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	hartrees
Energy at 0K	-210.171739
Energy at 298.15K	-210.177897
HF Energy	-210.171739
Nuclear repulsion energy	161.766590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3719	3556	67.94
2	A₁	3294	3149	0.00
3	A₁	3268	3125	3.55
4	A₁	1529	1462	8.74
5	A₁	1437	1374	3.44
6	A₁	1193	1141	2.71
7	A₁	1104	1056	13.33
8	A₁	1038	992	25.57
9	A₁	905	865	0.10
10	A₂	913	872	0.00
11	A₂	706	675	0.00
12	A₂	637	609	0.00
13	B₁	863	825	4.64
14	B₁	745	712	138.36
15	B₁	650	621	0.05
16	B₁	505	483	78.44
17	B₂	3288	3144	3.11
18	B₂	3256	3113	3.27
19	B₂	1599	1529	3.08
20	B₂	1483	1418	5.72
21	B₂	1322	1264	1.90
22	B₂	1176	1124	3.05
23	B₂	1075	1027	25.22
24	B₂	885	846	1.44

Atom	y (Å)	z (Å)
N1	0.000	1.113
H2	0.000	2.114
C3	1.117	0.330
C4	-1.117	0.330
C5	0.708	-0.976
C6	-0.708	-0.976
H7	2.100	0.764
H8	-2.100	0.764
H9	1.354	-1.836
H10	-1.354	-1.836

	N1	H2	C3	C4	C5	C6	H7	H8	H9	H10
N1		1.0011	1.3642	1.3642	2.2057	2.2057	2.1292	2.1292	3.2455	3.2455
H2	1.0011		2.1051	2.1051	3.1702	3.1702	2.4968	2.4968	4.1762	4.1762
C3	1.3642	2.1051		2.2340	1.3684	2.2440	1.0751	3.2466	2.1791	3.2864
C4	1.3642	2.1051	2.2340		2.2440	1.3684	3.2466	1.0751	3.2864	2.1791
C5	2.2057	3.1702	1.3684	2.2440		1.4158	2.2289	3.3038	1.0762	2.2346
C6	2.2057	3.1702	2.2440	1.3684	1.4158		3.3038	2.2289	2.2346	1.0762
H7	2.1292	2.4968	1.0751	3.2466	2.2289	3.3038		4.2009	2.7055	4.3243
H8	2.1292	2.4968	3.2466	1.0751	3.3038	2.2289	4.2009		4.3243	2.7055
H9	3.2455	4.1762	2.1791	3.2864	1.0762	2.2346	2.7055	4.3243		2.7089
H10	3.2455	4.1762	3.2864	2.1791	2.2346	1.0762	4.3243	2.7055	2.7089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C5	107.641	N1	C3	H7	121.128
N1	C4	C6	107.641	N1	C4	H8	121.128
H2	N1	C3	125.037	H2	N1	C4	125.037
C3	N1	C4	109.926	C3	C5	C6	107.396
C3	C5	H9	125.676	C4	C6	C5	107.396
C4	C6	H10	125.676	C5	C3	H7	131.232
C5	C6	H10	126.928	C6	C4	H8	131.232
C6	C5	H9	126.928

All results from a given calculation for C₄H₅N (Pyrrole)

using model chemistry: wB97X-D/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	0.011
2	H	0.145
3	C	-0.143
4	C	-0.143
5	C	-0.168
6	C	-0.168
7	H	0.114
8	H	0.114
9	H	0.119
10	H	0.119

<r²>	84.776
(<r²>)^1/2	9.207

All results from a given calculation for C4H5N (Pyrrole)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Pyrrole)