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	hartrees
Energy at 0K	-210.069741
Energy at 298.15K
HF Energy	-209.787537
Nuclear repulsion energy	161.212019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3688	3544	69.87
2	A₁	3287	3159	0.03
3	A₁	3266	3139	2.24
4	A₁	1503	1445	10.04
5	A₁	1422	1367	3.49
6	A₁	1172	1127	2.05
7	A₁	1096	1054	7.26
8	A₁	1037	997	30.21
9	A₁	900	865	0.23
10	A₂	889	854	0.00
11	A₂	701	674	0.00
12	A₂	629	605	0.00
13	B₁	848	815	0.94
14	B₁	739	711	159.48
15	B₁	644	619	0.11
16	B₁	499	480	71.79
17	B₂	3281	3153	1.73
18	B₂	3255	3128	2.34
19	B₂	1571	1510	1.46
20	B₂	1453	1397	7.22
21	B₂	1318	1266	0.96
22	B₂	1161	1116	1.99
23	B₂	1069	1027	24.44
24	B₂	879	845	1.50

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.121
C3	1.123	0.331
C4	-1.123	0.331
C5	0.711	-0.981
C6	-0.711	-0.981
H7	2.107	0.764
H8	-2.107	0.764
H9	1.357	-1.841
H10	-1.357	-1.841

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0027	1.3713	1.3713	2.2169	2.2169	2.1363	2.1363	3.2558	3.2558
H2	1.0027		2.1131	2.1131	3.1830	3.1830	2.5062	2.5062	4.1883	4.1883
C3	1.3713	2.1131		2.2452	1.3756	2.2545	1.0747	3.2580	2.1848	3.2963
C4	1.3713	2.1131	2.2452		2.2545	1.3756	3.2580	1.0747	3.2963	2.1848
C5	2.2169	3.1830	1.3756	2.2545		1.4210	2.2345	3.3136	1.0756	2.2389
C6	2.2169	3.1830	2.2545	1.3756	1.4210		3.3136	2.2345	2.2389	1.0756
H7	2.1363	2.5062	1.0747	3.2580	2.2345	3.3136		4.2131	2.7104	4.3333
H8	2.1363	2.5062	3.2580	1.0747	3.3136	2.2345	4.2131		4.3333	2.7104
H9	3.2558	4.1883	2.1848	3.2963	1.0756	2.2389	2.7104	4.3333		2.7134
H10	3.2558	4.1883	3.2963	2.1848	2.2389	1.0756	4.3333	2.7104	2.7134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.615	N1	C3	H7	121.233
N1	C4	C6	107.615	N1	C4	H8	121.233
H2	N1	C3	125.047	H2	N1	C4	125.047
C3	N1	C4	109.906	C3	C5	C6	107.432
C3	C5	H9	125.642	C4	C6	C5	107.432
C4	C6	H10	125.642	C5	C3	H7	131.151
C5	C6	H10	126.926	C6	C4	H8	131.151
C6	C5	H9	126.926

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP/aug-cc-pVTZ

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	0.169
2	H	0.061
3	C	-0.702
4	C	-0.702
5	C	-0.394
6	C	-0.394
7	H	0.591
8	H	0.591
9	H	0.391
10	H	0.391

<r²>	85.744
(<r²>)^1/2	9.260

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)