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	hartrees
Energy at 0K	-210.155170
Energy at 298.15K
HF Energy	-210.155170
Nuclear repulsion energy	159.865271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3563	3555	51.23
2	A₁	3195	3187	0.01
3	A₁	3174	3166	4.49
4	A₁	1447	1444	7.29
5	A₁	1367	1364	3.69
6	A₁	1134	1131	1.34
7	A₁	1064	1061	5.96
8	A₁	1004	1001	33.88
9	A₁	879	877	0.26
10	A₂	839	837	0.00
11	A₂	642	641	0.00
12	A₂	610	608	0.00
13	B₁	778	776	4.95
14	B₁	690	689	157.13
15	B₁	619	617	0.11
16	B₁	446	444	63.47
17	B₂	3190	3182	3.73
18	B₂	3163	3155	3.05
19	B₂	1521	1517	2.58
20	B₂	1390	1387	7.20
21	B₂	1276	1272	0.55
22	B₂	1127	1124	1.40
23	B₂	1036	1033	29.95
24	B₂	859	857	1.26

Atom	y (Å)	z (Å)
N1	0.000	1.129
H2	0.000	2.142
C3	1.134	0.333
C4	-1.134	0.333
C5	0.715	-0.988
C6	-0.715	-0.988
H7	2.125	0.768
H8	-2.125	0.768
H9	1.364	-1.857
H10	-1.364	-1.857

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0126	1.3855	1.3855	2.2350	2.2350	2.1555	2.1555	3.2828	3.2828
H2	1.0126		2.1349	2.1349	3.2108	3.2108	2.5303	2.5303	4.2249	4.2249
C3	1.3855	2.1349		2.2673	1.3857	2.2723	1.0828	3.2877	2.2017	3.3213
C4	1.3855	2.1349	2.2673		2.2723	1.3857	3.2877	1.0828	3.3213	2.2017
C5	2.2350	3.2108	1.3857	2.2723		1.4304	2.2524	3.3395	1.0840	2.2530
C6	2.2350	3.2108	2.2723	1.3857	1.4304		3.3395	2.2524	2.2530	1.0840
H7	2.1555	2.5303	1.0828	3.2877	2.2524	3.3395		4.2501	2.7334	4.3661
H8	2.1555	2.5303	3.2877	1.0828	3.3395	2.2524	4.2501		4.3661	2.7334
H9	3.2828	4.2249	2.2017	3.3213	1.0840	2.2530	2.7334	4.3661		2.7273
H10	3.2828	4.2249	3.3213	2.2017	2.2530	1.0840	4.3661	2.7334	2.7273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.513	N1	C3	H7	121.193
N1	C4	C6	107.513	N1	C4	H8	121.193
H2	N1	C3	125.089	H2	N1	C4	125.089
C3	N1	C4	109.821	C3	C5	C6	107.577
C3	C5	H9	125.681	C4	C6	C5	107.577
C4	C6	H10	125.681	C5	C3	H7	131.294
C5	C6	H10	126.742	C6	C4	H8	131.294
C6	C5	H9	126.742

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: BLYP/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	-0.173
2	H	0.230
3	C	-0.113
4	C	-0.113
5	C	-0.127
6	C	-0.127
7	H	0.105
8	H	0.105
9	H	0.107
10	H	0.107

<r²>	86.855
(<r²>)^1/2	9.320

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)