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	hartrees
Energy at 0K	-210.262454
Energy at 298.15K
HF Energy	-210.262454
Nuclear repulsion energy	161.142163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3658	3531	58.30
2	A₁	3261	3147	0.08
3	A₁	3240	3127	4.27
4	A₁	1500	1448	9.84
5	A₁	1419	1370	3.22
6	A₁	1172	1131	2.15
7	A₁	1094	1056	6.54
8	A₁	1035	999	30.40
9	A₁	890	859	0.20
10	A₂	884	853	0.00
11	A₂	693	669	0.00
12	A₂	625	604	0.00
13	B₁	841	811	1.54
14	B₁	738	713	162.86
15	B₁	640	618	0.45
16	B₁	498	481	64.55
17	B₂	3255	3142	3.83
18	B₂	3228	3116	2.72
19	B₂	1572	1517	1.42
20	B₂	1446	1396	6.47
21	B₂	1311	1265	0.95
22	B₂	1157	1117	1.74
23	B₂	1068	1030	25.16
24	B₂	870	840	1.43

Atom	y (Å)	z (Å)
N1	0.000	1.119
H2	0.000	2.124
C3	1.123	0.331
C4	-1.123	0.331
C5	0.710	-0.981
C6	-0.710	-0.981
H7	2.108	0.767
H8	-2.108	0.767
H9	1.358	-1.843
H10	-1.358	-1.843

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0050	1.3719	1.3719	2.2166	2.2166	2.1375	2.1375	3.2584	3.2584
H2	1.0050		2.1155	2.1155	3.1849	3.1849	2.5073	2.5073	4.1930	4.1930
C3	1.3719	2.1155		2.2463	1.3753	2.2546	1.0772	3.2607	2.1870	3.2988
C4	1.3719	2.1155	2.2463		2.2546	1.3753	3.2607	1.0772	3.2988	2.1870
C5	2.2166	3.1849	1.3753	2.2546		1.4209	2.2379	3.3165	1.0783	2.2407
C6	2.2166	3.1849	2.2546	1.3753	1.4209		3.3165	2.2379	2.2407	1.0783
H7	2.1375	2.5073	1.0772	3.2607	2.2379	3.3165		4.2166	2.7159	4.3388
H8	2.1375	2.5073	3.2607	1.0772	3.3165	2.2379	4.2166		4.3388	2.7159
H9	3.2584	4.1930	2.1870	3.2988	1.0783	2.2407	2.7159	4.3388		2.7152
H10	3.2584	4.1930	3.2988	2.1870	2.2407	1.0783	4.3388	2.7159	2.7152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.583	N1	C3	H7	121.099
N1	C4	C6	107.583	N1	C4	H8	121.099
H2	N1	C3	125.045	H2	N1	C4	125.045
C3	N1	C4	109.910	C3	C5	C6	107.462
C3	C5	H9	125.657	C4	C6	C5	107.462
C4	C6	H10	125.657	C5	C3	H7	131.318
C5	C6	H10	126.881	C6	C4	H8	131.318
C6	C5	H9	126.881

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: TPSSh/aug-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	0.192
2	H	-0.017
3	C	-0.408
4	C	-0.408
5	C	-0.259
6	C	-0.259
7	H	0.369
8	H	0.369
9	H	0.210
10	H	0.210

<r²>	85.571
(<r²>)^1/2	9.250

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)