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	hartrees
Energy at 0K	-224.530494
Energy at 298.15K
HF Energy	-224.367864
Nuclear repulsion energy	165.421395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3290	9.03
2	A₁	3116	3116	0.34
3	A₁	1667	1667	25.36
4	A₁	1479	1479	11.64
5	A₁	1361	1361	0.81
6	A₁	1239	1239	6.58
7	A₁	1026	1026	17.21
8	A₁	884	884	5.64
9	A₂	1190	1190	0.00
10	A₂	941	941	0.00
11	A₂	577	577	0.00
12	B₁	3162	3162	0.13
13	B₁	1032	1032	18.66
14	B₁	855	855	9.64
15	B₁	379	379	45.74
16	B₂	3273	3273	12.06
17	B₂	1711	1711	0.33
18	B₂	1328	1328	9.76
19	B₂	1275	1275	1.92
20	B₂	1066	1066	29.96
21	B₂	976	976	88.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.222
N2	0.000	0.998	0.282
N3	0.000	-0.998	0.282
C4	0.000	0.740	-0.956
C5	0.000	-0.740	-0.956
H6	-0.898	0.000	1.841
H7	0.898	0.000	1.841
H8	0.000	1.470	-1.747
H9	0.000	-1.470	-1.747

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3712	1.3712	2.3007	2.3007	1.0907	1.0907	3.3134	3.3134
N2	1.3712		1.9964	1.2648	2.1344	2.0574	2.0574	2.0836	3.1954
N3	1.3712	1.9964		2.1344	1.2648	2.0574	2.0574	3.1954	2.0836
C4	2.3007	1.2648	2.1344		1.4806	3.0295	3.0295	1.0763	2.3476
C5	2.3007	2.1344	1.2648	1.4806		3.0295	3.0295	2.3476	1.0763
H6	1.0907	2.0574	2.0574	3.0295	3.0295		1.7967	3.9803	3.9803
H7	1.0907	2.0574	2.0574	3.0295	3.0295	1.7967		3.9803	3.9803
H8	3.3134	2.0836	3.1954	1.0763	2.3476	3.9803	3.9803		2.9399
H9	3.3134	3.1954	2.0836	2.3476	1.0763	3.9803	3.9803	2.9399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.518	C1	N3	C5	121.518
N2	C1	N3	93.436	N2	C1	H6	112.881
N2	C1	H7	112.881	N2	C4	C5	101.765
N2	C4	H8	125.554	N3	C1	H6	112.881
N3	C1	H7	112.881	N3	C5	C4	101.765
N3	C5	H9	125.554	C4	C5	H9	132.681
C5	C4	H8	132.681	H6	C1	H7	110.899

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: B2PLYP=FULLultrafine/3-21G

States and conformations

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