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	hartrees
Energy at 0K	-224.530495
Energy at 298.15K	-224.536551
HF Energy	-224.367866
Nuclear repulsion energy	165.421524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3132	9.04
2	A₁	3117	2967	0.34
3	A₁	1667	1587	25.39
4	A₁	1480	1409	11.62
5	A₁	1361	1296	0.80
6	A₁	1239	1179	6.59
7	A₁	1026	976	17.20
8	A₁	884	842	5.64
9	A₂	1190	1133	0.00
10	A₂	940	895	0.00
11	A₂	577	549	0.00
12	B₁	3162	3010	0.13
13	B₁	1033	983	18.53
14	B₁	855	814	9.75
15	B₁	380	361	45.76
16	B₂	3274	3117	12.07
17	B₂	1711	1629	0.33
18	B₂	1328	1264	9.66
19	B₂	1275	1214	2.02
20	B₂	1066	1015	29.94
21	B₂	976	929	88.41

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		1.4807	3.0295	3.0295	1.0763	2.3477
C5	2.3007	2.1344	1.2648	1.4807		3.0295	3.0295	2.3477	1.0763
H6	1.0907	2.0574	2.0574	3.0295	3.0295		1.7966	3.9803	3.9803
H7	1.0907	2.0574	2.0574	3.0295	3.0295	1.7966		3.9803	3.9803
H8	3.3134	2.0836	3.1954	1.0763	2.3477	3.9803	3.9803		2.9399
H9	3.3134	3.1954	2.0836	2.3477	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	112.883
N2	C1	H7	112.883	N2	C4	C5	101.764
N2	C4	H8	125.556	N3	C1	H6	112.883
N3	C1	H7	112.883	N3	C5	C4	101.764
N3	C5	H9	125.556	C4	C5	H9	132.680
C5	C4	H8	132.680	H6	C1	H7	110.893

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

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

States and conformations

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