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	hartrees
Energy at 0K	-224.881494
Energy at 298.15K	-224.887703
HF Energy	-224.881494
Nuclear repulsion energy	162.562363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3033	23.01
2	A₁	3201	2902	15.15
3	A₁	1774	1608	15.32
4	A₁	1566	1419	5.31
5	A₁	1462	1325	23.72
6	A₁	1083	982	6.15
7	A₁	1028	931	2.25
8	A₁	913	828	3.79
9	A₂	1303	1181	0.00
10	A₂	1097	994	0.00
11	A₂	610	553	0.00
12	B₁	3235	2932	7.56
13	B₁	1142	1035	31.23
14	B₁	935	847	1.74
15	B₁	429	389	32.32
16	B₂	3331	3019	11.53
17	B₂	1853	1680	1.22
18	B₂	1442	1307	8.70
19	B₂	1390	1260	0.42
20	B₂	1076	975	93.75
21	B₂	965	875	12.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.142
N2	0.000	1.090	0.281
N3	0.000	-1.090	0.281
C4	0.000	0.745	-0.907
C5	0.000	-0.745	-0.907
H6	-0.885	0.000	1.766
H7	0.885	0.000	1.766
H8	0.000	1.449	-1.716
H9	0.000	-1.449	-1.716

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3884	1.3884	2.1802	2.1802	1.0826	1.0826	3.2037	3.2037
N2	1.3884		2.1794	1.2377	2.1859	2.0429	2.0429	2.0291	3.2298
N3	1.3884	2.1794		2.1859	1.2377	2.0429	2.0429	3.2298	2.0291
C4	2.1802	1.2377	2.1859		1.4895	2.9124	2.9124	1.0719	2.3377
C5	2.1802	2.1859	1.2377	1.4895		2.9124	2.9124	2.3377	1.0719
H6	1.0826	2.0429	2.0429	2.9124	2.9124		1.7694	3.8732	3.8732
H7	1.0826	2.0429	2.0429	2.9124	2.9124	1.7694		3.8732	3.8732
H8	3.2037	2.0291	3.2298	1.0719	2.3377	3.8732	3.8732		2.8974
H9	3.2037	3.2298	2.0291	2.3377	1.0719	3.8732	3.8732	2.8974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.109	C1	N3	C5	112.109
N2	C1	N3	103.417	N2	C1	H6	110.924
N2	C1	H7	110.924	N2	C4	C5	106.182
N2	C4	H8	122.769	N3	C1	H6	110.924
N3	C1	H7	110.924	N3	C5	C4	106.182
N3	C5	H9	122.769	C4	C5	H9	131.049
C5	C4	H8	131.049	H6	C1	H7	109.613

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

using model chemistry: HF/Def2TZVPP

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	0.229
2	N	-0.338
3	N	-0.338
4	C	0.054
5	C	0.054
6	H	0.073
7	H	0.073
8	H	0.096
9	H	0.096

<r²>	80.355
(<r²>)^1/2	8.964

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

using model chemistry: HF/Def2TZVPP

States and conformations

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