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	hartrees
Energy at 0K	-209.012732
Energy at 298.15K	-209.018938
HF Energy	-209.012732
Nuclear repulsion energy	159.980209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3606	3469	57.95
2	A₁	3302	3177	0.09
3	A₁	3277	3152	3.59
4	A₁	1486	1429	3.56
5	A₁	1405	1352	7.36
6	A₁	1167	1123	0.70
7	A₁	1103	1061	7.05
8	A₁	1035	995	30.11
9	A₁	930	894	0.43
10	A₂	915	880	0.00
11	A₂	723	695	0.00
12	A₂	644	619	0.00
13	B₁	873	840	2.37
14	B₁	751	722	129.33
15	B₁	648	624	0.44
16	B₁	590	568	133.66
17	B₂	3293	3167	4.01
18	B₂	3266	3142	2.36
19	B₂	1576	1516	10.13
20	B₂	1435	1381	8.82
21	B₂	1333	1283	0.00
22	B₂	1176	1131	0.94
23	B₂	1070	1030	27.21
24	B₂	915	880	0.72

Atom	y (Å)	z (Å)
N1	0.000	1.132
H2	0.000	2.143
C3	1.134	0.331
C4	-1.134	0.331
C5	0.716	-0.986
C6	-0.716	-0.986
H7	2.125	0.752
H8	-2.125	0.752
H9	1.356	-1.853
H10	-1.356	-1.853

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0110	1.3888	1.3888	2.2355	2.2355	2.1588	2.1588	3.2783	3.2783
H2	1.0110		2.1380	2.1380	3.2096	3.2096	2.5399	2.5399	4.2195	4.2195
C3	1.3888	2.1380		2.2687	1.3811	2.2711	1.0765	3.2864	2.1946	3.3121
C4	1.3888	2.1380	2.2687		2.2711	1.3811	3.2864	1.0765	3.3121	2.1946
C5	2.2355	3.2096	1.3811	2.2711		1.4326	2.2368	3.3305	1.0776	2.2465
C6	2.2355	3.2096	2.2711	1.3811	1.4326		3.3305	2.2368	2.2465	1.0776
H7	2.1588	2.5399	1.0765	3.2864	2.2368	3.3305		4.2501	2.7155	4.3476
H8	2.1588	2.5399	3.2864	1.0765	3.3305	2.2368	4.2501		4.3476	2.7155
H9	3.2783	4.2195	2.1946	3.3121	1.0776	2.2465	2.7155	4.3476		2.7124
H10	3.2783	4.2195	3.3121	2.1946	2.2465	1.0776	4.3476	2.7155	2.7124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.621	N1	C3	H7	121.737
N1	C4	C6	107.621	N1	C4	H8	121.737
H2	N1	C3	125.238	H2	N1	C4	125.238
C3	N1	C4	109.525	C3	C5	C6	107.617
C3	C5	H9	125.955	C4	C6	C5	107.617
C4	C6	H10	125.955	C5	C3	H7	130.642
C5	C6	H10	126.428	C6	C4	H8	130.642
C6	C5	H9	126.428

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3LYP/3-21G*

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	-0.691
2	H	0.320
3	C	0.066
4	C	0.066
5	C	-0.247
6	C	-0.247
7	H	0.196
8	H	0.196
9	H	0.169
10	H	0.169

<r²>	86.109
(<r²>)^1/2	9.280

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)