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	hartrees
Energy at 0K	-225.952169
Energy at 298.15K	-225.958006
HF Energy	-225.952169
Nuclear repulsion energy	162.204556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3531	33.72
2	A'	3224	3180	1.99
3	A'	3196	3152	1.47
4	A'	3190	3146	6.49
5	A'	1521	1500	9.94
6	A'	1474	1454	16.64
7	A'	1410	1391	11.94
8	A'	1346	1327	7.98
9	A'	1246	1228	0.66
10	A'	1156	1141	3.71
11	A'	1121	1106	3.31
12	A'	1076	1062	24.26
13	A'	1055	1040	24.06
14	A'	912	899	1.69
15	A'	869	857	8.96
16	A"	819	807	7.90
17	A"	757	747	38.50
18	A"	686	677	16.76
19	A"	666	657	1.16
20	A"	628	619	16.27
21	A"	507	500	83.84

Atom	x (Å)	y (Å)
N1	0.000	1.110
C2	-1.095	0.282
C3	1.125	0.305
N4	-0.745	-0.996
C5	0.637	-0.987
H6	-0.007	2.126
H7	-2.114	0.667
H8	2.130	0.719
H9	1.207	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3728	1.3836	2.2342	2.1922	1.0160	2.1602	2.1660	3.2575
C2	1.3728		2.2204	1.3253	2.1475	2.1408	1.0892	3.2548	3.1827
C3	1.3836	2.2204		2.2785	1.3818	2.1446	3.2595	1.0868	2.2219
N4	2.2342	1.3253	2.2785		1.3821	3.2082	2.1537	3.3480	2.1581
C5	2.1922	2.1475	1.3818	1.3821		3.1796	3.2101	2.2675	1.0891
H6	1.0160	2.1408	2.1446	3.2082	3.1796		2.5629	2.5595	4.2201
H7	2.1602	1.0892	3.2595	2.1537	3.2101	2.5629		4.2448	4.2070
H8	2.1660	3.2548	1.0868	3.3480	2.2675	2.5595	4.2448		2.7910
H9	3.2575	3.1827	2.2219	2.1581	1.0891	4.2201	4.2070	2.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.786	N1	C2	H7	122.242
N1	C3	C5	104.887	N1	C3	H8	122.049
C2	N1	C3	107.324	C2	N1	H6	126.671
C2	N4	C5	104.952	C3	N1	H6	126.005
C3	C5	N4	111.051	C3	C5	H9	127.721
N4	C2	H7	125.973	N4	C5	H9	121.228
C5	C3	H8	133.064

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

using model chemistry: PBEPBE/6-31G**

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	-0.468
2	C	0.232
3	C	0.048
4	N	-0.418
5	C	-0.002
6	H	0.267
7	H	0.122
8	H	0.117
9	H	0.102

	x	y	z	Total
	1.085	3.497	0.000	3.662
CHELPG
AIM
ESP

	x	y	z
x	7.365	-0.202	0.000
y	-0.202	7.065	0.000
z	0.000	0.000	2.675

<r²>	80.331
(<r²>)^1/2	8.963

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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