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	hartrees
Energy at 0K	-226.214178
Energy at 298.15K	-226.220195
HF Energy	-226.214178
Nuclear repulsion energy	163.952632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3544	70.23
2	A'	3310	3161	0.49
3	A'	3278	3130	0.55
4	A'	3275	3128	5.25
5	A'	1586	1514	13.92
6	A'	1526	1458	21.98
7	A'	1461	1395	15.46
8	A'	1395	1332	7.43
9	A'	1294	1236	0.45
10	A'	1185	1132	4.62
11	A'	1163	1111	2.66
12	A'	1114	1064	27.41
13	A'	1087	1039	37.80
14	A'	955	912	2.78
15	A'	917	876	6.44
16	A"	886	846	6.07
17	A"	823	786	32.81
18	A"	736	703	43.99
19	A"	687	656	4.21
20	A"	650	621	12.13
21	A"	539	515	96.41

Atom	x (Å)	y (Å)
N1	0.000	1.099
C2	-1.084	0.281
C3	1.114	0.297
N4	-0.739	-0.978
C5	0.633	-0.979
H6	-0.010	2.103
H7	-2.095	0.660
H8	2.112	0.698
H9	1.193	-1.900

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3587	1.3728	2.2050	2.1725	1.0038	2.1402	2.1500	3.2275
C2	1.3587		2.1982	1.3056	2.1297	2.1153	1.0787	3.2237	3.1528
C3	1.3728	2.1982		2.2489	1.3634	2.1276	3.2287	1.0760	2.1979
N4	2.2050	1.3056	2.2489		1.3716	3.1662	2.1260	3.3073	2.1402
C5	2.1725	2.1297	1.3634	1.3716		3.1485	3.1816	2.2363	1.0777
H6	1.0038	2.1153	2.1276	3.1662	3.1485		2.5352	2.5455	4.1797
H7	2.1402	1.0787	3.2287	2.1260	3.1816	2.5352		4.2069	4.1660
H8	2.1500	3.2237	1.0760	3.3073	2.2363	2.5455	4.2069		2.7556
H9	3.2275	3.1528	2.1979	2.1402	1.0777	4.1797	4.1660	2.7556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.696	N1	C2	H7	122.401
N1	C3	C5	105.118	N1	C3	H8	122.330
C2	N1	C3	107.178	C2	N1	H6	126.452
C2	N4	C5	105.380	C3	N1	H6	126.370
C3	C5	N4	110.627	C3	C5	H9	128.033
N4	C2	H7	125.903	N4	C5	H9	121.340
C5	C3	H8	132.552

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

using model chemistry: wB97X-D/TZVP

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	-0.145
2	C	-0.096
3	C	-0.143
4	N	-0.135
5	C	-0.132
6	H	0.252
7	H	0.129
8	H	0.138
9	H	0.132

	x	y	z	Total
	1.170	3.723	0.000	3.902
CHELPG
AIM
ESP

	x	y	z
x	7.620	-0.079	0.000
y	-0.079	7.356	0.000
z	0.000	0.000	4.204

<r²>	79.332
(<r²>)^1/2	8.907

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

using model chemistry: wB97X-D/TZVP

States and conformations

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