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	hartrees
Energy at 0K	-225.818636
Energy at 298.15K	-225.824585
HF Energy	-224.873432
Nuclear repulsion energy	161.394128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3110	7.96
2	A'	3257	3092	5.07
3	A'	3104	2947	0.97
4	A'	1622	1540	25.17
5	A'	1536	1458	4.55
6	A'	1413	1341	22.46
7	A'	1338	1270	23.45
8	A'	1320	1253	5.18
9	A'	1268	1204	6.77
10	A'	1061	1007	49.91
11	A'	1019	967	10.73
12	A'	969	920	2.55
13	A'	884	839	12.22
14	A'	882	837	6.13
15	A"	3140	2981	0.01
16	A"	1172	1113	0.41
17	A"	1013	961	16.25
18	A"	976	927	1.88
19	A"	761	723	5.11
20	A"	568	540	18.90
21	A"	362	344	6.41

Atom	x (Å)	y (Å)	z (Å)
N1	-1.195	0.362	0.000
C2	0.000	1.131	0.000
N3	1.117	0.497	0.000
C4	0.724	-0.898	0.000
C5	-0.760	-0.852	0.000
H6	-0.067	2.204	0.000
H7	1.126	-1.403	0.876
H8	1.126	-1.403	-0.876
H9	-1.425	-1.698	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4211	2.3154	2.2949	1.2890	2.1601	3.0441	3.0441	2.0724
C2	1.4211		1.2844	2.1542	2.1237	1.0749	2.9080	2.9080	3.1677
N3	2.3154	1.2844		1.4489	2.3111	2.0775	2.0919	2.0919	3.3581
C4	2.2949	2.1542	1.4489		1.4845	3.2010	1.0884	1.0884	2.2928
C5	1.2890	2.1237	2.3111	1.4845		3.1334	2.1514	2.1514	1.0761
H6	2.1601	1.0749	2.0775	3.2010	3.1334		3.8986	3.8986	4.1314
H7	3.0441	2.9080	2.0919	1.0884	2.1514	3.8986		1.7527	2.7134
H8	3.0441	2.9080	2.0919	1.0884	2.1514	3.8986	1.7527		2.7134
H9	2.0724	3.1677	3.3581	2.2928	1.0761	4.1314	2.7134	2.7134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.611	N1	C2	H6	119.212
N1	C5	C4	111.481	N1	C5	H9	122.133
C2	N1	C5	103.081	C2	N3	C4	103.864
N3	C2	H6	123.177	N3	C4	C5	103.962
N3	C4	H7	110.258	N3	C4	H8	110.258
C4	C5	H9	126.385	C5	C4	H7	112.566
C5	C4	H8	112.566	H7	C4	H8	107.249

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

using model chemistry: MP2=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 (4H-Imidazole)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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