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	hartrees
Energy at 0K	-210.169361
Energy at 298.15K
HF Energy	-210.169361
Nuclear repulsion energy	161.539255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3691	3562	66.74
2	A₁	3272	3157	0.02
3	A₁	3251	3137	2.43
4	A₁	1506	1454	10.00
5	A₁	1427	1377	3.09
6	A₁	1183	1142	2.78
7	A₁	1095	1057	7.85
8	A₁	1037	1001	29.32
9	A₁	899	868	0.21
10	A₂	892	860	0.00
11	A₂	702	678	0.00
12	A₂	631	609	0.00
13	B₁	850	820	0.64
14	B₁	737	712	158.96
15	B₁	646	623	0.04
16	B₁	511	493	71.08
17	B₂	3265	3151	2.02
18	B₂	3240	3126	2.31
19	B₂	1579	1524	1.62
20	B₂	1460	1409	5.74
21	B₂	1309	1264	1.51
22	B₂	1161	1120	3.00
23	B₂	1069	1032	25.89
24	B₂	876	846	1.46

Atom	y (Å)	z (Å)
N1	0.000	1.116
H2	0.000	2.119
C3	1.119	0.331
C4	-1.119	0.331
C5	0.709	-0.979
C6	-0.709	-0.979
H7	2.105	0.763
H8	-2.105	0.763
H9	1.357	-1.840
H10	-1.357	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0029	1.3666	1.3666	2.2112	2.2112	2.1345	2.1345	3.2525	3.2525
H2	1.0029		2.1089	2.1089	3.1775	3.1775	2.5037	2.5037	4.1849	4.1849
C3	1.3666	2.1089		2.2378	1.3724	2.2488	1.0770	3.2531	2.1843	3.2929
C4	1.3666	2.1089	2.2378		2.2488	1.3724	3.2531	1.0770	3.2929	2.1843
C5	2.2112	3.1775	1.3724	2.2488		1.4182	2.2327	3.3100	1.0779	2.2383
C6	2.2112	3.1775	2.2488	1.3724	1.4182		3.3100	2.2327	2.2383	1.0779
H7	2.1345	2.5037	1.0770	3.2531	2.2327	3.3100		4.2106	2.7093	4.3319
H8	2.1345	2.5037	3.2531	1.0770	3.3100	2.2327	4.2106		4.3319	2.7093
H9	3.2525	4.1849	2.1843	3.2929	1.0779	2.2383	2.7093	4.3319		2.7135
H10	3.2525	4.1849	3.2929	2.1843	2.2383	1.0779	4.3319	2.7093	2.7135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.667	N1	C3	H7	121.284
N1	C4	C6	107.667	N1	C4	H8	121.284
H2	N1	C3	125.041	H2	N1	C4	125.041
C3	N1	C4	109.919	C3	C5	C6	107.374
C3	C5	H9	125.693	C4	C6	C5	107.374
C4	C6	H10	125.693	C5	C3	H7	131.049
C5	C6	H10	126.933	C6	C4	H8	131.049
C6	C5	H9	126.933

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3PW91/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	0.156
2	H	0.008
3	C	-0.577
4	C	-0.577
5	C	-0.371
6	C	-0.371
7	H	0.526
8	H	0.526
9	H	0.340
10	H	0.340

<r²>	85.177
(<r²>)^1/2	9.229

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)