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	hartrees
Energy at 0K	-210.119875
Energy at 298.15K	-210.125984
HF Energy	-210.119875
Nuclear repulsion energy	160.734324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3687	3557	65.83
2	A₁	3284	3167	0.03
3	A₁	3262	3146	2.70
4	A₁	1505	1452	11.13
5	A₁	1433	1382	2.06
6	A₁	1184	1142	3.00
7	A₁	1092	1053	7.44
8	A₁	1034	997	29.70
9	A₁	893	861	0.18
10	A₂	865	835	0.00
11	A₂	694	670	0.00
12	A₂	626	604	0.00
13	B₁	829	800	0.03
14	B₁	730	704	168.57
15	B₁	643	620	0.00
16	B₁	518	500	66.81
17	B₂	3278	3162	2.26
18	B₂	3250	3135	2.49
19	B₂	1577	1521	1.25
20	B₂	1470	1418	5.14
21	B₂	1297	1252	1.96
22	B₂	1156	1115	3.76
23	B₂	1063	1025	26.42
24	B₂	869	838	1.42

Atom	y (Å)	z (Å)
N1	0.000	1.120
H2	0.000	2.127
C3	1.124	0.334
C4	-1.124	0.334
C5	0.712	-0.984
C6	-0.712	-0.984
H7	2.117	0.770
H8	-2.117	0.770
H9	1.365	-1.852
H10	-1.365	-1.852

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0075	1.3715	1.3715	2.2212	2.2212	2.1458	2.1458	3.2704	3.2704
H2	1.0075		2.1166	2.1166	3.1918	3.1918	2.5148	2.5148	4.2070	4.2070
C3	1.3715	2.1166		2.2477	1.3806	2.2601	1.0848	3.2702	2.1991	3.3124
C4	1.3715	2.1166	2.2477		2.2601	1.3806	3.2702	1.0848	3.3124	2.1991
C5	2.2212	3.1918	1.3806	2.2601		1.4246	2.2473	3.3290	1.0860	2.2513
C6	2.2212	3.1918	2.2601	1.3806	1.4246		3.3290	2.2473	2.2513	1.0860
H7	2.1458	2.5148	1.0848	3.2702	2.2473	3.3290		4.2342	2.7279	4.3589
H8	2.1458	2.5148	3.2702	1.0848	3.3290	2.2473	4.2342		4.3589	2.7279
H9	3.2704	4.2070	2.1991	3.3124	1.0860	2.2513	2.7279	4.3589		2.7298
H10	3.2704	4.2070	3.3124	2.1991	2.2513	1.0860	4.3589	2.7279	2.7298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.626	N1	C3	H7	121.317
N1	C4	C6	107.626	N1	C4	H8	121.317
H2	N1	C3	124.970	H2	N1	C4	124.970
C3	N1	C4	110.060	C3	C5	C6	107.344
C3	C5	H9	125.719	C4	C6	C5	107.344
C4	C6	H10	125.719	C5	C3	H7	131.057
C5	C6	H10	126.937	C6	C4	H8	131.057
C6	C5	H9	126.937

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B3PW91/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	-0.131
2	H	-0.130
3	C	0.187
4	C	0.187
5	C	0.814
6	C	0.814
7	H	-0.414
8	H	-0.414
9	H	-0.456
10	H	-0.456

<r²>	85.922
(<r²>)^1/2	9.269

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)