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	hartrees
Energy at 0K	-225.634157
Energy at 298.15K	-225.640034
HF Energy	-224.837940
Nuclear repulsion energy	159.634831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3207	3087
2	A'	3183	3065
3	A'	3040	2927
4	A'	1627	1566
5	A'	1537	1480
6	A'	1442	1388
7	A'	1318	1269
8	A'	1309	1260
9	A'	1272	1224
10	A'	1027	989
11	A'	1000	962
12	A'	946	911
13	A'	874	841
14	A'	868	836
15	A"	3083	2969
16	A"	1168	1125
17	A"	996	959
18	A"	930	895
19	A"	748	721
20	A"	551	530
21	A"	358	345

Atom	x (Å)	y (Å)	z (Å)
N1	-1.212	0.359	0.000
C2	0.000	1.140	0.000
N3	1.126	0.508	0.000
C4	0.739	-0.907	0.000
C5	-0.769	-0.860	0.000
H6	-0.073	2.226	0.000
H7	1.149	-1.412	0.887
H8	1.149	-1.412	-0.887
H9	-1.444	-1.716	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4415	2.3429	2.3254	1.2968	2.1869	3.0816	3.0816	2.0883
C2	1.4415		1.2917	2.1763	2.1428	1.0886	2.9358	2.9358	3.2006
N3	2.3429	1.2917		1.4672	2.3378	2.0954	2.1149	2.1149	3.3993
C4	2.3254	2.1763	1.4672		1.5089	3.2366	1.1002	1.1002	2.3281
C5	1.2968	2.1428	2.3378	1.5089		3.1636	2.1846	2.1846	1.0903
H6	2.1869	1.0886	2.0954	3.2366	3.1636		3.9388	3.9388	4.1741
H7	3.0816	2.9358	2.1149	1.1002	2.1846	3.9388		1.7748	2.7578
H8	3.0816	2.9358	2.1149	1.1002	2.1846	3.9388	1.7748		2.7578
H9	2.0883	3.2006	3.3993	2.3281	1.0903	4.1741	2.7578	2.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.904	N1	C2	H6	118.964
N1	C5	C4	111.735	N1	C5	H9	121.817
C2	N1	C5	102.859	C2	N3	C4	103.974
N3	C2	H6	123.132	N3	C4	C5	103.529
N3	C4	H7	110.104	N3	C4	H8	110.104
C4	C5	H9	126.449	C5	C4	H7	112.776
C5	C4	H8	112.776	H7	C4	H8	107.529

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

using model chemistry: QCISD(T)/6-311G*

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: QCISD(T)/6-311G*

States and conformations

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