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	hartrees
Energy at 0K	-210.169042
Energy at 298.15K
HF Energy	-210.169042
Nuclear repulsion energy	161.739317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3722	3722	72.77
2	A₁	3286	3286	0.01
3	A₁	3262	3262	2.72
4	A₁	1527	1527	11.30
5	A₁	1436	1436	3.42
6	A₁	1192	1192	2.79
7	A₁	1104	1104	13.35
8	A₁	1039	1039	26.53
9	A₁	905	905	0.14
10	A₂	916	916	0.00
11	A₂	709	709	0.00
12	A₂	634	634	0.00
13	B₁	868	868	3.31
14	B₁	745	745	153.76
15	B₁	648	648	0.00
16	B₁	510	510	81.51
17	B₂	3281	3281	2.16
18	B₂	3250	3250	2.88
19	B₂	1597	1597	1.76
20	B₂	1479	1479	6.32
21	B₂	1322	1322	1.99
22	B₂	1175	1175	3.32
23	B₂	1075	1075	25.23
24	B₂	882	882	1.64

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.117
C3	1.117	0.330
C4	-1.117	0.330
C5	0.710	-0.977
C6	-0.710	-0.977
H7	2.102	0.763
H8	-2.102	0.763
H9	1.357	-1.837
H10	-1.357	-1.837

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0023	1.3652	1.3652	2.2087	2.2087	2.1314	2.1314	3.2491	3.2491
H2	1.0023		2.1076	2.1076	3.1743	3.1743	2.5005	2.5005	4.1808	4.1808
C3	1.3652	2.1076		2.2339	1.3686	2.2458	1.0763	3.2481	2.1803	3.2890
C4	1.3652	2.1076	2.2339		2.2458	1.3686	3.2481	1.0763	3.2890	2.1803
C5	2.2087	3.1743	1.3686	2.2458		1.4192	2.2286	3.3066	1.0769	2.2389
C6	2.2087	3.1743	2.2458	1.3686	1.4192		3.3066	2.2286	2.2389	1.0769
H7	2.1314	2.5005	1.0763	3.2481	2.2286	3.3066		4.2043	2.7048	4.3278
H8	2.1314	2.5005	3.2481	1.0763	3.3066	2.2286	4.2043		4.3278	2.7048
H9	3.2491	4.1808	2.1803	3.2890	1.0769	2.2389	2.7048	4.3278		2.7147
H10	3.2491	4.1808	3.2890	2.1803	2.2389	1.0769	4.3278	2.7048	2.7147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.787	N1	C3	H7	121.160
N1	C4	C6	107.787	N1	C4	H8	121.160
H2	N1	C3	125.101	H2	N1	C4	125.101
C3	N1	C4	109.799	C3	C5	C6	107.313
C3	C5	H9	125.712	C4	C6	C5	107.313
C4	C6	H10	125.712	C5	C3	H7	131.053
C5	C6	H10	126.974	C6	C4	H8	131.053
C6	C5	H9	126.974

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.791
2	H	0.192
3	C	0.062
4	C	0.062
5	C	-0.065
6	C	-0.065
7	H	0.155
8	H	0.155
9	H	0.147
10	H	0.147

<r²>	85.007
(<r²>)^1/2	9.220

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)