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	hartrees
Energy at 0K	-224.862256
Energy at 298.15K	-224.868375
HF Energy	-224.862256
Nuclear repulsion energy	162.343814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3476	64.25
2	A'	3353	3202	0.67
3	A'	3328	3178	0.03
4	A'	3325	3175	3.14
5	A'	1553	1483	21.45
6	A'	1484	1417	7.08
7	A'	1414	1351	12.91
8	A'	1347	1286	10.91
9	A'	1290	1232	0.76
10	A'	1168	1115	0.90
11	A'	1129	1078	16.93
12	A'	1106	1056	15.81
13	A'	1067	1019	26.62
14	A'	966	922	3.46
15	A'	921	880	10.02
16	A"	935	893	2.32
17	A"	871	832	23.04
18	A"	795	759	37.02
19	A"	691	660	0.00
20	A"	681	650	173.60
21	A"	655	625	18.77

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.106	0.292
C3	1.126	0.291
N4	-0.747	-0.978
C5	0.648	-0.994
H6	0.000	2.117
H7	-2.112	0.670
H8	2.125	0.683
H9	1.204	-1.912

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3748	1.3917	2.2153	2.2001	1.0083	2.1570	2.1669	3.2518
C2	1.3748		2.2323	1.3192	2.1749	2.1340	1.0750	3.2544	3.1931
C3	1.3917	2.2323		2.2618	1.3712	2.1451	3.2605	1.0727	2.2043
N4	2.2153	1.3192	2.2618		1.3945	3.1829	2.1402	3.3168	2.1634
C5	2.2001	2.1749	1.3712	1.3945		3.1775	3.2232	2.2347	1.0735
H6	1.0083	2.1340	2.1451	3.1829	3.1775		2.5600	2.5630	4.2049
H7	2.1570	1.0750	3.2605	2.1402	3.2232	2.5600		4.2369	4.2036
H8	2.1669	3.2544	1.0727	3.3168	2.2347	2.5630	4.2369		2.7534
H9	3.2518	3.1931	2.2043	2.1634	1.0735	4.2049	4.2036	2.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	110.623	N1	C2	H7	122.933
N1	C3	C5	105.555	N1	C3	H8	122.587
C2	N1	C3	107.589	C2	N1	H6	126.455
C2	N4	C5	106.503	C3	N1	H6	125.956
C3	C5	N4	109.730	C3	C5	H9	128.348
N4	C2	H7	126.444	N4	C5	H9	121.922
C5	C3	H8	131.857

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

using model chemistry: B1B95/3-21G*

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	-0.739
2	C	0.273
3	C	0.022
4	N	-0.515
5	C	-0.093
6	H	0.347
7	H	0.246
8	H	0.236
9	H	0.222

	x	y	z	Total
	1.219	3.697	0.000	3.893
CHELPG
AIM
ESP

	x	y	z
x	6.509	-0.269	0.000
y	-0.269	6.218	0.000
z	0.000	0.000	1.909

<r²>	80.261
(<r²>)^1/2	8.959

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

using model chemistry: B1B95/3-21G*

States and conformations

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