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	hartrees
Energy at 0K	-224.690307
Energy at 298.15K	-224.696261
HF Energy	-224.690307
Nuclear repulsion energy	160.537316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3456	32.65
2	A'	3245	3215	1.24
3	A'	3222	3192	0.74
4	A'	3218	3188	3.30
5	A'	1482	1469	18.26
6	A'	1416	1403	5.55
7	A'	1349	1336	8.28
8	A'	1282	1271	9.38
9	A'	1238	1227	1.13
10	A'	1122	1112	1.04
11	A'	1088	1079	17.49
12	A'	1062	1052	15.84
13	A'	1023	1014	18.42
14	A'	931	923	3.25
15	A'	884	876	11.15
16	A"	866	858	5.10
17	A"	799	792	36.20
18	A"	733	726	33.20
19	A"	666	660	1.00
20	A"	639	633	44.49
21	A"	611	605	113.63

Atom	x (Å)	y (Å)
N1	0.000	1.122
C2	-1.114	0.289
C3	1.136	0.302
N4	-0.756	-1.004
C5	0.654	-0.996
H6	0.004	2.144
H7	-2.130	0.670
H8	2.142	0.705
H9	1.221	-1.920

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3908	1.4006	2.2558	2.2166	1.0217	2.1769	2.1825	3.2780
C2	1.3908		2.2500	1.3414	2.1856	2.1654	1.0846	3.2827	3.2146
C3	1.4006	2.2500		2.2988	1.3852	2.1611	3.2860	1.0839	2.2245
N4	2.2558	1.3414	2.2988		1.4096	3.2375	2.1651	3.3642	2.1789
C5	2.2166	2.1856	1.3852	1.4096		3.2061	3.2439	2.2604	1.0844
H6	1.0217	2.1654	2.1611	3.2375	3.2061		2.5931	2.5770	4.2421
H7	2.1769	1.0846	3.2860	2.1651	3.2439	2.5931		4.2719	4.2349
H8	2.1825	3.2827	1.0839	3.3642	2.2604	2.5770	4.2719		2.7824
H9	3.2780	3.2146	2.2245	2.1789	1.0844	4.2421	4.2349	2.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.290	N1	C2	H7	122.663
N1	C3	C5	105.436	N1	C3	H8	122.398
C2	N1	C3	107.418	C2	N1	H6	127.013
C2	N4	C5	105.186	C3	N1	H6	125.569
C3	C5	N4	110.671	C3	C5	H9	128.103
N4	C2	H7	126.047	N4	C5	H9	121.226
C5	C3	H8	132.166

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: PBEPBE/3-21G

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	-0.669
2	C	0.238
3	C	0.016
4	N	-0.474
5	C	-0.091
6	H	0.328
7	H	0.230
8	H	0.216
9	H	0.205

	x	y	z	Total
	1.161	3.621	0.000	3.802
CHELPG
AIM
ESP

	x	y	z
x	6.821	-0.264	0.000
y	-0.264	6.506	0.000
z	0.000	0.000	1.951

<r²>	81.733
(<r²>)^1/2	9.041

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)