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	hartrees
Energy at 0K	-210.243719
Energy at 298.15K
HF Energy	-210.243719
Nuclear repulsion energy	161.104800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3671	3537	66.85
2	A₁	3270	3150	0.03
3	A₁	3249	3131	2.97
4	A₁	1500	1445	8.96
5	A₁	1417	1366	4.20
6	A₁	1173	1130	2.07
7	A₁	1093	1053	8.85
8	A₁	1035	997	34.25
9	A₁	905	872	0.39
10	A₂	885	852	0.00
11	A₂	688	662	0.00
12	A₂	629	606	0.00
13	B₁	829	799	2.22
14	B₁	725	699	161.79
15	B₁	638	615	0.03
16	B₁	474	456	73.63
17	B₂	3264	3145	2.43
18	B₂	3239	3120	2.75
19	B₂	1577	1520	3.20
20	B₂	1447	1394	7.44
21	B₂	1316	1268	0.91
22	B₂	1162	1119	2.09
23	B₂	1070	1031	30.03
24	B₂	884	852	1.64

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.125
C3	1.124	0.330
C4	-1.124	0.330
C5	0.711	-0.981
C6	-0.711	-0.981
H7	2.110	0.762
H8	-2.110	0.762
H9	1.357	-1.843
H10	-1.357	-1.843

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0050	1.3732	1.3732	2.2176	2.2176	2.1404	2.1404	3.2593	3.2593
H2	1.0050		2.1173	2.1173	3.1859	3.1859	2.5123	2.5123	4.1940	4.1940
C3	1.3732	2.1173		2.2470	1.3742	2.2549	1.0768	3.2624	2.1863	3.2982
C4	1.3732	2.1173	2.2470		2.2549	1.3742	3.2624	1.0768	3.2982	2.1863
C5	2.2176	3.1859	1.3742	2.2549		1.4223	2.2344	3.3159	1.0778	2.2408
C6	2.2176	3.1859	2.2549	1.3742	1.4223		3.3159	2.2344	2.2408	1.0778
H7	2.1404	2.5123	1.0768	3.2624	2.2344	3.3159		4.2205	2.7119	4.3367
H8	2.1404	2.5123	3.2624	1.0768	3.3159	2.2344	4.2205		4.3367	2.7119
H9	3.2593	4.1940	2.1863	3.2982	1.0778	2.2408	2.7119	4.3367		2.7137
H10	3.2593	4.1940	3.2982	2.1863	2.2408	1.0778	4.3367	2.7119	2.7137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.638	N1	C3	H7	121.292
N1	C4	C6	107.638	N1	C4	H8	121.292
H2	N1	C3	125.099	H2	N1	C4	125.099
C3	N1	C4	109.801	C3	C5	C6	107.461
C3	C5	H9	125.732	C4	C6	C5	107.461
C4	C6	H10	125.732	C5	C3	H7	131.069
C5	C6	H10	126.806	C6	C4	H8	131.069
C6	C5	H9	126.806

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYPultrafine/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	-0.165
2	H	0.236
3	C	-0.136
4	C	-0.136
5	C	-0.135
6	C	-0.135
7	H	0.116
8	H	0.116
9	H	0.119
10	H	0.119

<r²>	85.651
(<r²>)^1/2	9.255

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)