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	hartrees
Energy at 0K	-210.113492
Energy at 298.15K
HF Energy	-210.113492
Nuclear repulsion energy	160.614387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3626	3577	50.82
2	A₁	3218	3174	0.12
3	A₁	3198	3154	5.92
4	A₁	1465	1445	7.49
5	A₁	1387	1368	2.75
6	A₁	1158	1142	2.32
7	A₁	1075	1060	5.34
8	A₁	1013	999	29.62
9	A₁	889	877	0.25
10	A₂	846	834	0.00
11	A₂	651	642	0.00
12	A₂	615	606	0.00
13	B₁	796	785	2.85
14	B₁	701	692	149.08
15	B₁	628	619	0.01
16	B₁	459	453	60.47
17	B₂	3212	3168	6.12
18	B₂	3187	3143	2.95
19	B₂	1536	1515	2.00
20	B₂	1413	1394	5.82
21	B₂	1281	1263	0.83
22	B₂	1136	1120	1.86
23	B₂	1043	1029	25.97
24	B₂	872	860	1.13

Atom	y (Å)	z (Å)
N1	0.000	1.122
H2	0.000	2.128
C3	1.128	0.333
C4	-1.128	0.333
C5	0.712	-0.985
C6	-0.712	-0.985
H7	2.116	0.769
H8	-2.116	0.769
H9	1.360	-1.850
H10	-1.360	-1.850

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0058	1.3761	1.3761	2.2235	2.2235	2.1447	2.1447	3.2681	3.2681
H2	1.0058		2.1195	2.1195	3.1926	3.1926	2.5142	2.5142	4.2036	4.2036
C3	1.3761	2.1195		2.2551	1.3813	2.2629	1.0799	3.2722	2.1950	3.3097
C4	1.3761	2.1195	2.2551		2.2629	1.3813	3.2722	1.0799	3.3097	2.1950
C5	2.2235	3.1926	1.3813	2.2629		1.4247	2.2458	3.3274	1.0810	2.2461
C6	2.2235	3.1926	2.2629	1.3813	1.4247		3.3274	2.2458	2.2461	1.0810
H7	2.1447	2.5142	1.0799	3.2722	2.2458	3.3274		4.2310	2.7253	4.3520
H8	2.1447	2.5142	3.2722	1.0799	3.3274	2.2458	4.2310		4.3520	2.7253
H9	3.2681	4.2036	2.1950	3.3097	1.0810	2.2461	2.7253	4.3520		2.7209
H10	3.2681	4.2036	3.3097	2.1950	2.2461	1.0810	4.3520	2.7253	2.7209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.486	N1	C3	H7	121.207
N1	C4	C6	107.486	N1	C4	H8	121.207
H2	N1	C3	124.978	H2	N1	C4	124.978
C3	N1	C4	110.043	C3	C5	C6	107.493
C3	C5	H9	125.670	C4	C6	C5	107.493
C4	C6	H10	125.670	C5	C3	H7	131.308
C5	C6	H10	126.837	C6	C4	H8	131.308
C6	C5	H9	126.837

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/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	-0.106
2	H	0.152
3	C	-0.066
4	C	-0.066
5	C	-0.147
6	C	-0.147
7	H	0.105
8	H	0.105
9	H	0.085
10	H	0.085

<r²>	85.962
(<r²>)^1/2	9.272

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)