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	hartrees
Energy at 0K	-225.767098
Energy at 298.15K	-225.773190
HF Energy	-225.767098
Nuclear repulsion energy	165.892313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3174	8.34
2	A₁	3122	2985	2.42
3	A₁	1711	1636	21.54
4	A₁	1448	1384	27.49
5	A₁	1396	1334	5.92
6	A₁	1272	1216	10.33
7	A₁	1058	1012	6.13
8	A₁	952	910	9.32
9	A₂	1167	1115	0.00
10	A₂	941	899	0.00
11	A₂	571	545	0.00
12	B₁	3172	3033	1.15
13	B₁	1040	994	17.70
14	B₁	851	813	10.65
15	B₁	401	383	55.30
16	B₂	3303	3157	6.82
17	B₂	1779	1700	0.09
18	B₂	1366	1306	11.55
19	B₂	1273	1217	1.98
20	B₂	1098	1050	38.06
21	B₂	959	917	83.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.214
N2	0.000	0.998	0.283
N3	0.000	-0.998	0.283
C4	0.000	0.731	-0.955
C5	0.000	-0.731	-0.955
H6	-0.891	0.000	1.846
H7	0.891	0.000	1.846
H8	0.000	1.471	-1.739
H9	0.000	-1.471	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3642	1.3642	2.2886	2.2886	1.0930	1.0930	3.2992	3.2992
N2	1.3642		1.9952	1.2667	2.1260	2.0575	2.0575	2.0772	3.1915
N3	1.3642	1.9952		2.1260	1.2667	2.0575	2.0575	3.1915	2.0772
C4	2.2886	1.2667	2.1260		1.4612	3.0293	3.0293	1.0787	2.3374
C5	2.2886	2.1260	1.2667	1.4612		3.0293	3.0293	2.3374	1.0787
H6	1.0930	2.0575	2.0575	3.0293	3.0293		1.7826	3.9770	3.9770
H7	1.0930	2.0575	2.0575	3.0293	3.0293	1.7826		3.9770	3.9770
H8	3.2992	2.0772	3.1915	1.0787	2.3374	3.9770	3.9770		2.9427
H9	3.2992	3.1915	2.0772	2.3374	1.0787	3.9770	3.9770	2.9427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.842	C1	N3	C5	120.842
N2	C1	N3	93.983	N2	C1	H6	113.256
N2	C1	H7	113.256	N2	C4	C5	102.167
N2	C4	H8	124.464	N3	C1	H6	113.256
N3	C1	H7	113.256	N3	C5	C4	102.167
N3	C5	H9	124.464	C4	C5	H9	133.369
C5	C4	H8	133.369	H6	C1	H7	109.260

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

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.120
2	N	-0.392
3	N	-0.392
4	C	-0.018
5	C	-0.018
6	H	0.265
7	H	0.265
8	H	0.205
9	H	0.205

<r²>	77.813
(<r²>)^1/2	8.821

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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