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	hartrees
Energy at 0K	-208.704616
Energy at 298.15K
HF Energy	-208.548757
Nuclear repulsion energy	159.754860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3625	3625	64.60
2	A₁	3322	3322	0.07
3	A₁	3296	3296	3.46
4	A₁	1490	1490	3.30
5	A₁	1407	1407	8.46
6	A₁	1167	1167	0.09
7	A₁	1103	1103	7.44
8	A₁	1034	1034	28.92
9	A₁	932	932	0.51
10	A₂	888	888	0.00
11	A₂	717	717	0.00
12	A₂	642	642	0.00
13	B₁	860	860	2.65
14	B₁	747	747	136.41
15	B₁	649	649	0.30
16	B₁	584	584	133.02
17	B₂	3312	3312	3.85
18	B₂	3286	3286	2.04
19	B₂	1575	1575	10.55
20	B₂	1439	1439	10.38
21	B₂	1341	1341	0.11
22	B₂	1181	1181	0.33
23	B₂	1071	1071	24.46
24	B₂	918	918	0.76

Atom	y (Å)	z (Å)
N1	0.000	1.134
H2	0.000	2.144
C3	1.137	0.330
C4	-1.137	0.330
C5	0.718	-0.987
C6	-0.718	-0.987
H7	2.126	0.752
H8	-2.126	0.752
H9	1.357	-1.853
H10	-1.357	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0097	1.3923	1.3923	2.2397	2.2397	2.1599	2.1599	3.2813	3.2813
H2	1.0097		2.1405	2.1405	3.2126	3.2126	2.5409	2.5409	4.2213	4.2213
C3	1.3923	2.1405		2.2736	1.3828	2.2750	1.0754	3.2899	2.1947	3.3147
C4	1.3923	2.1405	2.2736		2.2750	1.3828	3.2899	1.0754	3.3147	2.1947
C5	2.2397	3.2126	1.3828	2.2750		1.4353	2.2383	3.3336	1.0764	2.2481
C6	2.2397	3.2126	2.2750	1.3828	1.4353		3.3336	2.2383	2.2481	1.0764
H7	2.1599	2.5409	1.0754	3.2899	2.2383	3.3336		4.2518	2.7168	4.3497
H8	2.1599	2.5409	3.2899	1.0754	3.3336	2.2383	4.2518		4.3497	2.7168
H9	3.2813	4.2213	2.1947	3.3147	1.0764	2.2481	2.7168	4.3497		2.7140
H10	3.2813	4.2213	3.3147	2.1947	2.2481	1.0764	4.3497	2.7168	2.7140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.622	N1	C3	H7	121.625
N1	C4	C6	107.622	N1	C4	H8	121.625
H2	N1	C3	125.267	H2	N1	C4	125.267
C3	N1	C4	109.466	C3	C5	C6	107.645
C3	C5	H9	125.915	C4	C6	C5	107.645
C4	C6	H10	125.915	C5	C3	H7	130.754
C5	C6	H10	126.440	C6	C4	H8	130.754
C6	C5	H9	126.440

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP/3-21G*

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	-0.697
2	H	0.327
3	C	0.060
4	C	0.060
5	C	-0.257
6	C	-0.257
7	H	0.204
8	H	0.204
9	H	0.179
10	H	0.179

<r²>	86.449
(<r²>)^1/2	9.298

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)