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	hartrees
Energy at 0K	-224.882598
Energy at 298.15K	-224.888524
HF Energy	-224.882598
Nuclear repulsion energy	166.708117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3109	10.96
2	A₁	2980	2947	3.66
3	A₁	1701	1683	13.26
4	A₁	1383	1367	0.02
5	A₁	1264	1250	56.41
6	A₁	1246	1232	0.15
7	A₁	1027	1016	1.62
8	A₁	904	894	15.07
9	A₂	1066	1055	0.00
10	A₂	887	878	0.00
11	A₂	538	532	0.00
12	B₁	3021	2988	5.74
13	B₁	931	921	16.30
14	B₁	786	778	4.27
15	B₁	369	365	38.93
16	B₂	3128	3093	4.43
17	B₂	1769	1750	0.25
18	B₂	1356	1341	38.49
19	B₂	1157	1145	0.00
20	B₂	1041	1029	17.18
21	B₂	903	893	89.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.192
N2	0.000	0.996	0.285
N3	0.000	-0.996	0.285
C4	0.000	0.724	-0.946
C5	0.000	-0.724	-0.946
H6	-0.898	0.000	1.849
H7	0.898	0.000	1.849
H8	0.000	1.488	-1.739
H9	0.000	-1.488	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3467	1.3467	2.2573	2.2573	1.1130	1.1130	3.2872	3.2872
N2	1.3467		1.9913	1.2611	2.1147	2.0601	2.0601	2.0834	3.2041
N3	1.3467	1.9913		2.1147	1.2611	2.0601	2.0601	3.2041	2.0834
C4	2.2573	1.2611	2.1147		1.4472	3.0239	3.0239	1.1014	2.3494
C5	2.2573	2.1147	1.2611	1.4472		3.0239	3.0239	2.3494	1.1014
H6	1.1130	2.0601	2.0601	3.0239	3.0239		1.7967	3.9871	3.9871
H7	1.1130	2.0601	2.0601	3.0239	3.0239	1.7967		3.9871	3.9871
H8	3.2872	2.0834	3.2041	1.1014	2.3494	3.9871	3.9871		2.9759
H9	3.2872	3.2041	2.0834	2.3494	1.1014	3.9871	3.9871	2.9759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.869	C1	N3	C5	119.869
N2	C1	N3	95.346	N2	C1	H6	113.423
N2	C1	H7	113.423	N2	C4	C5	102.458
N2	C4	H8	123.596	N3	C1	H6	113.423
N3	C1	H7	113.423	N3	C5	C4	102.458
N3	C5	H9	123.596	C4	C5	H9	133.946
C5	C4	H8	133.946	H6	C1	H7	107.637

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

using model chemistry: LSDA/cc-pVDZ

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	0.012
2	N	-0.124
3	N	-0.124
4	C	-0.052
5	C	-0.052
6	H	0.125
7	H	0.125
8	H	0.046
9	H	0.046

<r²>	76.992
(<r²>)^1/2	8.775

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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