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	hartrees
Energy at 0K	-224.862256
Energy at 298.15K	-224.868385
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	3482	64.25
2	A'	3353	3208	0.67
3	A'	3328	3183	0.03
4	A'	3325	3181	3.14
5	A'	1553	1486	21.45
6	A'	1484	1419	7.08
7	A'	1414	1353	12.91
8	A'	1347	1288	10.91
9	A'	1290	1235	0.76
10	A'	1168	1118	0.90
11	A'	1129	1080	16.93
12	A'	1106	1058	15.81
13	A'	1067	1021	26.62
14	A'	966	924	3.46
15	A'	921	882	10.02
16	A"	935	895	2.32
17	A"	871	834	23.04
18	A"	795	761	37.02
19	A"	691	661	0.00
20	A"	681	651	173.60
21	A"	655	626	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)