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	hartrees
Energy at 0K	-224.822101
Energy at 298.15K	-224.828102
HF Energy	-224.822101
Nuclear repulsion energy	158.440990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3137	2.46
2	A₁	3178	3010	0.30
3	A₁	1543	1461	12.39
4	A₁	1469	1392	7.84
5	A₁	1338	1268	8.65
6	A₁	991	938	3.97
7	A₁	924	875	5.21
8	A₁	824	781	5.82
9	A₂	1214	1150	0.00
10	A₂	1041	986	0.00
11	A₂	604	572	0.00
12	B₁	3230	3060	0.02
13	B₁	1048	992	36.92
14	B₁	865	820	2.70
15	B₁	418	396	38.27
16	B₂	3296	3122	7.02
17	B₂	1633	1547	1.18
18	B₂	1304	1235	0.97
19	B₂	1277	1210	3.42
20	B₂	939	889	43.83
21	B₂	862	816	19.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.169
N2	0.000	1.209	0.288
N3	0.000	-1.209	0.288
C4	0.000	0.749	-0.920
C5	0.000	-0.749	-0.920
H6	-0.896	0.000	1.793
H7	0.896	0.000	1.793
H8	0.000	1.380	-1.796
H9	0.000	-1.380	-1.796

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.4960	1.4960	2.2195	2.2195	1.0920	1.0920	3.2708	3.2708
N2	1.4960		2.4189	1.2936	2.3015	2.1284	2.1284	2.0918	3.3247
N3	1.4960	2.4189		2.3015	1.2936	2.1284	2.1284	3.3247	2.0918
C4	2.2195	1.2936	2.3015		1.4980	2.9544	2.9544	1.0797	2.3025
C5	2.2195	2.3015	1.2936	1.4980		2.9544	2.9544	2.3025	1.0797
H6	1.0920	2.1284	2.1284	2.9544	2.9544		1.7916	3.9490	3.9490
H7	1.0920	2.1284	2.1284	2.9544	2.9544	1.7916		3.9490	3.9490
H8	3.2708	2.0918	3.3247	1.0797	2.3025	3.9490	3.9490		2.7608
H9	3.2708	3.3247	2.0918	2.3025	1.0797	3.9490	3.9490	2.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	105.202	C1	N3	C5	105.202
N2	C1	N3	107.893	N2	C1	H6	109.670
N2	C1	H7	109.670	N2	C4	C5	110.852
N2	C4	H8	123.360	N3	C1	H6	109.670
N3	C1	H7	109.670	N3	C5	C4	110.852
N3	C5	H9	123.360	C4	C5	H9	125.788
C5	C4	H8	125.788	H6	C1	H7	110.231

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: M06-2X/3-21G*

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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Number	Element	Mulliken
1	C	-0.183
2	N	-0.432
3	N	-0.432
4	C	0.006
5	C	0.006
6	H	0.277
7	H	0.277
8	H	0.241
9	H	0.241

<r²>	83.441
(<r²>)^1/2	9.135

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)