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	hartrees
Energy at 0K	-210.189609
Energy at 298.15K
HF Energy	-210.189609
Nuclear repulsion energy	161.634043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3718	3547	73.52
2	A₁	3296	3144	0.02
3	A₁	3275	3125	1.98
4	A₁	1520	1450	9.93
5	A₁	1440	1374	3.75
6	A₁	1191	1137	2.92
7	A₁	1106	1055	9.58
8	A₁	1046	998	32.93
9	A₁	907	866	0.36
10	A₂	892	851	0.00
11	A₂	698	666	0.00
12	A₂	633	604	0.00
13	B₁	840	802	1.82
14	B₁	734	700	164.77
15	B₁	646	617	0.15
16	B₁	493	471	72.79
17	B₂	3290	3139	1.60
18	B₂	3264	3114	2.38
19	B₂	1594	1521	3.29
20	B₂	1475	1407	6.71
21	B₂	1320	1259	1.70
22	B₂	1175	1121	3.49
23	B₂	1079	1029	30.51
24	B₂	884	843	1.70

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.118
C3	1.118	0.330
C4	-1.118	0.330
C5	0.709	-0.978
C6	-0.709	-0.978
H7	2.105	0.762
H8	-2.105	0.762
H9	1.355	-1.840
H10	-1.355	-1.840

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0028	1.3660	1.3660	2.2097	2.2097	2.1341	2.1341	3.2510	3.2510
H2	1.0028		2.1084	2.1084	3.1759	3.1759	2.5035	2.5035	4.1835	4.1835
C3	1.3660	2.1084		2.2364	1.3709	2.2472	1.0768	3.2517	2.1833	3.2908
C4	1.3660	2.1084	2.2364		2.2472	1.3709	3.2517	1.0768	3.2908	2.1833
C5	2.2097	3.1759	1.3709	2.2472		1.4176	2.2308	3.3081	1.0776	2.2370
C6	2.2097	3.1759	2.2472	1.3709	1.4176		3.3081	2.2308	2.2370	1.0776
H7	2.1341	2.5035	1.0768	3.2517	2.2308	3.3081		4.2094	2.7078	4.3294
H8	2.1341	2.5035	3.2517	1.0768	3.3081	2.2308	4.2094		4.3294	2.7078
H9	3.2510	4.1835	2.1833	3.2908	1.0776	2.2370	2.7078	4.3294		2.7110
H10	3.2510	4.1835	3.2908	2.1833	2.2370	1.0776	4.3294	2.7078	2.7110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.680	N1	C3	H7	121.308
N1	C4	C6	107.680	N1	C4	H8	121.308
H2	N1	C3	125.056	H2	N1	C4	125.056
C3	N1	C4	109.888	C3	C5	C6	107.376
C3	C5	H9	125.744	C4	C6	C5	107.376
C4	C6	H10	125.744	C5	C3	H7	131.012
C5	C6	H10	126.880	C6	C4	H8	131.012
C6	C5	H9	126.880

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: mPW1PW91/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	-0.126
2	H	0.240
3	C	-0.163
4	C	-0.163
5	C	-0.127
6	C	-0.127
7	H	0.115
8	H	0.115
9	H	0.118
10	H	0.118

<r²>	84.977
(<r²>)^1/2	9.218

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)