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	hartrees
Energy at 0K	-225.964420
Energy at 298.15K	-225.970255
HF Energy	-225.964420
Nuclear repulsion energy	162.069002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3538	40.09
2	A'	3222	3186	1.50
3	A'	3200	3163	1.17
4	A'	3193	3157	4.13
5	A'	1511	1494	9.68
6	A'	1462	1446	20.94
7	A'	1401	1385	12.28
8	A'	1340	1325	6.41
9	A'	1241	1227	0.60
10	A'	1152	1138	3.21
11	A'	1118	1106	4.08
12	A'	1074	1061	29.40
13	A'	1050	1039	27.77
14	A'	910	900	2.30
15	A'	869	859	6.86
16	A"	824	814	9.70
17	A"	760	751	54.28
18	A"	688	680	34.34
19	A"	659	652	2.51
20	A"	622	615	14.28
21	A"	507	501	86.80

Atom	x (Å)	y (Å)
N1	0.000	1.111
C2	-1.097	0.284
C3	1.126	0.305
N4	-0.745	-0.995
C5	0.638	-0.990
H6	-0.008	2.128
H7	-2.117	0.666
H8	2.132	0.717
H9	1.206	-1.919

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3741	1.3847	2.2336	2.1955	1.0167	2.1634	2.1685	3.2609
C2	1.3741		2.2235	1.3265	2.1527	2.1413	1.0890	3.2585	3.1872
C3	1.3847	2.2235		2.2780	1.3838	2.1468	3.2632	1.0872	2.2251
N4	2.2336	1.3265	2.2780		1.3827	3.2081	2.1545	3.3476	2.1587
C5	2.1955	2.1527	1.3838	1.3827		3.1838	3.2144	2.2682	1.0889
H6	1.0167	2.1413	2.1468	3.2081	3.1838		2.5659	2.5640	4.2247
H7	2.1634	1.0890	3.2632	2.1545	3.2144	2.5659		4.2498	4.2102
H8	2.1685	3.2585	1.0872	3.3476	2.2682	2.5640	4.2498		2.7931
H9	3.2609	3.1872	2.2251	2.1587	1.0889	4.2247	4.2102	2.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.585	N1	C2	H7	122.465
N1	C3	C5	104.943	N1	C3	H8	122.166
C2	N1	C3	107.404	C2	N1	H6	126.529
C2	N4	C5	105.209	C3	N1	H6	126.067
C3	C5	N4	110.858	C3	C5	H9	127.884
N4	C2	H7	125.950	N4	C5	H9	121.258
C5	C3	H8	132.891

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.314
2	C	0.021
3	C	-0.107
4	N	-0.261
5	C	-0.108
6	H	0.307
7	H	0.156
8	H	0.159
9	H	0.146

	x	y	z	Total
	1.178	3.636	0.000	3.822
CHELPG
AIM
ESP

	x	y	z
x	8.477	0.054	0.000
y	0.054	8.177	0.000
z	0.000	0.000	4.729

<r²>	81.135
(<r²>)^1/2	9.007

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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