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	hartrees
Energy at 0K	-210.200521
Energy at 298.15K	-210.206561
HF Energy	-210.200521
Nuclear repulsion energy	160.553307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3673	3536	58.79
2	A₁	3287	3164	0.04
3	A₁	3265	3143	6.27
4	A₁	1506	1450	12.31
5	A₁	1433	1379	2.96
6	A₁	1172	1128	2.13
7	A₁	1102	1061	6.92
8	A₁	1042	1003	34.21
9	A₁	886	852	0.33
10	A₂	874	841	0.00
11	A₂	677	651	0.00
12	A₂	619	596	0.00
13	B₁	824	793	3.45
14	B₁	730	703	188.10
15	B₁	632	609	0.87
16	B₁	481	463	72.49
17	B₂	3282	3159	5.75
18	B₂	3253	3131	3.44
19	B₂	1579	1520	1.51
20	B₂	1461	1407	7.88
21	B₂	1313	1264	1.37
22	B₂	1167	1123	2.39
23	B₂	1073	1033	29.60
24	B₂	865	832	1.79

Atom	y (Å)	z (Å)
N1	0.000	1.126
H2	0.000	2.134
C3	1.126	0.332
C4	-1.126	0.332
C5	0.716	-0.986
C6	-0.716	-0.986
H7	2.115	0.767
H8	-2.115	0.767
H9	1.363	-1.852
H10	-1.363	-1.852

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0085	1.3774	1.3774	2.2297	2.2297	2.1455	2.1455	3.2748	3.2748
H2	1.0085		2.1245	2.1245	3.2012	3.2012	2.5185	2.5185	4.2128	4.2128
C3	1.3774	2.1245		2.2523	1.3810	2.2652	1.0806	3.2705	2.1975	3.3118
C4	1.3774	2.1245	2.2523		2.2652	1.3810	3.2705	1.0806	3.3118	2.1975
C5	2.2297	3.2012	1.3810	2.2652		1.4314	2.2435	3.3301	1.0812	2.2519
C6	2.2297	3.2012	2.2652	1.3810	1.4314		3.3301	2.2435	2.2519	1.0812
H7	2.1455	2.5185	1.0806	3.2705	2.2435	3.3301		4.2308	2.7254	4.3543
H8	2.1455	2.5185	3.2705	1.0806	3.3301	2.2435	4.2308		4.3543	2.7254
H9	3.2748	4.2128	2.1975	3.3118	1.0812	2.2519	2.7254	4.3543		2.7259
H10	3.2748	4.2128	3.3118	2.1975	2.2519	1.0812	4.3543	2.7254	2.7259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.866	N1	C3	H7	121.121
N1	C4	C6	107.866	N1	C4	H8	121.121
H2	N1	C3	125.155	H2	N1	C4	125.155
C3	N1	C4	109.690	C3	C5	C6	107.289
C3	C5	H9	125.939	C4	C6	C5	107.289
C4	C6	H10	125.939	C5	C3	H7	131.014
C5	C6	H10	126.771	C6	C4	H8	131.014
C6	C5	H9	126.771

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: TPSSh/6-31+G**

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	-0.244
2	H	0.312
3	C	-0.261
4	C	-0.261
5	C	-0.071
6	C	-0.071
7	H	0.153
8	H	0.153
9	H	0.145
10	H	0.145

<r²>	86.078
(<r²>)^1/2	9.278

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)