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	hartrees
Energy at 0K	-210.004818
Energy at 298.15K
HF Energy	-209.760844
Nuclear repulsion energy	160.870318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3695	3695	66.87
2	A₁	3283	3283	0.14
3	A₁	3261	3261	4.35
4	A₁	1510	1510	7.38
5	A₁	1427	1427	4.34
6	A₁	1176	1176	2.30
7	A₁	1102	1102	8.31
8	A₁	1041	1041	28.84
9	A₁	901	901	0.18
10	A₂	853	853	0.00
11	A₂	679	679	0.00
12	A₂	620	620	0.00
13	B₁	820	820	2.67
14	B₁	727	727	154.52
15	B₁	640	640	0.11
16	B₁	456	456	73.47
17	B₂	3277	3277	4.70
18	B₂	3250	3250	2.97
19	B₂	1577	1577	4.30
20	B₂	1470	1470	6.93
21	B₂	1316	1316	1.10
22	B₂	1168	1168	2.27
23	B₂	1071	1071	25.61
24	B₂	880	880	1.37

Atom	y (Å)	z (Å)
N1	0.000	1.121
H2	0.000	2.126
C3	1.124	0.332
C4	-1.124	0.332
C5	0.712	-0.984
C6	-0.712	-0.984
H7	2.111	0.765
H8	-2.111	0.765
H9	1.360	-1.846
H10	-1.360	-1.846

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0052	1.3735	1.3735	2.2218	2.2218	2.1411	2.1411	3.2640	3.2640
H2	1.0052		2.1172	2.1172	3.1903	3.1903	2.5119	2.5119	4.1987	4.1987
C3	1.3735	2.1172		2.2487	1.3790	2.2590	1.0778	3.2645	2.1910	3.3040
C4	1.3735	2.1172	2.2487		2.2590	1.3790	3.2645	1.0778	3.3040	2.1910
C5	2.2218	3.1903	1.3790	2.2590		1.4237	2.2400	3.3210	1.0788	2.2440
C6	2.2218	3.1903	2.2590	1.3790	1.4237		3.3210	2.2400	2.2440	1.0788
H7	2.1411	2.5119	1.0778	3.2645	2.2400	3.3210		4.2226	2.7174	4.3438
H8	2.1411	2.5119	3.2645	1.0778	3.3210	2.2400	4.2226		4.3438	2.7174
H9	3.2640	4.1987	2.1910	3.3040	1.0788	2.2440	2.7174	4.3438		2.7196
H10	3.2640	4.1987	3.3040	2.1910	2.2440	1.0788	4.3438	2.7174	2.7196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.649	N1	C3	H7	121.252
N1	C4	C6	107.649	N1	C4	H8	121.252
H2	N1	C3	125.054	H2	N1	C4	125.054
C3	N1	C4	109.891	C3	C5	C6	107.405
C3	C5	H9	125.677	C4	C6	C5	107.405
C4	C6	H10	125.677	C5	C3	H7	131.099
C5	C6	H10	126.918	C6	C4	H8	131.099
C6	C5	H9	126.918

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B2PLYP/6-311G**

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	-0.360
2	H	0.228
3	C	0.055
4	C	0.055
5	C	-0.185
6	C	-0.185
7	H	0.105
8	H	0.105
9	H	0.092
10	H	0.092

<r²>	85.620
(<r²>)^1/2	9.253

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)