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	hartrees
Energy at 0K	-207.849725
Energy at 298.15K	-207.855877
HF Energy	-207.849725
Nuclear repulsion energy	160.408418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3536	3472	68.20
2	A₁	3240	3181	0.02
3	A₁	3215	3157	0.18
4	A₁	1462	1436	2.70
5	A₁	1399	1374	6.14
6	A₁	1164	1143	2.48
7	A₁	1097	1077	3.43
8	A₁	1026	1008	29.07
9	A₁	914	898	0.19
10	A₂	877	861	0.00
11	A₂	690	678	0.00
12	A₂	634	623	0.00
13	B₁	831	816	3.33
14	B₁	717	704	135.60
15	B₁	646	635	0.12
16	B₁	607	596	141.82
17	B₂	3229	3170	0.01
18	B₂	3205	3147	1.34
19	B₂	1545	1517	11.35
20	B₂	1423	1397	7.63
21	B₂	1294	1270	0.95
22	B₂	1159	1138	4.85
23	B₂	1053	1034	32.39
24	B₂	892	876	0.47

Atom	y (Å)	z (Å)
N1	0.000	1.130
H2	0.000	2.140
C3	1.129	0.331
C4	-1.129	0.331
C5	0.727	-0.994
C6	-0.727	-0.994
H7	2.105	0.759
H8	-2.105	0.759
H9	1.426	-1.804
H10	-1.426	-1.804

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0097	1.3830	1.3830	2.2454	2.2454	2.1378	2.1378	3.2625	3.2625
H2	1.0097		2.1322	2.1322	3.2173	3.2173	2.5176	2.5176	4.1940	4.1940
C3	1.3830	2.1322		2.2570	1.3845	2.2801	1.0668	3.2622	2.1557	3.3292
C4	1.3830	2.1322	2.2570		2.2801	1.3845	3.2622	1.0668	3.3292	2.1557
C5	2.2454	3.2173	1.3845	2.2801		1.4542	2.2305	3.3314	1.0698	2.3003
C6	2.2454	3.2173	2.2801	1.3845	1.4542		3.3314	2.2305	2.3003	1.0698
H7	2.1378	2.5176	1.0668	3.2622	2.2305	3.3314		4.2109	2.6522	4.3638
H8	2.1378	2.5176	3.2622	1.0668	3.3314	2.2305	4.2109		4.3638	2.6522
H9	3.2625	4.1940	2.1557	3.3292	1.0698	2.3003	2.6522	4.3638		2.8518
H10	3.2625	4.1940	3.3292	2.1557	2.3003	1.0698	4.3638	2.6522	2.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.457	N1	C3	H7	120.998
N1	C4	C6	108.457	N1	C4	H8	120.998
H2	N1	C3	125.312	H2	N1	C4	125.312
C3	N1	C4	109.376	C3	C5	C6	106.855
C3	C5	H9	122.359	C4	C6	C5	106.855
C4	C6	H10	122.359	C5	C3	H7	130.545
C5	C6	H10	130.786	C6	C4	H8	130.545
C6	C5	H9	130.786

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: SVWN/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	-0.663
2	H	0.334
3	C	0.022
4	C	0.022
5	C	-0.263
6	C	-0.263
7	H	0.217
8	H	0.217
9	H	0.189
10	H	0.189

<r²>	85.659
(<r²>)^1/2	9.255

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: SVWN/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)