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	hartrees
Energy at 0K	-224.645818
Energy at 298.15K	-224.651871
HF Energy	-224.481081
Nuclear repulsion energy	161.241422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3607	57.70
2	A'	3338	3338	1.16
3	A'	3315	3315	0.41
4	A'	3313	3313	3.04
5	A'	1533	1533	20.25
6	A'	1467	1467	6.03
7	A'	1400	1400	11.58
8	A'	1323	1323	8.64
9	A'	1279	1279	5.81
10	A'	1163	1163	1.32
11	A'	1092	1092	25.86
12	A'	1087	1087	8.57
13	A'	1045	1045	18.01
14	A'	962	962	2.75
15	A'	919	919	11.01
16	A"	902	902	3.06
17	A"	848	848	26.41
18	A"	770	770	36.17
19	A"	686	686	4.21
20	A"	658	658	42.37
21	A"	631	631	129.36

Atom	x (Å)	y (Å)
N1	0.000	1.119
C2	-1.111	0.288
C3	1.132	0.297
N4	-0.754	-0.996
C5	0.655	-0.993
H6	0.001	2.130
H7	-2.117	0.665
H8	2.130	0.693
H9	1.214	-1.910

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3871	1.3984	2.2453	2.2108	1.0110	2.1650	2.1721	3.2627
C2	1.3871		2.2424	1.3325	2.1811	2.1515	1.0745	3.2660	3.1990
C3	1.3984	2.2424		2.2869	1.3755	2.1531	3.2693	1.0740	2.2086
N4	2.2453	1.3325	2.2869		1.4091	3.2158	2.1484	3.3426	2.1701
C5	2.2108	2.1811	1.3755	1.4091		3.1903	3.2296	2.2404	1.0739
H6	1.0110	2.1515	2.1531	3.2158	3.1903		2.5754	2.5681	4.2176
H7	2.1650	1.0745	3.2693	2.1484	3.2296	2.5754		4.2470	4.2100
H8	2.1721	3.2660	1.0740	3.3426	2.2404	2.5681	4.2470		2.7594
H9	3.2627	3.1990	2.2086	2.1701	1.0739	4.2176	4.2100	2.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.285	N1	C2	H7	122.662
N1	C3	C5	105.689	N1	C3	H8	122.392
C2	N1	C3	107.227	C2	N1	H6	126.870
C2	N4	C5	105.385	C3	N1	H6	125.903
C3	C5	N4	110.414	C3	C5	H9	128.330
N4	C2	H7	126.052	N4	C5	H9	121.256
C5	C3	H8	131.919

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

using model chemistry: B2PLYP/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	-0.707
2	C	0.275
3	C	0.029
4	N	-0.501
5	C	-0.075
6	H	0.334
7	H	0.226
8	H	0.216
9	H	0.203

	x	y	z	Total
	1.210	3.682	0.000	3.876
CHELPG
AIM
ESP

	x	y	z
x	6.512	-0.276	0.000
y	-0.276	6.269	0.000
z	0.000	0.000	1.868

<r²>	81.322
(<r²>)^1/2	9.018

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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