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	hartrees
Energy at 0K	-226.060307
Energy at 298.15K	-226.066334
HF Energy	-226.060307
Nuclear repulsion energy	164.785471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3162	12.57
2	A₁	3090	2971	0.00
3	A₁	1678	1613	22.19
4	A₁	1426	1371	31.94
5	A₁	1369	1316	7.80
6	A₁	1248	1200	9.40
7	A₁	1026	987	4.84
8	A₁	919	883	12.29
9	A₂	1145	1101	0.00
10	A₂	922	886	0.00
11	A₂	559	537	0.00
12	B₁	3140	3018	0.04
13	B₁	1036	996	12.87
14	B₁	840	807	20.07
15	B₁	389	374	49.27
16	B₂	3269	3143	4.90
17	B₂	1738	1671	0.08
18	B₂	1343	1291	12.07
19	B₂	1259	1210	4.72
20	B₂	1075	1033	46.28
21	B₂	943	906	78.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.226
N2	0.000	0.998	0.285
N3	0.000	-0.998	0.285
C4	0.000	0.740	-0.965
C5	0.000	-0.740	-0.965
H6	-0.892	0.000	1.862
H7	0.892	0.000	1.862
H8	0.000	1.487	-1.746
H9	0.000	-1.487	-1.746

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3715	1.3715	2.3120	2.3120	1.0958	1.0958	3.3232	3.3232
N2	1.3715		1.9965	1.2760	2.1411	2.0687	2.0687	2.0893	3.2099
N3	1.3715	1.9965		2.1411	1.2760	2.0687	2.0687	3.2099	2.0893
C4	2.3120	1.2760	2.1411		1.4807	3.0554	3.0554	1.0811	2.3606
C5	2.3120	2.1411	1.2760	1.4807		3.0554	3.0554	2.3606	1.0811
H6	1.0958	2.0687	2.0687	3.0554	3.0554		1.7838	4.0036	4.0036
H7	1.0958	2.0687	2.0687	3.0554	3.0554	1.7838		4.0036	4.0036
H8	3.3232	2.0893	3.2099	1.0811	2.3606	4.0036	4.0036		2.9743
H9	3.3232	3.2099	2.0893	2.3606	1.0811	4.0036	4.0036	2.9743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.635	C1	N3	C5	121.635
N2	C1	N3	93.409	N2	C1	H6	113.482
N2	C1	H7	113.482	N2	C4	C5	101.661
N2	C4	H8	124.645	N3	C1	H6	113.482
N3	C1	H7	113.482	N3	C5	C4	101.661
N3	C5	H9	124.645	C4	C5	H9	133.695
C5	C4	H8	133.695	H6	C1	H7	108.952

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

using model chemistry: B3LYP/SDD

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	-0.517
2	N	0.007
3	N	0.007
4	C	-0.287
5	C	-0.287
6	H	0.275
7	H	0.275
8	H	0.263
9	H	0.263

<r²>	78.889
(<r²>)^1/2	8.882

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

using model chemistry: B3LYP/SDD

States and conformations

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