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	hartrees
Energy at 0K	-226.180467
Energy at 298.15K	-226.186483
HF Energy	-226.180467
Nuclear repulsion energy	163.930940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3550	60.02
2	A'	3311	3161	1.40
3	A'	3280	3131	0.46
4	A'	3277	3128	5.91
5	A'	1583	1511	14.16
6	A'	1532	1463	16.49
7	A'	1464	1398	13.55
8	A'	1395	1332	7.74
9	A'	1292	1234	0.63
10	A'	1195	1140	4.34
11	A'	1164	1111	2.23
12	A'	1116	1065	21.94
13	A'	1093	1043	30.69
14	A'	949	906	1.49
15	A'	908	867	9.02
16	A"	877	837	4.51
17	A"	828	791	27.11
18	A"	742	708	25.80
19	A"	692	661	2.62
20	A"	655	625	13.79
21	A"	544	519	86.34

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.082	0.280
C3	1.113	0.298
N4	-0.741	-0.980
C5	0.633	-0.981
H6	-0.010	2.105
H7	-2.092	0.663
H8	2.111	0.703
H9	1.194	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3583	1.3733	2.2101	2.1763	1.0036	2.1375	2.1487	3.2325
C2	1.3583		2.1951	1.3056	2.1282	2.1164	1.0806	3.2209	3.1529
C3	1.3733	2.1951		2.2524	1.3654	2.1283	3.2262	1.0771	2.2014
N4	2.2101	1.3056	2.2524		1.3744	3.1710	2.1273	3.3122	2.1436
C5	2.1763	2.1282	1.3654	1.3744		3.1520	3.1824	2.2402	1.0790
H6	1.0036	2.1164	2.1283	3.1710	3.1520		2.5325	2.5432	4.1845
H7	2.1375	1.0806	3.2262	2.1273	3.1824	2.5325		4.2036	4.1688
H8	2.1487	3.2209	1.0771	3.3122	2.2402	2.5432	4.2036		2.7618
H9	3.2325	3.1529	2.2014	2.1436	1.0790	4.1845	4.1688	2.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.108	N1	C2	H7	122.015
N1	C3	C5	105.240	N1	C3	H8	122.073
C2	N1	C3	106.945	C2	N1	H6	126.634
C2	N4	C5	105.117	C3	N1	H6	126.421
C3	C5	N4	110.589	C3	C5	H9	128.085
N4	C2	H7	125.877	N4	C5	H9	121.326
C5	C3	H8	132.687

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.277
2	C	0.025
3	C	-0.118
4	N	-0.279
5	C	-0.092
6	H	0.291
7	H	0.156
8	H	0.155
9	H	0.138

	x	y	z	Total
	1.079	3.500	0.000	3.662
CHELPG
AIM
ESP

	x	y	z
x	7.231	-0.200	0.000
y	-0.200	6.913	0.000
z	0.000	0.000	3.135

<r²>	78.855
(<r²>)^1/2	8.880

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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