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	hartrees
Energy at 0K	-208.885453
Energy at 298.15K	-208.891837
HF Energy	-208.885453
Nuclear repulsion energy	162.620193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3915	3563	89.57
2	A₁	3406	3100	0.34
3	A₁	3383	3079	5.96
4	A₁	1630	1484	12.72
5	A₁	1526	1389	6.73
6	A₁	1253	1140	2.30
7	A₁	1147	1044	26.96
8	A₁	1098	999	26.39
9	A₁	965	879	0.77
10	A₂	1002	912	0.00
11	A₂	815	741	0.00
12	A₂	676	615	0.00
13	B₁	978	890	0.00
14	B₁	830	755	157.59
15	B₁	684	622	0.78
16	B₁	502	457	94.07
17	B₂	3399	3094	8.87
18	B₂	3371	3068	3.92
19	B₂	1719	1565	6.70
20	B₂	1573	1431	7.25
21	B₂	1429	1300	0.69
22	B₂	1237	1126	0.91
23	B₂	1153	1049	19.70
24	B₂	944	859	2.79

Atom	y (Å)	z (Å)
N1	0.000	1.111
H2	0.000	2.099
C3	1.110	0.326
C4	-1.110	0.326
C5	0.712	-0.970
C6	-0.712	-0.970
H7	2.090	0.751
H8	-2.090	0.751
H9	1.356	-1.824
H10	-1.356	-1.824

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9884	1.3592	1.3592	2.1995	2.1995	2.1206	2.1206	3.2327	3.2327
H2	0.9884		2.0919	2.0919	3.1509	3.1509	2.4870	2.4870	4.1508	4.1508
C3	1.3592	2.0919		2.2193	1.3556	2.2360	1.0684	3.2276	2.1639	3.2710
C4	1.3592	2.0919	2.2193		2.2360	1.3556	3.2276	1.0684	3.2710	2.1639
C5	2.1995	3.1509	1.3556	2.2360		1.4247	2.2045	3.2886	1.0690	2.2372
C6	2.1995	3.1509	2.2360	1.3556	1.4247		3.2886	2.2045	2.2372	1.0690
H7	2.1206	2.4870	1.0684	3.2276	2.2045	3.2886		4.1797	2.6777	4.3013
H8	2.1206	2.4870	3.2276	1.0684	3.2886	2.2045	4.1797		4.3013	2.6777
H9	3.2327	4.1508	2.1639	3.2710	1.0690	2.2372	2.6777	4.3013		2.7110
H10	3.2327	4.1508	3.2710	2.1639	2.2372	1.0690	4.3013	2.6777	2.7110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.227	N1	C3	H7	121.286
N1	C4	C6	108.227	N1	C4	H8	121.286
H2	N1	C3	125.270	H2	N1	C4	125.270
C3	N1	C4	109.460	C3	C5	C6	107.043
C3	C5	H9	125.968	C4	C6	C5	107.043
C4	C6	H10	125.968	C5	C3	H7	130.487
C5	C6	H10	126.989	C6	C4	H8	130.487
C6	C5	H9	126.989

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/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	-0.063
2	H	0.186
3	C	-0.177
4	C	-0.177
5	C	-0.214
6	C	-0.214
7	H	0.164
8	H	0.164
9	H	0.166
10	H	0.166

	x	y	z	Total
	0.000	0.000	1.908	1.908
CHELPG
AIM	0.000	0.000	2.071	2.071
ESP	0.000	0.000	1.892	1.892

<r²>	84.291
(<r²>)^1/2	9.181

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)