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	hartrees
Energy at 0K	-225.439559
Energy at 298.15K	-225.445566
HF Energy	-224.723777
Nuclear repulsion energy	166.435979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3104	10.71
2	A₁	3112	2945	0.28
3	A₁	1768	1674	22.42
4	A₁	1486	1406	5.64
5	A₁	1440	1363	12.03
6	A₁	1290	1221	3.61
7	A₁	1068	1011	1.11
8	A₁	960	909	14.23
9	A₂	1176	1113	0.00
10	A₂	883	835	0.00
11	A₂	542	513	0.00
12	B₁	3160	2991	0.26
13	B₁	1046	990	20.72
14	B₁	824	780	7.50
15	B₁	356	337	39.10
16	B₂	3265	3090	7.69
17	B₂	1830	1732	0.24
18	B₂	1454	1376	30.73
19	B₂	1277	1209	1.47
20	B₂	1109	1050	32.89
21	B₂	953	902	64.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.207
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.727	-0.948
C5	0.000	-0.727	-0.948
H6	-0.898	0.000	1.835
H7	0.898	0.000	1.835
H8	0.000	1.475	-1.734
H9	0.000	-1.475	-1.734

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3611	1.3611	2.2751	2.2751	1.0959	1.0959	3.2906	3.2906
N2	1.3611		1.9946	1.2588	2.1179	2.0535	2.0535	2.0711	3.1897
N3	1.3611	1.9946		2.1179	1.2588	2.0535	2.0535	3.1897	2.0711
C4	2.2751	1.2588	2.1179		1.4544	3.0142	3.0142	1.0848	2.3384
C5	2.2751	2.1179	1.2588	1.4544		3.0142	3.0142	2.3384	1.0848
H6	1.0959	2.0535	2.0535	3.0142	3.0142		1.7959	3.9654	3.9654
H7	1.0959	2.0535	2.0535	3.0142	3.0142	1.7959		3.9654	3.9654
H8	3.2906	2.0711	3.1897	1.0848	2.3384	3.9654	3.9654		2.9505
H9	3.2906	3.1897	2.0711	2.3384	1.0848	3.9654	3.9654	2.9505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.495	C1	N3	C5	120.495
N2	C1	N3	94.231	N2	C1	H6	112.961
N2	C1	H7	112.961	N2	C4	C5	102.390
N2	C4	H8	124.014	N3	C1	H6	112.961
N3	C1	H7	112.961	N3	C5	C4	102.390
N3	C5	H9	124.014	C4	C5	H9	133.596
C5	C4	H8	133.596	H6	C1	H7	110.048

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

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

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