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	hartrees
Energy at 0K	-209.920443
Energy at 298.15K
HF Energy	-209.920443
Nuclear repulsion energy	159.845654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3607	3565	58.24
2	A₁	3218	3181	0.01
3	A₁	3197	3161	3.50
4	A₁	1463	1447	10.98
5	A₁	1398	1383	2.02
6	A₁	1151	1138	2.47
7	A₁	1074	1061	5.73
8	A₁	1015	1003	32.21
9	A₁	868	858	0.21
10	A₂	837	828	0.00
11	A₂	644	636	0.00
12	A₂	605	598	0.00
13	B₁	785	776	4.09
14	B₁	696	688	183.14
15	B₁	620	613	0.32
16	B₁	466	460	68.66
17	B₂	3212	3175	2.89
18	B₂	3186	3150	2.64
19	B₂	1533	1516	1.34
20	B₂	1426	1410	6.32
21	B₂	1266	1252	2.13
22	B₂	1137	1124	3.84
23	B₂	1041	1029	30.68
24	B₂	844	834	1.46

Atom	y (Å)	z (Å)
N1	0.000	1.127
H2	0.000	2.141
C3	1.131	0.335
C4	-1.131	0.335
C5	0.715	-0.990
C6	-0.715	-0.990
H7	2.126	0.775
H8	-2.126	0.775
H9	1.368	-1.861
H10	-1.368	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0147	1.3807	1.3807	2.2342	2.2342	2.1551	2.1551	3.2861	3.2861
H2	1.0147		2.1312	2.1312	3.2120	3.2120	2.5273	2.5273	4.2298	4.2298
C3	1.3807	2.1312		2.2628	1.3895	2.2725	1.0878	3.2872	2.2090	3.3274
C4	1.3807	2.1312	2.2628		2.2725	1.3895	3.2872	1.0878	3.3274	2.2090
C5	2.2342	3.2120	1.3895	2.2725		1.4291	2.2604	3.3446	1.0889	2.2575
C6	2.2342	3.2120	2.2725	1.3895	1.4291		3.3446	2.2604	2.2575	1.0889
H7	2.1551	2.5273	1.0878	3.2872	2.2604	3.3446		4.2525	2.7430	4.3773
H8	2.1551	2.5273	3.2872	1.0878	3.3446	2.2604	4.2525		4.3773	2.7430
H9	3.2861	4.2298	2.2090	3.3274	1.0889	2.2575	2.7430	4.3773		2.7365
H10	3.2861	4.2298	3.3274	2.2090	2.2575	1.0889	4.3773	2.7430	2.7365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.513	N1	C3	H7	121.173
N1	C4	C6	107.513	N1	C4	H8	121.173
H2	N1	C3	124.972	H2	N1	C4	124.972
C3	N1	C4	110.056	C3	C5	C6	107.459
C3	C5	H9	125.646	C4	C6	C5	107.459
C4	C6	H10	125.646	C5	C3	H7	131.314
C5	C6	H10	126.896	C6	C4	H8	131.314
C6	C5	H9	126.896

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: PBEPBEultrafine/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	-0.227
2	H	0.302
3	C	-0.271
4	C	-0.271
5	C	-0.051
6	C	-0.051
7	H	0.147
8	H	0.147
9	H	0.137
10	H	0.137

<r²>	86.863
(<r²>)^1/2	9.320

All results from a given calculation for C4H5N (Pyrrole)

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

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)