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	hartrees
Energy at 0K	-224.842515
Energy at 298.15K	-224.848568
HF Energy	-224.842515
Nuclear repulsion energy	165.647265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3148	10.78
2	A₁	3083	2974	0.25
3	A₁	1680	1621	23.57
4	A₁	1450	1399	15.54
5	A₁	1354	1307	1.00
6	A₁	1235	1191	8.03
7	A₁	1024	988	16.22
8	A₁	887	856	5.63
9	A₂	1177	1136	0.00
10	A₂	958	924	0.00
11	A₂	577	557	0.00
12	B₁	3121	3011	0.18
13	B₁	1014	978	17.88
14	B₁	857	827	7.75
15	B₁	382	369	46.73
16	B₂	3246	3132	13.45
17	B₂	1732	1671	0.15
18	B₂	1314	1268	10.48
19	B₂	1258	1214	1.04
20	B₂	1065	1027	29.94
21	B₂	969	935	91.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.218
N2	0.000	0.998	0.281
N3	0.000	-0.998	0.281
C4	0.000	0.739	-0.953
C5	0.000	-0.739	-0.953
H6	-0.898	0.000	1.843
H7	0.898	0.000	1.843
H8	0.000	1.467	-1.749
H9	0.000	-1.467	-1.749

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3689	1.3689	2.2940	2.2940	1.0935	1.0935	3.3098	3.3098
N2	1.3689		1.9960	1.2616	2.1311	2.0591	2.0591	2.0835	3.1933
N3	1.3689	1.9960		2.1311	1.2616	2.0591	2.0591	3.1933	2.0835
C4	2.2940	1.2616	2.1311		1.4779	3.0283	3.0283	1.0782	2.3450
C5	2.2940	2.1311	1.2616	1.4779		3.0283	3.0283	2.3450	1.0782
H6	1.0935	2.0591	2.0591	3.0283	3.0283		1.7952	3.9820	3.9820
H7	1.0935	2.0591	2.0591	3.0283	3.0283	1.7952		3.9820	3.9820
H8	3.3098	2.0835	3.1933	1.0782	2.3450	3.9820	3.9820		2.9341
H9	3.3098	3.1933	2.0835	2.3450	1.0782	3.9820	3.9820	2.9341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.345	C1	N3	C5	121.345
N2	C1	N3	93.614	N2	C1	H6	113.010
N2	C1	H7	113.010	N2	C4	C5	101.848
N2	C4	H8	125.675	N3	C1	H6	113.010
N3	C1	H7	113.010	N3	C5	C4	101.848
N3	C5	H9	125.675	C4	C5	H9	132.477
C5	C4	H8	132.477	H6	C1	H7	110.348

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

using model chemistry: B3LYP/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	-0.068
2	N	-0.495
3	N	-0.495
4	C	0.036
5	C	0.036
6	H	0.281
7	H	0.281
8	H	0.211
9	H	0.211

<r²>	77.916
(<r²>)^1/2	8.827

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

using model chemistry: B3LYP/3-21G

States and conformations

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