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	hartrees
Energy at 0K	-209.978131
Energy at 298.15K
HF Energy	-209.978131
Nuclear repulsion energy	159.328002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3637	3637	35.19
2	A₁	3260	3260	0.38
3	A₁	3232	3232	12.52
4	A₁	1476	1476	7.10
5	A₁	1407	1407	5.09
6	A₁	1157	1157	1.61
7	A₁	1100	1100	4.69
8	A₁	1027	1027	31.08
9	A₁	906	906	0.40
10	A₂	870	870	0.00
11	A₂	666	666	0.00
12	A₂	622	622	0.00
13	B₁	813	813	10.24
14	B₁	714	714	130.54
15	B₁	630	630	3.13
16	B₁	565	565	121.36
17	B₂	3250	3250	14.45
18	B₂	3219	3219	4.66
19	B₂	1561	1561	6.95
20	B₂	1431	1431	9.89
21	B₂	1311	1311	0.36
22	B₂	1168	1168	1.37
23	B₂	1063	1063	24.51
24	B₂	889	889	0.87

Atom	y (Å)	z (Å)
N1	0.000	1.134
H2	0.000	2.143
C3	1.140	0.334
C4	-1.140	0.334
C5	0.718	-0.991
C6	-0.718	-0.991
H7	2.132	0.766
H8	-2.132	0.766
H9	1.363	-1.861
H10	-1.363	-1.861

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0090	1.3929	1.3929	2.2426	2.2426	2.1631	2.1631	3.2904	3.2904
H2	1.0090		2.1382	2.1382	3.2147	3.2147	2.5373	2.5373	4.2295	4.2295
C3	1.3929	2.1382		2.2808	1.3906	2.2821	1.0816	3.3005	2.2064	3.3294
C4	1.3929	2.1382	2.2808		2.2821	1.3906	3.3005	1.0816	3.3294	2.2064
C5	2.2426	3.2147	1.3906	2.2821		1.4357	2.2555	3.3479	1.0833	2.2554
C6	2.2426	3.2147	2.2821	1.3906	1.4357		3.3479	2.2555	2.2554	1.0833
H7	2.1631	2.5373	1.0816	3.3005	2.2555	3.3479		4.2634	2.7379	4.3723
H8	2.1631	2.5373	3.3005	1.0816	3.3479	2.2555	4.2634		4.3723	2.7379
H9	3.2904	4.2295	2.2064	3.3294	1.0833	2.2554	2.7379	4.3723		2.7257
H10	3.2904	4.2295	3.3294	2.2064	2.2554	1.0833	4.3723	2.7379	2.7257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.353	N1	C3	H7	121.384
N1	C4	C6	107.353	N1	C4	H8	121.384
H2	N1	C3	125.043	H2	N1	C4	125.043
C3	N1	C4	109.915	C3	C5	C6	107.690
C3	C5	H9	125.766	C4	C6	C5	107.690
C4	C6	H10	125.766	C5	C3	H7	131.263
C5	C6	H10	126.545	C6	C4	H8	131.263
C6	C5	H9	126.545

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: B97D3/6-31G

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	-0.655
2	H	0.318
3	C	0.075
4	C	0.075
5	C	-0.182
6	C	-0.182
7	H	0.148
8	H	0.148
9	H	0.126
10	H	0.126

<r²>	86.615
(<r²>)^1/2	9.307

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)