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	hartrees
Energy at 0K	-225.838142
Energy at 298.15K	-225.833431
HF Energy	-224.812419
Nuclear repulsion energy	164.859856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3931	3931	84.13
2	A'	3459	3459	3.91
3	A'	3428	3428	0.14
4	A'	3426	3426	13.54
5	A'	1741	1741	26.63
6	A'	1661	1661	28.51
7	A'	1589	1589	25.49
8	A'	1496	1496	10.22
9	A'	1402	1402	0.44
10	A'	1252	1252	5.22
11	A'	1230	1230	4.29
12	A'	1186	1186	13.34
13	A'	1154	1154	55.56
14	A'	1020	1020	1.70
15	A'	983	983	7.42
16	A"	987	987	0.17
17	A"	957	957	16.49
18	A"	829	829	42.92
19	A"	732	732	11.77
20	A"	691	691	7.25
21	A"	530	530	143.97

Atom	x (Å)	y (Å)
N1	0.000	1.097
C2	-1.074	0.278
C3	1.111	0.290
N4	-0.742	-0.967
C5	0.630	-0.975
H6	-0.013	2.088
H7	-2.079	0.656
H8	2.106	0.685
H9	1.183	-1.894

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3504	1.3728	2.1933	2.1649	0.9914	2.1256	2.1461	3.2161
C2	1.3504		2.1849	1.2891	2.1152	2.0977	1.0739	3.2064	3.1325
C3	1.3728	2.1849		2.2390	1.3525	2.1207	3.2111	1.0713	2.1850
N4	2.1933	1.2891	2.2390		1.3722	3.1410	2.1033	3.2931	2.1364
C5	2.1649	2.1152	1.3525	1.3722		3.1294	3.1624	2.2212	1.0728
H6	0.9914	2.0977	2.1207	3.1410	3.1294		2.5136	2.5419	4.1579
H7	2.1256	1.0739	3.2111	2.1033	3.1624	2.5136		4.1859	4.1407
H8	2.1461	3.2064	1.0713	3.2931	2.2212	2.5419	4.1859		2.7396
H9	3.2161	3.1325	2.1850	2.1364	1.0728	4.1579	4.1407	2.7396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.376	N1	C2	H7	122.096
N1	C3	C5	105.186	N1	C3	H8	122.340
C2	N1	C3	106.698	C2	N1	H6	126.524
C2	N4	C5	105.229	C3	N1	H6	126.778
C3	C5	N4	110.511	C3	C5	H9	128.180
N4	C2	H7	125.528	N4	C5	H9	121.310
C5	C3	H8	132.474

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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