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	hartrees
Energy at 0K	-210.176341
Energy at 298.15K
HF Energy	-210.176341
Nuclear repulsion energy	160.768586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3690	3545	54.58
2	A₁	3281	3152	0.16
3	A₁	3259	3131	5.77
4	A₁	1517	1458	9.44
5	A₁	1437	1381	4.46
6	A₁	1180	1134	2.71
7	A₁	1102	1058	7.80
8	A₁	1043	1002	26.34
9	A₁	899	864	0.15
10	A₂	877	843	0.00
11	A₂	679	653	0.00
12	A₂	630	605	0.00
13	B₁	825	793	3.49
14	B₁	734	706	110.54
15	B₁	641	616	0.94
16	B₁	459	441	77.71
17	B₂	3275	3147	6.95
18	B₂	3248	3120	3.20
19	B₂	1595	1532	4.11
20	B₂	1470	1413	7.31
21	B₂	1318	1267	1.87
22	B₂	1166	1120	2.31
23	B₂	1076	1034	22.77
24	B₂	876	842	1.31

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.129
C3	1.125	0.331
C4	-1.125	0.331
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.114	0.766
H8	-2.114	0.766
H9	1.361	-1.848
H10	-1.361	-1.848

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0067	1.3752	1.3752	2.2227	2.2227	2.1433	2.1433	3.2672	3.2672
H2	1.0067		2.1205	2.1205	3.1926	3.1926	2.5148	2.5148	4.2033	4.2033
C3	1.3752	2.1205		2.2503	1.3779	2.2595	1.0798	3.2677	2.1922	3.3061
C4	1.3752	2.1205	2.2503		2.2595	1.3779	3.2677	1.0798	3.3061	2.1922
C5	2.2227	3.1926	1.3779	2.2595		1.4250	2.2412	3.3236	1.0809	2.2465
C6	2.2227	3.1926	2.2595	1.3779	1.4250		3.3236	2.2412	2.2465	1.0809
H7	2.1433	2.5148	1.0798	3.2677	2.2412	3.3236		4.2271	2.7203	4.3480
H8	2.1433	2.5148	3.2677	1.0798	3.3236	2.2412	4.2271		4.3480	2.7203
H9	3.2672	4.2033	2.1922	3.3061	1.0809	2.2465	2.7203	4.3480		2.7218
H10	3.2672	4.2033	3.3061	2.1922	2.2465	1.0809	4.3480	2.7203	2.7218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.674	N1	C3	H7	121.160
N1	C4	C6	107.674	N1	C4	H8	121.160
H2	N1	C3	125.101	H2	N1	C4	125.101
C3	N1	C4	109.799	C3	C5	C6	107.426
C3	C5	H9	125.711	C4	C6	C5	107.426
C4	C6	H10	125.711	C5	C3	H7	131.166
C5	C6	H10	126.862	C6	C4	H8	131.166
C6	C5	H9	126.862

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYPultrafine/6-31G**

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	-0.485
2	H	0.261
3	C	0.070
4	C	0.070
5	C	-0.128
6	C	-0.128
7	H	0.095
8	H	0.095
9	H	0.075
10	H	0.075

<r²>	85.372
(<r²>)^1/2	9.240

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)