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	hartrees
Energy at 0K	-225.862579
Energy at 298.15K	-225.868679
HF Energy	-224.896012
Nuclear repulsion energy	164.351622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3525	81.32
2	A'	3358	3132	1.02
3	A'	3329	3105	0.71
4	A'	3324	3100	3.38
5	A'	1617	1508	11.92
6	A'	1566	1461	20.13
7	A'	1499	1398	17.69
8	A'	1411	1316	6.73
9	A'	1325	1236	0.75
10	A'	1194	1113	7.57
11	A'	1182	1102	1.26
12	A'	1128	1052	14.43
13	A'	1110	1035	38.51
14	A'	965	900	1.42
15	A'	930	867	6.95
16	A"	916	854	1.86
17	A"	879	820	28.36
18	A"	776	723	42.26
19	A"	698	651	4.34
20	A"	662	618	12.22
21	A"	553	516	93.60

Atom	x (Å)	y (Å)
N1	0.000	1.100
C2	-1.079	0.279
C3	1.111	0.296
N4	-0.742	-0.978
C5	0.633	-0.978
H6	-0.013	2.097
H7	-2.080	0.657
H8	2.103	0.692
H9	1.191	-1.889

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3557	1.3716	2.2064	2.1723	0.9968	2.1265	2.1419	3.2177
C2	1.3557		2.1902	1.3014	2.1236	2.1072	1.0700	3.2080	3.1391
C3	1.3716	2.1902		2.2487	1.3611	2.1228	3.2115	1.0672	2.1865
N4	2.2064	1.3014	2.2487		1.3743	3.1599	2.1127	3.2980	2.1370
C5	2.1723	2.1236	1.3611	1.3743		3.1419	3.1672	2.2244	1.0686
H6	0.9968	2.1072	2.1228	3.1599	3.1419		2.5190	2.5397	4.1637
H7	2.1265	1.0700	3.2115	2.1127	3.1672	2.5190		4.1825	4.1452
H8	2.1419	3.2080	1.0672	3.2980	2.2244	2.5397	4.1825		2.7366
H9	3.2177	3.1391	2.1865	2.1370	1.0686	4.1637	4.1452	2.7366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.261	N1	C2	H7	122.044
N1	C3	C5	105.295	N1	C3	H8	122.373
C2	N1	C3	106.843	C2	N1	H6	126.533
C2	N4	C5	105.018	C3	N1	H6	126.624
C3	C5	N4	110.582	C3	C5	H9	127.887
N4	C2	H7	125.694	N4	C5	H9	121.531
C5	C3	H8	132.332

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

using model chemistry: MP3=FULL/cc-pVTZ

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: MP3=FULL/cc-pVTZ

States and conformations

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