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	hartrees
Energy at 0K	-208.839054
Energy at 298.15K	-208.845418
HF Energy	-208.839054
Nuclear repulsion energy	161.819582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3913	3563	93.64
2	A₁	3422	3116	0.11
3	A₁	3398	3094	4.14
4	A₁	1623	1478	17.21
5	A₁	1528	1391	5.31
6	A₁	1249	1137	2.88
7	A₁	1144	1041	24.78
8	A₁	1094	996	29.52
9	A₁	960	874	0.71
10	A₂	976	889	0.00
11	A₂	803	732	0.00
12	A₂	670	610	0.00
13	B₁	960	874	0.82
14	B₁	819	746	181.22
15	B₁	678	617	0.66
16	B₁	509	464	92.16
17	B₂	3416	3111	4.76
18	B₂	3385	3083	4.01
19	B₂	1712	1559	3.07
20	B₂	1573	1432	8.05
21	B₂	1411	1285	0.96
22	B₂	1227	1117	1.40
23	B₂	1145	1042	21.09
24	B₂	939	855	3.15

Atom	y (Å)	z (Å)
N1	0.000	1.115
H2	0.000	2.109
C3	1.115	0.328
C4	-1.115	0.328
C5	0.715	-0.975
C6	-0.715	-0.975
H7	2.102	0.756
H8	-2.102	0.756
H9	1.364	-1.834
H10	-1.364	-1.834

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9933	1.3645	1.3645	2.2095	2.2095	2.1320	2.1320	3.2499	3.2499
H2	0.9933		2.1004	2.1004	3.1657	3.1657	2.4990	2.4990	4.1723	4.1723
C3	1.3645	2.1004		2.2295	1.3635	2.2467	1.0756	3.2446	2.1771	3.2898
C4	1.3645	2.1004	2.2295		2.2467	1.3635	3.2446	1.0756	3.2898	2.1771
C5	2.2095	3.1657	1.3635	2.2467		1.4302	2.2183	3.3063	1.0767	2.2498
C6	2.2095	3.1657	2.2467	1.3635	1.4302		3.3063	2.2183	2.2498	1.0767
H7	2.1320	2.4990	1.0756	3.2446	2.2183	3.3063		4.2031	2.6936	4.3270
H8	2.1320	2.4990	3.2446	1.0756	3.3063	2.2183	4.2031		4.3270	2.6936
H9	3.2499	4.1723	2.1771	3.2898	1.0767	2.2498	2.6936	4.3270		2.7283
H10	3.2499	4.1723	3.2898	2.1771	2.2498	1.0767	4.3270	2.6936	2.7283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.176	N1	C3	H7	121.337
N1	C4	C6	108.176	N1	C4	H8	121.337
H2	N1	C3	125.219	H2	N1	C4	125.219
C3	N1	C4	109.562	C3	C5	C6	107.043
C3	C5	H9	125.885	C4	C6	C5	107.043
C4	C6	H10	125.885	C5	C3	H7	130.487
C5	C6	H10	127.072	C6	C4	H8	130.487
C6	C5	H9	127.072

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/aug-cc-pVDZ

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	-0.464
2	H	-0.125
3	C	0.483
4	C	0.483
5	C	0.421
6	C	0.421
7	H	-0.277
8	H	-0.277
9	H	-0.332
10	H	-0.332

<r²>	85.257
(<r²>)^1/2	9.233

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)