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	hartrees
Energy at 0K	-210.184228
Energy at 298.15K
HF Energy	-210.184228
Nuclear repulsion energy	161.075335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3689	3560	57.43
2	A₁	3274	3159	0.28
3	A₁	3252	3138	4.47
4	A₁	1507	1454	7.64
5	A₁	1419	1370	4.35
6	A₁	1175	1134	2.43
7	A₁	1100	1062	7.14
8	A₁	1039	1003	25.46
9	A₁	899	867	0.10
10	A₂	864	834	0.00
11	A₂	685	661	0.00
12	A₂	629	607	0.00
13	B₁	815	787	6.22
14	B₁	741	715	102.10
15	B₁	642	620	1.26
16	B₁	479	462	66.23
17	B₂	3267	3153	5.68
18	B₂	3241	3127	2.59
19	B₂	1582	1527	4.70
20	B₂	1457	1406	6.63
21	B₂	1310	1265	1.75
22	B₂	1166	1126	1.91
23	B₂	1074	1037	21.63
24	B₂	876	845	1.13

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.124
C3	1.123	0.331
C4	-1.123	0.331
C5	0.712	-0.981
C6	-0.712	-0.981
H7	2.108	0.768
H8	-2.108	0.768
H9	1.359	-1.845
H10	-1.359	-1.845

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0044	1.3721	1.3721	2.2178	2.2178	2.1374	2.1374	3.2608	3.2608
H2	1.0044		2.1154	2.1154	3.1855	3.1855	2.5064	2.5064	4.1948	4.1948
C3	1.3721	2.1154		2.2461	1.3753	2.2558	1.0781	3.2610	2.1887	3.3006
C4	1.3721	2.1154	2.2461		2.2558	1.3753	3.2610	1.0781	3.3006	2.1887
C5	2.2178	3.1855	1.3753	2.2558		1.4234	2.2389	3.3189	1.0792	2.2433
C6	2.2178	3.1855	2.2558	1.3753	1.4234		3.3189	2.2389	2.2433	1.0792
H7	2.1374	2.5064	1.0781	3.2610	2.2389	3.3189		4.2169	2.7189	4.3418
H8	2.1374	2.5064	3.2610	1.0781	3.3189	2.2389	4.2169		4.3418	2.7189
H9	3.2608	4.1948	2.1887	3.3006	1.0792	2.2433	2.7189	4.3418		2.7174
H10	3.2608	4.1948	3.3006	2.1887	2.2433	1.0792	4.3418	2.7189	2.7174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.659	N1	C3	H7	120.993
N1	C4	C6	107.659	N1	C4	H8	120.993
H2	N1	C3	125.064	H2	N1	C4	125.064
C3	N1	C4	109.871	C3	C5	C6	107.406
C3	C5	H9	125.757	C4	C6	C5	107.406
C4	C6	H10	125.757	C5	C3	H7	131.349
C5	C6	H10	126.837	C6	C4	H8	131.349
C6	C5	H9	126.837

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.214
2	H	0.260
3	C	-0.089
4	C	-0.089
5	C	-0.137
6	C	-0.137
7	H	0.113
8	H	0.113
9	H	0.090
10	H	0.090

<r²>	85.118
(<r²>)^1/2	9.226

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)