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	hartrees
Energy at 0K	-210.022571
Energy at 298.15K
HF Energy	-210.022571
Nuclear repulsion energy	160.561109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3738	3738	69.99
2	A₁	3338	3338	0.75
3	A₁	3311	3311	2.01
4	A₁	1536	1536	10.87
5	A₁	1462	1462	6.58
6	A₁	1199	1199	3.51
7	A₁	1126	1126	9.23
8	A₁	1062	1062	31.35
9	A₁	929	929	0.65
10	A₂	965	965	0.00
11	A₂	753	753	0.00
12	A₂	648	648	0.00
13	B₁	907	907	7.72
14	B₁	775	775	106.66
15	B₁	655	655	17.87
16	B₁	640	640	166.83
17	B₂	3324	3324	4.70
18	B₂	3305	3305	1.05
19	B₂	1627	1627	9.09
20	B₂	1495	1495	12.38
21	B₂	1354	1354	1.11
22	B₂	1201	1201	3.33
23	B₂	1103	1103	23.73
24	B₂	907	907	1.43

Atom	y (Å)	z (Å)
N1	0.000	1.125
H2	0.000	2.130
C3	1.129	0.331
C4	-1.129	0.331
C5	0.714	-0.983
C6	-0.714	-0.983
H7	2.118	0.757
H8	-2.118	0.757
H9	1.357	-1.848
H10	-1.357	-1.848

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0050	1.3807	1.3807	2.2256	2.2256	2.1494	2.1494	3.2681	3.2681
H2	1.0050		2.1244	2.1244	3.1937	3.1937	2.5237	2.5237	4.2031	4.2031
C3	1.3807	2.1244		2.2586	1.3774	2.2636	1.0765	3.2749	2.1906	3.3056
C4	1.3807	2.1244	2.2586		2.2636	1.3774	3.2749	1.0765	3.3056	2.1906
C5	2.2256	3.1937	1.3774	2.2636		1.4287	2.2354	3.3238	1.0777	2.2445
C6	2.2256	3.1937	2.2636	1.3774	1.4287		3.3238	2.2354	2.2445	1.0777
H7	2.1494	2.5237	1.0765	3.2749	2.2354	3.3238		4.2353	2.7143	4.3427
H8	2.1494	2.5237	3.2749	1.0765	3.3238	2.2354	4.2353		4.3427	2.7143
H9	3.2681	4.2031	2.1906	3.3056	1.0777	2.2445	2.7143	4.3427		2.7133
H10	3.2681	4.2031	3.3056	2.1906	2.2445	1.0777	4.3427	2.7143	2.7133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.593	N1	C3	H7	121.527
N1	C4	C6	107.593	N1	C4	H8	121.527
H2	N1	C3	125.126	H2	N1	C4	125.126
C3	N1	C4	109.748	C3	C5	C6	107.533
C3	C5	H9	125.882	C4	C6	C5	107.533
C4	C6	H10	125.882	C5	C3	H7	130.880
C5	C6	H10	126.585	C6	C4	H8	130.880
C6	C5	H9	126.585

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/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	-0.725
2	H	0.348
3	C	0.067
4	C	0.067
5	C	-0.215
6	C	-0.215
7	H	0.179
8	H	0.179
9	H	0.157
10	H	0.157

<r²>	85.676
(<r²>)^1/2	9.256

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)