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	hartrees
Energy at 0K	-210.107981
Energy at 298.15K	-210.114059
HF Energy	-210.107981
Nuclear repulsion energy	160.919025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3710	3562	70.40
2	A₁	3294	3162	0.01
3	A₁	3272	3142	3.40
4	A₁	1514	1453	12.20
5	A₁	1441	1384	2.88
6	A₁	1184	1137	2.90
7	A₁	1103	1059	8.52
8	A₁	1044	1002	32.82
9	A₁	895	860	0.38
10	A₂	882	847	0.00
11	A₂	689	661	0.00
12	A₂	625	600	0.00
13	B₁	834	800	1.57
14	B₁	731	701	184.31
15	B₁	639	613	0.25
16	B₁	497	478	79.46
17	B₂	3288	3157	2.88
18	B₂	3261	3131	2.84
19	B₂	1587	1524	2.00
20	B₂	1477	1418	7.29
21	B₂	1311	1259	2.08
22	B₂	1171	1124	3.79
23	B₂	1074	1031	30.43
24	B₂	871	836	1.82

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.126
C3	1.123	0.333
C4	-1.123	0.333
C5	0.712	-0.983
C6	-0.712	-0.983
H7	2.112	0.768
H8	-2.112	0.768
H9	1.361	-1.848
H10	-1.361	-1.848

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0065	1.3714	1.3714	2.2201	2.2201	2.1413	2.1413	3.2649	3.2649
H2	1.0065		2.1161	2.1161	3.1899	3.1899	2.5115	2.5115	4.2008	4.2008
C3	1.3714	2.1161		2.2462	1.3789	2.2578	1.0804	3.2643	2.1937	3.3054
C4	1.3714	2.1161	2.2462		2.2578	1.3789	3.2643	1.0804	3.3054	2.1937
C5	2.2201	3.1899	1.3789	2.2578		1.4230	2.2420	3.3224	1.0814	2.2455
C6	2.2201	3.1899	2.2578	1.3789	1.4230		3.3224	2.2420	2.2455	1.0814
H7	2.1413	2.5115	1.0804	3.2643	2.2420	3.3224		4.2243	2.7213	4.3476
H8	2.1413	2.5115	3.2643	1.0804	3.3224	2.2420	4.2243		4.3476	2.7213
H9	3.2649	4.2008	2.1937	3.3054	1.0814	2.2455	2.7213	4.3476		2.7215
H10	3.2649	4.2008	3.3054	2.1937	2.2455	1.0814	4.3476	2.7213	2.7215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.653	N1	C3	H7	121.255
N1	C4	C6	107.653	N1	C4	H8	121.255
H2	N1	C3	125.020	H2	N1	C4	125.020
C3	N1	C4	109.960	C3	C5	C6	107.367
C3	C5	H9	125.736	C4	C6	C5	107.367
C4	C6	H10	125.736	C5	C3	H7	131.092
C5	C6	H10	126.897	C6	C4	H8	131.092
C6	C5	H9	126.897

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3PW91/6-31+G**

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	-0.250
2	H	0.312
3	C	-0.260
4	C	-0.260
5	C	-0.073
6	C	-0.073
7	H	0.155
8	H	0.155
9	H	0.147
10	H	0.147

<r²>	85.707
(<r²>)^1/2	9.258

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)