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	hartrees
Energy at 0K	-210.198168
Energy at 298.15K
HF Energy	-210.198168
Nuclear repulsion energy	160.389387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3667	3559	65.43
2	A₁	3272	3175	0.02
3	A₁	3250	3154	2.77
4	A₁	1494	1449	10.84
5	A₁	1419	1377	2.62
6	A₁	1172	1137	2.58
7	A₁	1085	1053	7.64
8	A₁	1028	998	31.15
9	A₁	894	868	0.22
10	A₂	863	838	0.00
11	A₂	694	674	0.00
12	A₂	626	607	0.00
13	B₁	828	803	0.00
14	B₁	727	706	166.80
15	B₁	639	620	0.03
16	B₁	511	496	68.97
17	B₂	3267	3170	1.97
18	B₂	3239	3143	2.75
19	B₂	1569	1522	1.26
20	B₂	1452	1409	5.70
21	B₂	1300	1262	1.34
22	B₂	1149	1115	2.67
23	B₂	1060	1028	26.31
24	B₂	873	847	1.46

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.131
C3	1.127	0.334
C4	-1.127	0.334
C5	0.714	-0.986
C6	-0.714	-0.986
H7	2.120	0.769
H8	-2.120	0.769
H9	1.366	-1.854
H10	-1.366	-1.854

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0081	1.3764	1.3764	2.2267	2.2267	2.1496	2.1496	3.2756	3.2756
H2	1.0081		2.1221	2.1221	3.1980	3.1980	2.5201	2.5201	4.2129	4.2129
C3	1.3764	2.1221		2.2548	1.3826	2.2654	1.0843	3.2768	2.2004	3.3170
C4	1.3764	2.1221	2.2548		2.2654	1.3826	3.2768	1.0843	3.3170	2.2004
C5	2.2267	3.1980	1.3826	2.2654		1.4282	2.2490	3.3338	1.0856	2.2541
C6	2.2267	3.1980	2.2654	1.3826	1.4282		3.3338	2.2490	2.2541	1.0856
H7	2.1496	2.5201	1.0843	3.2768	2.2490	3.3338		4.2406	2.7294	4.3631
H8	2.1496	2.5201	3.2768	1.0843	3.3338	2.2490	4.2406		4.3631	2.7294
H9	3.2756	4.2129	2.2004	3.3170	1.0856	2.2541	2.7294	4.3631		2.7323
H10	3.2756	4.2129	3.3170	2.2004	2.2541	1.0856	4.3631	2.7294	2.7323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.617	N1	C3	H7	121.295
N1	C4	C6	107.617	N1	C4	H8	121.295
H2	N1	C3	125.010	H2	N1	C4	125.010
C3	N1	C4	109.981	C3	C5	C6	107.392
C3	C5	H9	125.695	C4	C6	C5	107.392
C4	C6	H10	125.695	C5	C3	H7	131.087
C5	C6	H10	126.913	C6	C4	H8	131.087
C6	C5	H9	126.913

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.013
2	H	-0.184
3	C	0.220
4	C	0.220
5	C	1.022
6	C	1.022
7	H	-0.558
8	H	-0.558
9	H	-0.600
10	H	-0.600

<r²>	86.472
(<r²>)^1/2	9.299

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)