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	hartrees
Energy at 0K	-210.179514
Energy at 298.15K
HF Energy	-210.179514
Nuclear repulsion energy	161.754667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3726	3559	72.79
2	A₁	3299	3151	0.03
3	A₁	3272	3126	2.53
4	A₁	1528	1460	9.67
5	A₁	1437	1373	3.44
6	A₁	1193	1140	2.88
7	A₁	1103	1054	13.39
8	A₁	1038	991	26.51
9	A₁	906	865	0.14
10	A₂	912	871	0.00
11	A₂	708	676	0.00
12	A₂	636	607	0.00
13	B₁	865	827	3.84
14	B₁	745	712	148.77
15	B₁	650	621	0.07
16	B₁	511	488	78.99
17	B₂	3294	3146	1.86
18	B₂	3260	3114	2.98
19	B₂	1598	1527	2.73
20	B₂	1483	1417	6.04
21	B₂	1322	1262	1.94
22	B₂	1175	1123	3.18
23	B₂	1074	1026	25.86
24	B₂	885	846	1.56

Atom	y (Å)	z (Å)
N1	0.000	1.114
H2	0.000	2.116
C3	1.117	0.330
C4	-1.117	0.330
C5	0.709	-0.977
C6	-0.709	-0.977
H7	2.102	0.763
H8	-2.102	0.763
H9	1.357	-1.837
H10	-1.357	-1.837

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0012	1.3649	1.3649	2.2086	2.2086	2.1313	2.1313	3.2489	3.2489
H2	1.0012		2.1062	2.1062	3.1730	3.1730	2.4998	2.4998	4.1795	4.1795
C3	1.3649	2.1062		2.2337	1.3689	2.2458	1.0762	3.2479	2.1806	3.2889
C4	1.3649	2.1062	2.2337		2.2458	1.3689	3.2479	1.0762	3.2889	2.1806
C5	2.2086	3.1730	1.3689	2.2458		1.4189	2.2285	3.3063	1.0768	2.2384
C6	2.2086	3.1730	2.2458	1.3689	1.4189		3.3063	2.2285	2.2384	1.0768
H7	2.1313	2.4998	1.0762	3.2479	2.2285	3.3063		4.2042	2.7048	4.3274
H8	2.1313	2.4998	3.2479	1.0762	3.3063	2.2285	4.2042		4.3274	2.7048
H9	3.2489	4.1795	2.1806	3.2889	1.0768	2.2384	2.7048	4.3274		2.7140
H10	3.2489	4.1795	3.2889	2.1806	2.2384	1.0768	4.3274	2.7048	2.7140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.776	N1	C3	H7	121.193
N1	C4	C6	107.776	N1	C4	H8	121.193
H2	N1	C3	125.088	H2	N1	C4	125.088
C3	N1	C4	109.824	C3	C5	C6	107.312
C3	C5	H9	125.722	C4	C6	C5	107.312
C4	C6	H10	125.722	C5	C3	H7	131.031
C5	C6	H10	126.965	C6	C4	H8	131.031
C6	C5	H9	126.965

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.112
2	H	0.130
3	C	-0.084
4	C	-0.084
5	C	-0.189
6	C	-0.189
7	H	0.138
8	H	0.138
9	H	0.126
10	H	0.126

<r²>	84.880
(<r²>)^1/2	9.213

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)