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	hartrees
Energy at 0K	-210.246350
Energy at 298.15K
HF Energy	-210.246350
Nuclear repulsion energy	161.275949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3677	3677	67.19
2	A₁	3262	3262	0.01
3	A₁	3241	3241	2.72
4	A₁	1501	1501	9.47
5	A₁	1415	1415	3.67
6	A₁	1174	1174	2.05
7	A₁	1093	1093	8.29
8	A₁	1035	1035	30.83
9	A₁	903	903	0.27
10	A₂	893	893	0.00
11	A₂	700	700	0.00
12	A₂	630	630	0.00
13	B₁	850	850	0.70
14	B₁	735	735	159.75
15	B₁	642	642	0.05
16	B₁	495	495	72.74
17	B₂	3256	3256	2.00
18	B₂	3230	3230	2.58
19	B₂	1575	1575	1.69
20	B₂	1445	1445	6.65
21	B₂	1319	1319	0.88
22	B₂	1160	1160	1.98
23	B₂	1069	1069	26.14
24	B₂	880	880	1.54

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.123
C3	1.122	0.330
C4	-1.122	0.330
C5	0.711	-0.980
C6	-0.711	-0.980
H7	2.107	0.762
H8	-2.107	0.762
H9	1.357	-1.841
H10	-1.357	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0040	1.3710	1.3710	2.2156	2.2156	2.1373	2.1373	3.2560	3.2560
H2	1.0040		2.1143	2.1143	3.1829	3.1829	2.5086	2.5086	4.1896	4.1896
C3	1.3710	2.1143		2.2435	1.3733	2.2528	1.0758	3.2578	2.1843	3.2953
C4	1.3710	2.1143	2.2435		2.2528	1.3733	3.2578	1.0758	3.2953	2.1843
C5	2.2156	3.1829	1.3733	2.2528		1.4214	2.2324	3.3128	1.0766	2.2396
C6	2.2156	3.1829	2.2528	1.3733	1.4214		3.3128	2.2324	2.2396	1.0766
H7	2.1373	2.5086	1.0758	3.2578	2.2324	3.3128		4.2147	2.7090	4.3330
H8	2.1373	2.5086	3.2578	1.0758	3.3128	2.2324	4.2147		4.3330	2.7090
H9	3.2560	4.1896	2.1843	3.2953	1.0766	2.2396	2.7090	4.3330		2.7134
H10	3.2560	4.1896	3.2953	2.1843	2.2396	1.0766	4.3330	2.7090	2.7134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.677	N1	C3	H7	121.273
N1	C4	C6	107.677	N1	C4	H8	121.273
H2	N1	C3	125.094	H2	N1	C4	125.094
C3	N1	C4	109.812	C3	C5	C6	107.417
C3	C5	H9	125.711	C4	C6	C5	107.417
C4	C6	H10	125.711	C5	C3	H7	131.050
C5	C6	H10	126.871	C6	C4	H8	131.050
C6	C5	H9	126.871

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.771
2	H	0.187
3	C	0.038
4	C	0.038
5	C	-0.065
6	C	-0.065
7	H	0.166
8	H	0.166
9	H	0.154
10	H	0.154

<r²>	85.637
(<r²>)^1/2	9.254

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)