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	hartrees
Energy at 0K	-226.223097
Energy at 298.15K	-226.229043
HF Energy	-226.223097
Nuclear repulsion energy	163.040530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3527	48.10
2	A'	3291	3162	2.10
3	A'	3261	3133	0.92
4	A'	3257	3130	7.95
5	A'	1573	1512	12.58
6	A'	1518	1459	18.87
7	A'	1448	1391	15.75
8	A'	1381	1327	8.08
9	A'	1291	1240	0.51
10	A'	1171	1125	5.20
11	A'	1154	1109	2.66
12	A'	1102	1059	17.93
13	A'	1082	1039	34.28
14	A'	943	906	1.56
15	A'	904	869	8.45
16	A"	863	829	4.49
17	A"	806	774	29.32
18	A"	725	697	22.92
19	A"	683	656	2.97
20	A"	645	620	12.95
21	A"	513	493	95.84

Atom	x (Å)	y (Å)
N1	0.000	1.106
C2	-1.090	0.281
C3	1.120	0.300
N4	-0.743	-0.987
C5	0.635	-0.983
H6	-0.010	2.114
H7	-2.102	0.662
H8	2.120	0.705
H9	1.200	-1.905

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3671	1.3801	2.2208	2.1839	1.0082	2.1487	2.1576	3.2416
C2	1.3671		2.2108	1.3149	2.1397	2.1276	1.0813	3.2383	3.1664
C3	1.3801	2.2108		2.2645	1.3721	2.1372	3.2430	1.0787	2.2069
N4	2.2208	1.3149	2.2645		1.3784	3.1865	2.1372	3.3257	2.1488
C5	2.1839	2.1397	1.3721	1.3784		3.1641	3.1944	2.2485	1.0809
H6	1.0082	2.1276	2.1372	3.1865	3.1641		2.5469	2.5537	4.1975
H7	2.1487	1.0813	3.2430	2.1372	3.1944	2.5469		4.2227	4.1829
H8	2.1576	3.2383	1.0787	3.3257	2.2485	2.5537	4.2227		2.7681
H9	3.2416	3.1664	2.2069	2.1488	1.0809	4.1975	4.1829	2.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.779	N1	C2	H7	122.272
N1	C3	C5	105.035	N1	C3	H8	122.211
C2	N1	C3	107.170	C2	N1	H6	126.546
C2	N4	C5	105.179	C3	N1	H6	126.284
C3	C5	N4	110.836	C3	C5	H9	127.839
N4	C2	H7	125.949	N4	C5	H9	121.325
C5	C3	H8	132.754

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

using model chemistry: B3LYPultrafine/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	-0.484
2	C	0.260
3	C	0.063
4	N	-0.439
5	C	0.023
6	H	0.267
7	H	0.112
8	H	0.108
9	H	0.091

	x	y	z	Total
	1.114	3.532	0.000	3.704
CHELPG
AIM
ESP

	x	y	z
x	7.119	-0.206	0.000
y	-0.206	6.853	0.000
z	0.000	0.000	2.627

<r²>	79.700
(<r²>)^1/2	8.927

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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