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	hartrees
Energy at 0K	-224.702316
Energy at 298.15K	-224.708492
HF Energy	-224.702316
Nuclear repulsion energy	160.314909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3147	11.15
2	A'	3456	3110	7.48
3	A'	3255	2929	6.16
4	A'	1786	1607	54.98
5	A'	1700	1530	22.79
6	A'	1586	1427	26.25
7	A'	1432	1289	37.27
8	A'	1423	1281	9.69
9	A'	1397	1257	3.89
10	A'	1097	987	77.75
11	A'	1068	961	12.64
12	A'	1009	908	3.36
13	A'	952	857	1.58
14	A'	947	852	20.76
15	A"	3311	2979	9.01
16	A"	1273	1146	0.12
17	A"	1137	1023	18.82
18	A"	1074	966	0.01
19	A"	863	777	9.21
20	A"	628	566	37.43
21	A"	427	385	9.46

Atom	x (Å)	y (Å)	z (Å)
N1	1.120	0.531	0.000
C2	0.771	-0.868	0.000
N3	-0.483	-1.115	0.000
C4	-1.163	0.190	0.000
C5	0.000	1.160	0.000
H6	1.538	-1.607	0.000
H7	-1.791	0.289	0.876
H8	-1.791	0.289	-0.876
H9	-0.065	2.227	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4416	2.2971	2.3081	1.2846	2.1786	3.0496	3.0496	2.0688
C2	1.4416		1.2782	2.2050	2.1698	1.0654	2.9449	2.9449	3.2057
N3	2.2971	1.2782		1.4720	2.3256	2.0805	2.1096	2.1096	3.3677
C4	2.3081	2.2050	1.4720		1.5141	3.2451	1.0825	1.0825	2.3135
C5	1.2846	2.1698	2.3256	1.5141		3.1663	2.1758	2.1758	1.0687
H6	2.1786	1.0654	2.0805	3.2451	3.1663		3.9307	3.9307	4.1558
H7	3.0496	2.9449	2.1096	1.0825	2.1758	3.9307		1.7521	2.7390
H8	3.0496	2.9449	2.1096	1.0825	2.1758	3.9307	1.7521		2.7390
H9	2.0688	3.2057	3.3677	2.3135	1.0687	4.1558	2.7390	2.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	115.128	N1	C2	H6	119.945
N1	C5	C4	110.853	N1	C5	H9	122.810
C2	N1	C5	105.339	C2	N3	C4	106.386
N3	C2	H6	124.927	N3	C4	C5	102.294
N3	C4	H7	110.418	N3	C4	H8	110.418
C4	C5	H9	126.337	C5	C4	H7	112.796
C5	C4	H8	112.796	H7	C4	H8	108.057

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: HF/LANL2DZ

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	-0.242
2	C	-0.047
3	N	-0.201
4	C	-0.380
5	C	-0.076
6	H	0.241
7	H	0.236
8	H	0.236
9	H	0.233

	x	y	z	Total
	-1.705	1.884	0.000	2.541
CHELPG
AIM
ESP

	x	y	z
x	6.865	-0.639	0.000
y	-0.639	5.945	0.000
z	0.000	0.000	3.294

<r²>	82.632
(<r²>)^1/2	9.090

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)