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	hartrees
Energy at 0K	-225.467500
Energy at 298.15K	-225.473508
HF Energy	-224.723771
Nuclear repulsion energy	166.433385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3110	11.51
2	A₁	3108	2952	0.60
3	A₁	1765	1676	23.25
4	A₁	1485	1410	5.69
5	A₁	1437	1364	10.69
6	A₁	1286	1222	3.77
7	A₁	1064	1010	1.36
8	A₁	957	909	14.77
9	A₂	1178	1118	0.00
10	A₂	888	843	0.00
11	A₂	542	514	0.00
12	B₁	3155	2997	0.44
13	B₁	1046	994	20.39
14	B₁	826	784	7.35
15	B₁	358	340	38.90
16	B₂	3260	3096	8.19
17	B₂	1823	1731	0.14
18	B₂	1446	1374	30.45
19	B₂	1275	1211	1.89
20	B₂	1107	1051	33.23
21	B₂	949	901	66.92

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		1.3608	1.3608	2.2750	2.2750	1.0957	1.0957	3.2906	3.2906
N2	1.3608		1.9945	1.2589	2.1182	2.0531	2.0531	2.0713	3.1899
N3	1.3608	1.9945		2.1182	1.2589	2.0531	2.0531	3.1899	2.0713
C4	2.2750	1.2589	2.1182		1.4549	3.0139	3.0139	1.0848	2.3387
C5	2.2750	2.1182	1.2589	1.4549		3.0139	3.0139	2.3387	1.0848
H6	1.0957	2.0531	2.0531	3.0139	3.0139		1.7956	3.9652	3.9652
H7	1.0957	2.0531	2.0531	3.0139	3.0139	1.7956		3.9652	3.9652
H8	3.2906	2.0713	3.1899	1.0848	2.3387	3.9652	3.9652		2.9507
H9	3.2906	3.1899	2.0713	2.3387	1.0848	3.9652	3.9652	2.9507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.500	C1	N3	C5	120.500
N2	C1	N3	94.250	N2	C1	H6	112.955
N2	C1	H7	112.955	N2	C4	C5	102.375
N2	C4	H8	124.036	N3	C1	H6	112.955
N3	C1	H7	112.955	N3	C5	C4	102.375
N3	C5	H9	124.036	C4	C5	H9	133.588
C5	C4	H8	133.588	H6	C1	H7	110.051

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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