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	hartrees
Energy at 0K	-210.085384
Energy at 298.15K	-210.091433
HF Energy	-210.085384
Nuclear repulsion energy	158.844306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3142	7.66
2	A'	3272	3117	4.75
3	A'	3230	3076	11.46
4	A'	3070	2924	2.90
5	A'	1674	1595	21.45
6	A'	1612	1536	9.43
7	A'	1411	1344	12.43
8	A'	1378	1312	27.27
9	A'	1315	1253	8.56
10	A'	1281	1220	7.59
11	A'	1151	1097	4.88
12	A'	1058	1008	8.48
13	A'	979	932	21.41
14	A'	955	909	5.73
15	A'	857	817	0.34
16	A'	850	810	3.54
17	A"	3113	2966	2.17
18	A"	1127	1074	0.00
19	A"	977	931	0.90
20	A"	953	908	23.25
21	A"	772	736	0.82
22	A"	708	674	42.21
23	A"	545	519	16.70
24	A"	328	312	3.00

Atom	x (Å)	y (Å)	z (Å)
N1	1.132	0.555	0.000
C2	0.000	1.160	0.000
C3	-1.184	0.229	0.000
C4	-0.477	-1.095	0.000
C5	0.841	-0.842	0.000
H6	-0.074	2.245	0.000
H7	-1.818	0.382	0.883
H8	-1.818	0.382	-0.883
H9	-0.961	-2.063	0.000
H10	1.664	-1.546	0.000

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10
N1		1.2834	2.3391	2.3047	1.4266	2.0757	3.0840	3.0840	3.3516	2.1671
C2	1.2834		1.5059	2.3045	2.1709	1.0875	2.1652	2.1652	3.3626	3.1762
C3	2.3391	1.5059		1.5013	2.2912	2.3011	1.0974	1.0974	2.3029	3.3562
C4	2.3047	2.3045	1.5013		1.3425	3.3638	2.1816	2.1816	1.0820	2.1881
C5	1.4266	2.1709	2.2912	1.3425		3.2190	3.0575	3.0575	2.1769	1.0829
H6	2.0757	1.0875	2.3011	3.3638	3.2190		2.7000	2.7000	4.3978	4.1697
H7	3.0840	2.1652	1.0974	2.1816	3.0575	2.7000		1.7656	2.7372	4.0769
H8	3.0840	2.1652	1.0974	2.1816	3.0575	2.7000	1.7656		2.7372	4.0769
H9	3.3516	3.3626	2.3029	1.0820	2.1769	4.3978	2.7372	2.7372		2.6754
H10	2.1671	3.1762	3.3562	2.1881	1.0829	4.1697	4.0769	4.0769	2.6754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	113.743	N1	C2	H6	121.981
N1	C5	C4	112.636	N1	C5	H10	118.793
C2	N1	C5	106.345	C2	C3	C4	100.052
C2	C3	H7	111.590	C2	C3	H8	111.590
C3	C2	H6	124.276	C3	C4	C5	107.225
C3	C4	H9	125.339	C4	C3	H7	113.262
C4	C3	H8	113.262	C4	C5	H10	128.571
C5	C4	H9	127.435	H7	C3	H8	107.117

All results from a given calculation for C₄H₅N (3H-pyrrole)

using model chemistry: wB97X-D/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	-0.186
2	C	-0.037
3	C	-0.414
4	C	-0.002
5	C	-0.230
6	H	0.159
7	H	0.194
8	H	0.194
9	H	0.165
10	H	0.158

	x	y	z	Total
	-2.683	-0.433	0.000	2.718
CHELPG
AIM
ESP

	x	y	z
x	8.639	-0.111	0.000
y	-0.111	8.095	0.000
z	0.000	0.000	5.115

<r²>	87.178
(<r²>)^1/2	9.337

All results from a given calculation for C4H5N (3H-pyrrole)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (3H-pyrrole)