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	hartrees
Energy at 0K	-207.432359
Energy at 298.15K	-207.437911
HF Energy	-207.432359
Nuclear repulsion energy	156.991842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3649	3376	35.75
2	A₁	3429	3173	1.11
3	A₁	3400	3146	11.14
4	A₁	1549	1433	5.00
5	A₁	1458	1349	9.78
6	A₁	1177	1089	2.46
7	A₁	1112	1029	2.40
8	A₁	1050	972	11.89
9	A₁	889	823	0.01
10	A₂	884	818	0.00
11	A₂	683	632	0.00
12	A₂	616	570	0.00
13	B₁	835	773	2.55
14	B₁	723	669	49.49
15	B₁	617	571	9.16
16	B₁	373	345	62.99
17	B₂	3416	3161	15.32
18	B₂	3390	3137	2.73
19	B₂	1627	1505	7.51
20	B₂	1496	1384	6.03
21	B₂	1325	1225	1.66
22	B₂	1153	1067	0.75
23	B₂	1082	1001	13.98
24	B₂	879	813	0.37

Atom	y (Å)	z (Å)
N1	0.000	1.153
H2	0.000	2.206
C3	1.160	0.329
C4	-1.160	0.329
C5	0.724	-1.001
C6	-0.724	-1.001
H7	2.166	0.778
H8	-2.166	0.778
H9	1.376	-1.888
H10	-1.376	-1.888

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0523	1.4229	1.4229	2.2728	2.2728	2.1984	2.1984	3.3379	3.3379
H2	1.0523		2.2058	2.2058	3.2874	3.2874	2.5944	2.5944	4.3184	4.3184
C3	1.4229	2.2058		2.3203	1.4001	2.3068	1.1012	3.3563	2.2279	3.3685
C4	1.4229	2.2058	2.3203		2.3068	1.4001	3.3563	1.1012	3.3685	2.2279
C5	2.2728	3.2874	1.4001	2.3068		1.4485	2.2896	3.3938	1.1004	2.2794
C6	2.2728	3.2874	2.3068	1.4001	1.4485		3.3938	2.2896	2.2794	1.1004
H7	2.1984	2.5944	1.1012	3.3563	2.2896	3.3938		4.3322	2.7803	4.4327
H8	2.1984	2.5944	3.3563	1.1012	3.3938	2.2896	4.3322		4.4327	2.7803
H9	3.3379	4.3184	2.2279	3.3685	1.1004	2.2794	2.7803	4.4327		2.7511
H10	3.3379	4.3184	3.3685	2.2279	2.2794	1.1004	4.4327	2.7803	2.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.238	N1	C3	H7	120.610
N1	C4	C6	107.238	N1	C4	H8	120.610
H2	N1	C3	125.378	H2	N1	C4	125.378
C3	N1	C4	109.244	C3	C5	C6	108.140
C3	C5	H9	125.568	C4	C6	C5	108.140
C4	C6	H10	125.568	C5	C3	H7	132.151
C5	C6	H10	126.292	C6	C4	H8	132.151
C6	C5	H9	126.292

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: BLYP/STO-3G

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	-0.248
2	H	0.218
3	C	-0.023
4	C	-0.023
5	C	-0.112
6	C	-0.112
7	H	0.079
8	H	0.079
9	H	0.071
10	H	0.071

<r²>	87.623
(<r²>)^1/2	9.361

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)