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	hartrees
Energy at 0K	-210.088831
Energy at 298.15K	-210.094863
HF Energy	-210.088831
Nuclear repulsion energy	161.031341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3694	3534	55.90
2	A₁	3296	3154	0.06
3	A₁	3274	3132	6.21
4	A₁	1528	1462	8.97
5	A₁	1452	1389	4.22
6	A₁	1192	1140	3.10
7	A₁	1110	1062	7.46
8	A₁	1050	1005	26.98
9	A₁	898	860	0.16
10	A₂	873	835	0.00
11	A₂	674	645	0.00
12	A₂	630	603	0.00
13	B₁	820	784	5.29
14	B₁	731	700	130.31
15	B₁	645	617	0.77
16	B₁	468	448	81.96
17	B₂	3291	3149	7.17
18	B₂	3262	3121	3.03
19	B₂	1604	1534	4.82
20	B₂	1491	1427	7.04
21	B₂	1320	1263	2.44
22	B₂	1178	1127	3.38
23	B₂	1082	1035	24.61
24	B₂	874	836	1.21

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.126
C3	1.122	0.332
C4	-1.122	0.332
C5	0.711	-0.982
C6	-0.711	-0.982
H7	2.111	0.769
H8	-2.111	0.769
H9	1.360	-1.848
H10	-1.360	-1.848

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0072	1.3706	1.3706	2.2181	2.2181	2.1395	2.1395	3.2638	3.2638
H2	1.0072		2.1162	2.1162	3.1886	3.1886	2.5094	2.5094	4.2004	4.2004
C3	1.3706	2.1162		2.2444	1.3770	2.2555	1.0808	3.2623	2.1930	3.3033
C4	1.3706	2.1162	2.2444		2.2555	1.3770	3.2623	1.0808	3.3033	2.1930
C5	2.2181	3.1886	1.3770	2.2555		1.4218	2.2419	3.3208	1.0820	2.2443
C6	2.2181	3.1886	2.2555	1.3770	1.4218		3.3208	2.2419	2.2443	1.0820
H7	2.1395	2.5094	1.0808	3.2623	2.2419	3.3208		4.2214	2.7228	4.3465
H8	2.1395	2.5094	3.2623	1.0808	3.3208	2.2419	4.2214		4.3465	2.7228
H9	3.2638	4.2004	2.1930	3.3033	1.0820	2.2443	2.7228	4.3465		2.7191
H10	3.2638	4.2004	3.3033	2.1930	2.2443	1.0820	4.3465	2.7228	2.7191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.664	N1	C3	H7	121.108
N1	C4	C6	107.664	N1	C4	H8	121.108
H2	N1	C3	125.042	H2	N1	C4	125.042
C3	N1	C4	109.915	C3	C5	C6	107.379
C3	C5	H9	125.786	C4	C6	C5	107.379
C4	C6	H10	125.786	C5	C3	H7	131.229
C5	C6	H10	126.835	C6	C4	H8	131.229
C6	C5	H9	126.835

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3PW91/6-31G*

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	-0.578
2	H	0.351
3	C	0.005
4	C	0.005
5	C	-0.215
6	C	-0.215
7	H	0.169
8	H	0.169
9	H	0.154
10	H	0.154

<r²>	85.015
(<r²>)^1/2	9.220

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)