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	hartrees
Energy at 0K	-225.688686
Energy at 298.15K	-225.694717
HF Energy	-224.838196
Nuclear repulsion energy	163.642155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3559	80.81
2	A'	3338	3162	1.02
3	A'	3310	3135	0.89
4	A'	3308	3133	3.09
5	A'	1606	1521	13.94
6	A'	1554	1472	20.66
7	A'	1493	1414	21.89
8	A'	1404	1330	8.06
9	A'	1312	1242	0.58
10	A'	1184	1121	8.44
11	A'	1179	1117	0.51
12	A'	1128	1069	13.62
13	A'	1104	1045	34.66
14	A'	955	905	1.40
15	A'	918	869	7.82
16	A"	886	839	2.07
17	A"	855	810	26.12
18	A"	760	719	28.86
19	A"	693	657	2.79
20	A"	654	619	14.36
21	A"	526	498	93.90

Atom	x (Å)	y (Å)
N1	0.000	1.104
C2	-1.083	0.280
C3	1.116	0.298
N4	-0.745	-0.983
C5	0.635	-0.982
H6	-0.012	2.107
H7	-2.091	0.663
H8	2.113	0.702
H9	1.196	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3607	1.3765	2.2163	2.1807	1.0028	2.1376	2.1510	3.2355
C2	1.3607		2.1983	1.3072	2.1314	2.1175	1.0790	3.2233	3.1548
C3	1.3765	2.1983		2.2590	1.3670	2.1318	3.2277	1.0760	2.2015
N4	2.2163	1.3072	2.2590		1.3804	3.1757	2.1262	3.3176	2.1477
C5	2.1807	2.1314	1.3670	1.3804		3.1560	3.1842	2.2401	1.0776
H6	1.0028	2.1175	2.1318	3.1757	3.1560		2.5317	2.5478	4.1872
H7	2.1376	1.0790	3.2277	2.1262	3.1842	2.5317		4.2046	4.1695
H8	2.1510	3.2233	1.0760	3.3176	2.2401	2.5478	4.2046		2.7605
H9	3.2355	3.1548	2.2015	2.1477	1.0776	4.1872	4.1695	2.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.326	N1	C2	H7	121.939
N1	C3	C5	105.286	N1	C3	H8	122.103
C2	N1	C3	106.854	C2	N1	H6	126.590
C2	N4	C5	104.913	C3	N1	H6	126.556
C3	C5	N4	110.621	C3	C5	H9	128.074
N4	C2	H7	125.735	N4	C5	H9	121.306
C5	C3	H8	132.611

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

using model chemistry: CCD/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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All results from a given calculation for C3H4N2 (1H-Imidazole)

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

States and conformations

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