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	hartrees
Energy at 0K	-225.542611
Energy at 298.15K	-225.548522
HF Energy	-224.811758
Nuclear repulsion energy	162.842662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3508	63.29
2	A'	3309	3152	2.36
3	A'	3283	3127	1.75
4	A'	3280	3124	6.54
5	A'	1607	1531	13.26
6	A'	1555	1481	19.54
7	A'	1489	1418	24.93
8	A'	1407	1340	9.49
9	A'	1311	1249	0.56
10	A'	1182	1126	3.76
11	A'	1175	1119	5.23
12	A'	1128	1074	13.21
13	A'	1101	1048	38.89
14	A'	951	906	1.85
15	A'	914	871	7.14
16	A"	839	799	5.17
17	A"	820	781	35.07
18	A"	717	682	28.75
19	A"	680	648	7.05
20	A"	636	606	18.25
21	A"	477	454	110.01

Atom	x (Å)	y (Å)
N1	0.000	1.107
C2	-1.089	0.282
C3	1.122	0.299
N4	-0.748	-0.988
C5	0.638	-0.983
H6	-0.011	2.118
H7	-2.104	0.663
H8	2.125	0.704
H9	1.200	-1.908

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3664	1.3827	2.2245	2.1850	1.0106	2.1505	2.1625	3.2456
C2	1.3664		2.2112	1.3154	2.1410	2.1289	1.0838	3.2414	3.1689
C3	1.3827	2.2112		2.2694	1.3697	2.1427	3.2464	1.0815	2.2085
N4	2.2245	1.3154	2.2694		1.3857	3.1919	2.1367	3.3334	2.1545
C5	2.1850	2.1410	1.3697	1.3857		3.1675	3.1980	2.2481	1.0831
H6	1.0106	2.1289	2.1427	3.1919	3.1675		2.5493	2.5609	4.2043
H7	2.1505	1.0838	3.2464	2.1367	3.1980	2.5493		4.2288	4.1870
H8	2.1625	3.2414	1.0815	3.3334	2.2481	2.5609	4.2288		2.7709
H9	3.2456	3.1689	2.2085	2.1545	1.0831	4.2043	4.1870	2.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.075	N1	C2	H7	122.311
N1	C3	C5	105.094	N1	C3	H8	122.222
C2	N1	C3	107.092	C2	N1	H6	126.526
C2	N4	C5	104.837	C3	N1	H6	126.383
C3	C5	N4	110.901	C3	C5	H9	128.039
N4	C2	H7	125.614	N4	C5	H9	121.059
C5	C3	H8	132.684

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

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

using model chemistry: QCISD/6-31G*

States and conformations

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