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	hartrees
Energy at 0K	-210.072626
Energy at 298.15K	-210.078460
HF Energy	-210.072626
Nuclear repulsion energy	159.465077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3554	3525	33.76
2	A₁	3201	3175	0.06
3	A₁	3178	3152	9.88
4	A₁	1468	1456	7.76
5	A₁	1390	1378	4.20
6	A₁	1142	1133	1.88
7	A₁	1074	1065	5.22
8	A₁	1013	1005	25.48
9	A₁	873	866	0.06
10	A₂	828	822	0.00
11	A₂	625	620	0.00
12	A₂	608	604	0.00
13	B₁	772	766	11.10
14	B₁	698	692	100.24
15	B₁	620	615	2.12
16	B₁	409	406	67.71
17	B₂	3196	3170	11.52
18	B₂	3167	3141	4.04
19	B₂	1543	1531	3.47
20	B₂	1417	1406	6.87
21	B₂	1281	1271	1.52
22	B₂	1136	1126	1.47
23	B₂	1045	1036	21.94
24	B₂	852	845	0.91

Atom	y (Å)	z (Å)
N1	0.000	1.134
H2	0.000	2.149
C3	1.133	0.334
C4	-1.133	0.334
C5	0.720	-0.992
C6	-0.720	-0.992
H7	2.130	0.771
H8	-2.130	0.771
H9	1.371	-1.865
H10	-1.371	-1.865

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0154	1.3873	1.3873	2.2445	2.2445	2.1604	2.1604	3.2971	3.2971
H2	1.0154		2.1401	2.1401	3.2228	3.2228	2.5366	2.5366	4.2416	4.2416
C3	1.3873	2.1401		2.2670	1.3890	2.2790	1.0881	3.2925	2.2115	3.3326
C4	1.3873	2.1401	2.2670		2.2790	1.3890	3.2925	1.0881	3.3326	2.2115
C5	2.2445	3.2228	1.3890	2.2790		1.4401	2.2578	3.3514	1.0887	2.2658
C6	2.2445	3.2228	2.2790	1.3890	1.4401		3.3514	2.2578	2.2658	1.0887
H7	2.1604	2.5366	1.0881	3.2925	2.2578	3.3514		4.2596	2.7433	4.3823
H8	2.1604	2.5366	3.2925	1.0881	3.3514	2.2578	4.2596		4.3823	2.7433
H9	3.2971	4.2416	2.2115	3.3326	1.0887	2.2658	2.7433	4.3823		2.7419
H10	3.2971	4.2416	3.3326	2.2115	2.2658	1.0887	4.3823	2.7433	2.7419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.892	N1	C3	H7	121.083
N1	C4	C6	107.892	N1	C4	H8	121.083
H2	N1	C3	125.209	H2	N1	C4	125.209
C3	N1	C4	109.581	C3	C5	C6	107.317
C3	C5	H9	125.965	C4	C6	C5	107.317
C4	C6	H10	125.965	C5	C3	H7	131.024
C5	C6	H10	126.718	C6	C4	H8	131.024
C6	C5	H9	126.718

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: BLYP/6-31G*

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	-0.500
2	H	0.304
3	C	0.035
4	C	0.035
5	C	-0.140
6	C	-0.140
7	H	0.111
8	H	0.111
9	H	0.091
10	H	0.091

<r²>	86.557
(<r²>)^1/2	9.304

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)