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	hartrees
Energy at 0K	-223.438112
Energy at 298.15K	-223.444394
HF Energy	-223.438112
Nuclear repulsion energy	166.977498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3458	3131	5.43
2	A₁	3260	2952	0.00
3	A₁	1840	1666	26.38
4	A₁	1583	1434	6.38
5	A₁	1471	1333	7.18
6	A₁	1293	1171	2.92
7	A₁	1090	987	22.52
8	A₁	990	897	3.69
9	A₂	1284	1163	0.00
10	A₂	1089	986	0.00
11	A₂	626	567	0.00
12	B₁	3306	2994	0.13
13	B₁	1132	1025	32.67
14	B₁	958	868	6.94
15	B₁	422	382	54.11
16	B₂	3439	3115	11.99
17	B₂	1906	1726	0.70
18	B₂	1463	1325	14.52
19	B₂	1379	1249	2.54
20	B₂	1135	1028	52.53
21	B₂	1050	951	80.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.210
N2	0.000	0.998	0.274
N3	0.000	-0.998	0.274
C4	0.000	0.735	-0.940
C5	0.000	-0.735	-0.940
H6	-0.890	0.000	1.821
H7	0.890	0.000	1.821
H8	0.000	1.447	-1.731
H9	0.000	-1.447	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3682	1.3682	2.2724	2.2724	1.0792	1.0792	3.2776	3.2776
N2	1.3682		1.9959	1.2425	2.1159	2.0444	2.0444	2.0545	3.1619
N3	1.3682	1.9959		2.1159	1.2425	2.0444	2.0444	3.1619	2.0545
C4	2.2724	1.2425	2.1159		1.4696	2.9923	2.9923	1.0641	2.3208
C5	2.2724	2.1159	1.2425	1.4696		2.9923	2.9923	2.3208	1.0641
H6	1.0792	2.0444	2.0444	2.9923	2.9923		1.7801	3.9367	3.9367
H7	1.0792	2.0444	2.0444	2.9923	2.9923	1.7801		3.9367	3.9367
H8	3.2776	2.0545	3.1619	1.0641	2.3208	3.9367	3.9367		2.8945
H9	3.2776	3.1619	2.0545	2.3208	1.0641	3.9367	3.9367	2.8945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.938	C1	N3	C5	120.938
N2	C1	N3	93.667	N2	C1	H6	112.763
N2	C1	H7	112.763	N2	C4	C5	102.228
N2	C4	H8	125.743	N3	C1	H6	112.763
N3	C1	H7	112.763	N3	C5	C4	102.228
N3	C5	H9	125.743	C4	C5	H9	132.029
C5	C4	H8	132.029	H6	C1	H7	111.116

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

using model chemistry: HF/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	0.008
2	N	-0.617
3	N	-0.617
4	C	0.048
5	C	0.048
6	H	0.299
7	H	0.299
8	H	0.266
9	H	0.266

<r²>	77.217
(<r²>)^1/2	8.787

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

using model chemistry: HF/3-21G

States and conformations

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