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	hartrees
Energy at 0K	-208.888665
Energy at 298.15K	-208.895045
HF Energy	-208.888665
Nuclear repulsion energy	162.589738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3913	3539	92.02
2	A₁	3411	3085	0.19
3	A₁	3388	3065	4.41
4	A₁	1627	1472	15.81
5	A₁	1523	1378	6.67
6	A₁	1251	1132	2.26
7	A₁	1144	1035	27.59
8	A₁	1095	991	26.96
9	A₁	965	873	0.74
10	A₂	1011	914	0.00
11	A₂	818	740	0.00
12	A₂	676	612	0.00
13	B₁	985	891	0.15
14	B₁	830	751	172.94
15	B₁	683	618	0.48
16	B₁	520	471	96.09
17	B₂	3404	3080	5.26
18	B₂	3376	3054	3.63
19	B₂	1716	1552	3.66
20	B₂	1568	1419	8.70
21	B₂	1427	1291	0.66
22	B₂	1235	1117	0.81
23	B₂	1152	1042	19.85
24	B₂	944	854	3.08

Atom	y (Å)	z (Å)
N1	0.000	1.110
H2	0.000	2.099
C3	1.111	0.326
C4	-1.111	0.326
C5	0.713	-0.970
C6	-0.713	-0.970
H7	2.090	0.751
H8	-2.090	0.751
H9	1.356	-1.823
H10	-1.356	-1.823

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		0.9885	1.3598	1.3598	2.1989	2.1989	2.1211	2.1211	3.2316	3.2316
H2	0.9885		2.0921	2.0921	3.1505	3.1505	2.4872	2.4872	4.1497	4.1497
C3	1.3598	2.0921		2.2215	1.3557	2.2370	1.0680	3.2293	2.1629	3.2717
C4	1.3598	2.0921	2.2215		2.2370	1.3557	3.2293	1.0680	3.2717	2.1629
C5	2.1989	3.1505	1.3557	2.2370		1.4253	2.2047	3.2893	1.0685	2.2378
C6	2.1989	3.1505	2.2370	1.3557	1.4253		3.2893	2.2047	2.2378	1.0685
H7	2.1211	2.4872	1.0680	3.2293	2.2047	3.2893		4.1809	2.6768	4.3018
H8	2.1211	2.4872	3.2293	1.0680	3.2893	2.2047	4.1809		4.3018	2.6768
H9	3.2316	4.1497	2.1629	3.2717	1.0685	2.2378	2.6768	4.3018		2.7125
H10	3.2316	4.1497	3.2717	2.1629	2.2378	1.0685	4.3018	2.6768	2.7125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	108.150	N1	C3	H7	121.310
N1	C4	C6	108.150	N1	C4	H8	121.310
H2	N1	C3	125.228	H2	N1	C4	125.228
C3	N1	C4	109.545	C3	C5	C6	107.078
C3	C5	H9	125.887	C4	C6	C5	107.078
C4	C6	H10	125.887	C5	C3	H7	130.540
C5	C6	H10	127.035	C6	C4	H8	130.540
C6	C5	H9	127.035

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: HF/daug-cc-pVTZ

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	-1.365
2	H	0.396
3	C	-1.306
4	C	-1.306
5	C	-0.057
6	C	-0.057
7	H	1.167
8	H	1.167
9	H	0.679
10	H	0.679

<r²>	84.533
(<r²>)^1/2	9.194

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)