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	hartrees
Energy at 0K	-225.575051
Energy at 298.15K	-225.581038
HF Energy	-224.833398
Nuclear repulsion energy	162.436400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3718	3557	76.61
2	A'	3317	3174	1.37
3	A'	3289	3147	0.82
4	A'	3285	3143	5.41
5	A'	1599	1530	11.71
6	A'	1552	1485	21.35
7	A'	1501	1436	15.87
8	A'	1401	1340	6.98
9	A'	1294	1238	0.69
10	A'	1189	1138	7.39
11	A'	1161	1111	1.90
12	A'	1112	1064	18.55
13	A'	1091	1044	30.02
14	A'	946	905	1.97
15	A'	912	872	6.70
16	A"	870	832	2.47
17	A"	835	798	32.05
18	A"	741	709	33.63
19	A"	685	656	2.72
20	A"	648	620	13.33
21	A"	500	478	89.02

Atom	x (Å)	y (Å)
N1	0.000	1.109
C2	-1.090	0.282
C3	1.123	0.305
N4	-0.748	-0.993
C5	0.637	-0.987
H6	-0.015	2.120
H7	-2.110	0.667
H8	2.133	0.713
H9	1.210	-1.915

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3683	1.3811	2.2315	2.1911	1.0113	2.1559	2.1691	3.2570
C2	1.3683		2.2128	1.3197	2.1424	2.1295	1.0907	3.2508	3.1797
C3	1.3811	2.2128		2.2776	1.3812	2.1425	3.2532	1.0886	2.2219
N4	2.2315	1.3197	2.2776		1.3848	3.1986	2.1471	3.3479	2.1639
C5	2.1911	2.1424	1.3812	1.3848		3.1754	3.2062	2.2645	1.0902
H6	1.0113	2.1295	2.1425	3.1986	3.1754		2.5496	2.5681	4.2171
H7	2.1559	1.0907	3.2532	2.1471	3.2062	2.5496		4.2428	4.2053
H8	2.1691	3.2508	1.0886	3.3479	2.2645	2.5681	4.2428		2.7850
H9	3.2570	3.1797	2.2219	2.1639	1.0902	4.2171	4.2053	2.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.224	N1	C2	H7	122.104
N1	C3	C5	104.974	N1	C3	H8	122.427
C2	N1	C3	107.187	C2	N1	H6	126.346
C2	N4	C5	104.754	C3	N1	H6	126.467
C3	C5	N4	110.861	C3	C5	H9	127.677
N4	C2	H7	125.672	N4	C5	H9	121.462
C5	C3	H8	132.599

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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