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	hartrees
Energy at 0K	-225.540952
Energy at 298.15K	-225.546870
HF Energy	-224.811915
Nuclear repulsion energy	162.926343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3482	65.43
2	A'	3313	3129	2.17
3	A'	3288	3105	1.89
4	A'	3284	3101	6.01
5	A'	1611	1522	13.12
6	A'	1559	1472	20.12
7	A'	1494	1411	24.86
8	A'	1410	1332	9.43
9	A'	1313	1240	0.58
10	A'	1185	1119	4.88
11	A'	1179	1113	4.30
12	A'	1130	1067	13.61
13	A'	1104	1042	38.58
14	A'	953	900	1.83
15	A'	916	865	7.05
16	A"	839	792	5.18
17	A"	819	774	35.75
18	A"	717	677	28.53
19	A"	681	643	6.73
20	A"	637	602	18.47
21	A"	480	453	110.08

Atom	x (Å)	y (Å)
N1	0.000	1.109
C2	-1.089	0.281
C3	1.121	0.299
N4	-0.748	-0.987
C5	0.638	-0.985
H6	-0.011	2.120
H7	-2.105	0.663
H8	2.126	0.702
H9	1.201	-1.911

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3677	1.3833	2.2250	2.1889	1.0110	2.1514	2.1641	3.2500
C2	1.3677		2.2104	1.3132	2.1417	2.1311	1.0850	3.2420	3.1703
C3	1.3833	2.2104		2.2685	1.3717	2.1444	3.2465	1.0822	2.2114
N4	2.2250	1.3132	2.2685		1.3860	3.1926	2.1361	3.3329	2.1568
C5	2.1889	2.1417	1.3717	1.3860		3.1719	3.1999	2.2491	1.0837
H6	1.0110	2.1311	2.1444	3.1926	3.1719		2.5505	2.5641	4.2092
H7	2.1514	1.0850	3.2465	2.1361	3.1999	2.5505		4.2304	4.1896
H8	2.1641	3.2420	1.0822	3.3329	2.2491	2.5641	4.2304		2.7721
H9	3.2500	3.1703	2.2114	2.1568	1.0837	4.2092	4.1896	2.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.166	N1	C2	H7	122.179
N1	C3	C5	105.222	N1	C3	H8	122.271
C2	N1	C3	106.927	C2	N1	H6	126.598
C2	N4	C5	104.991	C3	N1	H6	126.475
C3	C5	N4	110.694	C3	C5	H9	128.098
N4	C2	H7	125.655	N4	C5	H9	121.208
C5	C3	H8	132.507

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

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

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