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	hartrees
Energy at 0K	-207.543722
Energy at 298.15K	-207.549497
HF Energy	-207.543722
Nuclear repulsion energy	158.428208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3786	3378	52.27
2	A₁	3533	3153	1.78
3	A₁	3503	3126	16.22
4	A₁	1611	1438	7.10
5	A₁	1514	1351	11.47
6	A₁	1225	1094	3.85
7	A₁	1145	1022	3.67
8	A₁	1088	971	12.47
9	A₁	920	821	0.00
10	A₂	940	839	0.00
11	A₂	741	661	0.00
12	A₂	645	576	0.00
13	B₁	894	798	1.34
14	B₁	766	684	47.31
15	B₁	642	573	7.86
16	B₁	424	378	72.07
17	B₂	3520	3141	20.62
18	B₂	3492	3117	4.15
19	B₂	1696	1513	8.17
20	B₂	1563	1394	6.41
21	B₂	1370	1222	2.23
22	B₂	1192	1064	1.22
23	B₂	1124	1003	13.73
24	B₂	909	811	0.50

Atom	y (Å)	z (Å)
N1	0.000	1.143
H2	0.000	2.185
C3	1.148	0.326
C4	-1.148	0.326
C5	0.719	-0.991
C6	-0.719	-0.991
H7	2.149	0.769
H8	-2.149	0.769
H9	1.366	-1.872
H10	-1.366	-1.872

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0424	1.4089	1.4089	2.2523	2.2523	2.1809	2.1809	3.3100	3.3100
H2	1.0424		2.1849	2.1849	3.2571	3.2571	2.5736	2.5736	4.2812	4.2812
C3	1.4089	2.1849		2.2963	1.3857	2.2857	1.0938	3.3262	2.2092	3.3398
C4	1.4089	2.1849	2.2963		2.2857	1.3857	3.3262	1.0938	3.3398	2.2092
C5	2.2523	3.2571	1.3857	2.2857		1.4389	2.2671	3.3649	1.0926	2.2638
C6	2.2523	3.2571	2.2857	1.3857	1.4389		3.3649	2.2671	2.2638	1.0926
H7	2.1809	2.5736	1.0938	3.3262	2.2671	3.3649		4.2971	2.7542	4.3960
H8	2.1809	2.5736	3.3262	1.0938	3.3649	2.2671	4.2971		4.3960	2.7542
H9	3.3100	4.2812	2.2092	3.3398	1.0926	2.2638	2.7542	4.3960		2.7319
H10	3.3100	4.2812	3.3398	2.2092	2.2638	1.0926	4.3960	2.7542	2.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.397	N1	C3	H7	120.734
N1	C4	C6	107.397	N1	C4	H8	120.734
H2	N1	C3	125.419	H2	N1	C4	125.419
C3	N1	C4	109.163	C3	C5	C6	108.022
C3	C5	H9	125.695	C4	C6	C5	108.022
C4	C6	H10	125.695	C5	C3	H7	131.870
C5	C6	H10	126.283	C6	C4	H8	131.870
C6	C5	H9	126.283

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/STO-3G

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	-0.263
2	H	0.223
3	C	-0.019
4	C	-0.019
5	C	-0.114
6	C	-0.114
7	H	0.081
8	H	0.081
9	H	0.073
10	H	0.073

<r²>	86.346
(<r²>)^1/2	9.292

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)