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	hartrees
Energy at 0K	-222.281668
Energy at 298.15K	-222.287306
HF Energy	-221.963179
Nuclear repulsion energy	154.373177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3134	1.54
2	A'	3519	3128	6.01
3	A'	3392	3015	2.53
4	A'	1635	1453	2.42
5	A'	1608	1429	2.21
6	A'	1529	1360	0.27
7	A'	1397	1241	1.31
8	A'	1356	1206	14.06
9	A'	1318	1172	0.17
10	A'	1044	928	7.96
11	A'	1023	910	7.20
12	A'	1004	893	3.80
13	A'	883	785	4.97
14	A'	860	765	1.71
15	A"	3504	3115	0.56
16	A"	1240	1102	0.74
17	A"	1038	923	4.09
18	A"	932	828	0.28
19	A"	794	706	5.67
20	A"	552	491	6.82
21	A"	368	327	5.83

Atom	x (Å)	y (Å)	z (Å)
N1	-1.276	0.361	0.000
C2	0.000	1.175	0.000
N3	1.177	0.538	0.000
C4	0.759	-0.941	0.000
C5	-0.783	-0.886	0.000
H6	-0.079	2.276	0.000
H7	1.174	-1.439	0.902
H8	1.174	-1.439	-0.902
H9	-1.437	-1.774	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.5133	2.4595	2.4161	1.3407	2.2583	3.1706	3.1706	2.1406
C2	1.5133		1.3382	2.2480	2.2043	1.1039	3.0034	3.0034	3.2800
N3	2.4595	1.3382		1.5372	2.4228	2.1440	2.1727	2.1727	3.4900
C4	2.4161	2.2480	1.5372		1.5433	3.3243	1.1101	1.1101	2.3491
C5	1.3407	2.2043	2.4228	1.5433		3.2391	2.2244	2.2244	1.1029
H6	2.2583	1.1039	2.1440	3.3243	3.2391		4.0223	4.0223	4.2712
H7	3.1706	3.0034	2.1727	1.1101	2.2244	4.0223		1.8034	2.7827
H8	3.1706	3.0034	2.1727	1.1101	2.2244	4.0223	1.8034		2.7827
H9	2.1406	3.2800	3.4900	2.3491	1.1029	4.2712	2.7827	2.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	119.069	N1	C2	H6	118.440
N1	C5	C4	113.626	N1	C5	H9	122.033
C2	N1	C5	100.957	C2	N3	C4	102.628
N3	C2	H6	122.491	N3	C4	C5	103.719
N3	C4	H7	109.254	N3	C4	H8	109.254
C4	C5	H9	124.341	C5	C4	H7	112.904
C5	C4	H8	112.904	H7	C4	H8	108.636

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: MP2=FULL/STO-3G

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 (4H-Imidazole)

using model chemistry: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)