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	hartrees
Energy at 0K	-210.158782
Energy at 298.15K
HF Energy	-210.158782
Nuclear repulsion energy	161.627147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3700	3536	84.47
2	A₁	3281	3136	0.13
3	A₁	3253	3109	0.30
4	A₁	1518	1451	12.83
5	A₁	1435	1371	3.32
6	A₁	1193	1140	3.76
7	A₁	1096	1047	11.28
8	A₁	1041	995	26.76
9	A₁	899	859	0.36
10	A₂	920	880	0.00
11	A₂	721	689	0.00
12	A₂	634	606	0.00
13	B₁	876	837	2.72
14	B₁	754	720	147.62
15	B₁	647	619	0.02
16	B₁	517	495	82.87
17	B₂	3269	3124	1.44
18	B₂	3249	3105	0.62
19	B₂	1595	1525	1.68
20	B₂	1468	1403	7.05
21	B₂	1311	1253	1.51
22	B₂	1160	1109	2.94
23	B₂	1075	1028	22.93
24	B₂	878	839	1.61

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.119
C3	1.118	0.330
C4	-1.118	0.330
C5	0.710	-0.978
C6	-0.710	-0.978
H7	2.103	0.763
H8	-2.103	0.763
H9	1.357	-1.838
H10	-1.357	-1.838

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0031	1.3668	1.3668	2.2103	2.2103	2.1323	2.1323	3.2500	3.2500
H2	1.0031		2.1098	2.1098	3.1767	3.1767	2.5021	2.5021	4.1825	4.1825
C3	1.3668	2.1098		2.2368	1.3698	2.2477	1.0755	3.2502	2.1803	3.2901
C4	1.3668	2.1098	2.2368		2.2477	1.3698	3.2502	1.0755	3.2901	2.1803
C5	2.2103	3.1767	1.3698	2.2477		1.4198	2.2292	3.3077	1.0762	2.2387
C6	2.2103	3.1767	2.2477	1.3698	1.4198		3.3077	2.2292	2.2387	1.0762
H7	2.1323	2.5021	1.0755	3.2502	2.2292	3.3077		4.2057	2.7050	4.3281
H8	2.1323	2.5021	3.2502	1.0755	3.3077	2.2292	4.2057		4.3281	2.7050
H9	3.2500	4.1825	2.1803	3.2901	1.0762	2.2387	2.7050	4.3281		2.7143
H10	3.2500	4.1825	3.2901	2.1803	2.2387	1.0762	4.3281	2.7050	2.7143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.743	N1	C3	H7	121.166
N1	C4	C6	107.743	N1	C4	H8	121.166
H2	N1	C3	125.094	H2	N1	C4	125.094
C3	N1	C4	109.813	C3	C5	C6	107.350
C3	C5	H9	125.678	C4	C6	C5	107.350
C4	C6	H10	125.678	C5	C3	H7	131.091
C5	C6	H10	126.972	C6	C4	H8	131.091
C6	C5	H9	126.972

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/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	0.079
2	H	0.118
3	C	-0.572
4	C	-0.572
5	C	-0.264
6	C	-0.264
7	H	0.526
8	H	0.526
9	H	0.212
10	H	0.212

<r²>	85.237
(<r²>)^1/2	9.232

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)