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	hartrees
Energy at 0K	-210.203341
Energy at 298.15K
HF Energy	-210.203341
Nuclear repulsion energy	160.400064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3643	3543	55.07
2	A₁	3273	3182	0.31
3	A₁	3250	3160	6.51
4	A₁	1506	1464	8.88
5	A₁	1432	1392	2.30
6	A₁	1177	1145	2.94
7	A₁	1093	1063	6.84
8	A₁	1033	1005	27.56
9	A₁	882	857	0.05
10	A₂	873	849	0.00
11	A₂	677	658	0.00
12	A₂	623	606	0.00
13	B₁	823	800	2.78
14	B₁	731	711	124.97
15	B₁	638	620	1.61
16	B₁	469	456	58.97
17	B₂	3266	3176	7.06
18	B₂	3238	3149	2.93
19	B₂	1576	1533	1.98
20	B₂	1469	1428	4.50
21	B₂	1295	1260	1.81
22	B₂	1155	1123	2.09
23	B₂	1062	1033	25.20
24	B₂	862	838	1.03

Atom	y (Å)	z (Å)
N1	0.000	1.123
H2	0.000	2.134
C3	1.127	0.334
C4	-1.127	0.334
C5	0.713	-0.986
C6	-0.713	-0.986
H7	2.119	0.775
H8	-2.119	0.775
H9	1.366	-1.855
H10	-1.366	-1.855

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0116	1.3754	1.3754	2.2260	2.2260	2.1478	2.1478	3.2764	3.2764
H2	1.0116		2.1239	2.1239	3.2007	3.2007	2.5179	2.5179	4.2170	4.2170
C3	1.3754	2.1239		2.2535	1.3832	2.2642	1.0863	3.2760	2.2022	3.3178
C4	1.3754	2.1239	2.2535		2.2642	1.3832	3.2760	1.0863	3.3178	2.2022
C5	2.2260	3.2007	1.3832	2.2642		1.4259	2.2536	3.3352	1.0874	2.2537
C6	2.2260	3.2007	2.2642	1.3832	1.4259		3.3352	2.2536	2.2537	1.0874
H7	2.1478	2.5179	1.0863	3.2760	2.2536	3.3352		4.2389	2.7358	4.3667
H8	2.1478	2.5179	3.2760	1.0863	3.3352	2.2536	4.2389		4.3667	2.7358
H9	3.2764	4.2170	2.2022	3.3178	1.0874	2.2537	2.7358	4.3667		2.7327
H10	3.2764	4.2170	3.3178	2.2022	2.2537	1.0874	4.3667	2.7358	2.7327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.590	N1	C3	H7	121.053
N1	C4	C6	107.590	N1	C4	H8	121.053
H2	N1	C3	124.996	H2	N1	C4	124.996
C3	N1	C4	110.009	C3	C5	C6	107.406
C3	C5	H9	125.664	C4	C6	C5	107.406
C4	C6	H10	125.664	C5	C3	H7	131.358
C5	C6	H10	126.931	C6	C4	H8	131.358
C6	C5	H9	126.931

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: TPSSh/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	-0.085
2	H	0.095
3	C	0.049
4	C	0.049
5	C	-0.047
6	C	-0.047
7	H	0.010
8	H	0.010
9	H	-0.017
10	H	-0.017

<r²>	85.856
(<r²>)^1/2	9.266

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)