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	hartrees
Energy at 0K	-210.092196
Energy at 298.15K
HF Energy	-210.092196
Nuclear repulsion energy	161.564051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3722	3545	78.85
2	A₁	3296	3139	1.07
3	A₁	3259	3104	0.71
4	A₁	1530	1457	9.55
5	A₁	1442	1374	4.54
6	A₁	1198	1141	4.22
7	A₁	1107	1054	9.14
8	A₁	1049	999	22.87
9	A₁	899	856	0.21
10	A₂	908	864	0.00
11	A₂	714	680	0.00
12	A₂	636	605	0.00
13	B₁	854	814	7.07
14	B₁	758	721	102.84
15	B₁	651	620	0.46
16	B₁	514	490	77.39
17	B₂	3282	3126	4.28
18	B₂	3255	3100	0.03
19	B₂	1606	1530	5.20
20	B₂	1487	1416	8.11
21	B₂	1309	1247	2.47
22	B₂	1170	1114	3.03
23	B₂	1083	1032	20.29
24	B₂	874	832	1.26

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.119
C3	1.118	0.330
C4	-1.118	0.330
C5	0.710	-0.978
C6	-0.710	-0.978
H7	2.103	0.768
H8	-2.103	0.768
H9	1.358	-1.840
H10	-1.358	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0035	1.3663	1.3663	2.2108	2.2108	2.1313	2.1313	3.2524	3.2524
H2	1.0035		2.1094	2.1094	3.1775	3.1775	2.4994	2.4994	4.1853	4.1853
C3	1.3663	2.1094		2.2366	1.3708	2.2486	1.0773	3.2507	2.1836	3.2926
C4	1.3663	2.1094	2.2366		2.2486	1.3708	3.2507	1.0773	3.2926	2.1836
C5	2.2108	3.1775	1.3708	2.2486		1.4204	2.2335	3.3109	1.0779	2.2403
C6	2.2108	3.1775	2.2486	1.3708	1.4204		3.3109	2.2335	2.2403	1.0779
H7	2.1313	2.4994	1.0773	3.2507	2.2335	3.3109		4.2057	2.7123	4.3332
H8	2.1313	2.4994	3.2507	1.0773	3.3109	2.2335	4.2057		4.3332	2.7123
H9	3.2524	4.1853	2.1836	3.2926	1.0779	2.2403	2.7123	4.3332		2.7154
H10	3.2524	4.1853	3.2926	2.1836	2.2403	1.0779	4.3332	2.7123	2.7154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.746	N1	C3	H7	120.972
N1	C4	C6	107.746	N1	C4	H8	120.972
H2	N1	C3	125.067	H2	N1	C4	125.067
C3	N1	C4	109.866	C3	C5	C6	107.321
C3	C5	H9	125.762	C4	C6	C5	107.321
C4	C6	H10	125.762	C5	C3	H7	131.282
C5	C6	H10	126.917	C6	C4	H8	131.282
C6	C5	H9	126.917

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: M06-2X/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	-0.270
2	H	0.287
3	C	-0.095
4	C	-0.095
5	C	-0.171
6	C	-0.171
7	H	0.139
8	H	0.139
9	H	0.118
10	H	0.118

<r²>	84.691
(<r²>)^1/2	9.203

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)