	C5	107.310
C4	C6	H10	125.919	C5	C3	H7	130.877
C5	C6	H10	126.772	C6	C4	H8	130.877
C6	C5	H9	126.772

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYPultrafine/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	0.178
2	H	0.027
3	C	-0.647
4	C	-0.647
5	C	-0.343
6	C	-0.343
7	H	0.550
8	H	0.550
9	H	0.338
10	H	0.338

<r²>	85.657
(<r²>)^1/2	9.255

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)