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	hartrees
Energy at 0K	-210.167024
Energy at 298.15K	-210.173168
HF Energy	-210.167024
Nuclear repulsion energy	161.574499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3722	3555	73.93
2	A₁	3300	3152	0.03
3	A₁	3274	3127	2.39
4	A₁	1526	1457	11.01
5	A₁	1438	1373	3.97
6	A₁	1191	1138	2.94
7	A₁	1105	1055	14.32
8	A₁	1040	993	29.98
9	A₁	909	868	0.27
10	A₂	909	868	0.00
11	A₂	704	672	0.00
12	A₂	635	607	0.00
13	B₁	857	819	4.26
14	B₁	739	705	159.01
15	B₁	646	617	0.01
16	B₁	503	480	82.33
17	B₂	3295	3147	1.69
18	B₂	3262	3115	3.05
19	B₂	1599	1527	3.16
20	B₂	1480	1413	7.31
21	B₂	1322	1263	2.01
22	B₂	1179	1126	3.45
23	B₂	1077	1028	29.75
24	B₂	888	848	1.75

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.117
C3	1.119	0.330
C4	-1.119	0.330
C5	0.709	-0.977
C6	-0.709	-0.977
H7	2.104	0.764
H8	-2.104	0.764
H9	1.355	-1.839
H10	-1.355	-1.839

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0025	1.3665	1.3665	2.2085	2.2085	2.1328	2.1328	3.2498	3.2498
H2	1.0025		2.1086	2.1086	3.1743	3.1743	2.5014	2.5014	4.1819	4.1819
C3	1.3665	2.1086		2.2372	1.3697	2.2464	1.0766	3.2515	2.1816	3.2900
C4	1.3665	2.1086	2.2372		2.2464	1.3697	3.2515	1.0766	3.2900	2.1816
C5	2.2085	3.1743	1.3697	2.2464		1.4171	2.2311	3.3076	1.0776	2.2367
C6	2.2085	3.1743	2.2464	1.3697	1.4171		3.3076	2.2311	2.2367	1.0776
H7	2.1328	2.5014	1.0766	3.2515	2.2311	3.3076		4.2076	2.7083	4.3291
H8	2.1328	2.5014	3.2515	1.0766	3.3076	2.2311	4.2076		4.3291	2.7083
H9	3.2498	4.1819	2.1816	3.2900	1.0776	2.2367	2.7083	4.3291		2.7108
H10	3.2498	4.1819	3.2900	2.1816	2.2367	1.0776	4.3291	2.7083	2.7108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.635	N1	C3	H7	121.163
N1	C4	C6	107.635	N1	C4	H8	121.163
H2	N1	C3	125.056	H2	N1	C4	125.056
C3	N1	C4	109.889	C3	C5	C6	107.421
C3	C5	H9	125.689	C4	C6	C5	107.421
C4	C6	H10	125.689	C5	C3	H7	131.202
C5	C6	H10	126.890	C6	C4	H8	131.202
C6	C5	H9	126.890

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/TZVP

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	-0.141
2	H	0.248
3	C	-0.172
4	C	-0.172
5	C	-0.146
6	C	-0.146
7	H	0.130
8	H	0.130
9	H	0.134
10	H	0.134

<r²>	85.032
(<r²>)^1/2	9.221

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)