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	hartrees
Energy at 0K	-224.758351
Energy at 298.15K	-224.764407
HF Energy	-224.758351
Nuclear repulsion energy	165.772275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3147	9.31
2	A₁	3093	2973	0.96
3	A₁	1687	1622	21.15
4	A₁	1436	1380	19.94
5	A₁	1356	1303	1.51
6	A₁	1239	1191	9.57
7	A₁	1030	990	15.33
8	A₁	895	860	6.46
9	A₂	1176	1130	0.00
10	A₂	960	923	0.00
11	A₂	578	555	0.00
12	B₁	3138	3016	0.82
13	B₁	1008	969	20.49
14	B₁	857	824	9.27
15	B₁	382	368	49.71
16	B₂	3257	3131	11.73
17	B₂	1741	1674	0.18
18	B₂	1314	1263	8.62
19	B₂	1253	1205	1.61
20	B₂	1073	1031	30.83
21	B₂	966	929	94.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.216
N2	0.000	0.998	0.282
N3	0.000	-0.998	0.282
C4	0.000	0.738	-0.953
C5	0.000	-0.738	-0.953
H6	-0.899	0.000	1.840
H7	0.899	0.000	1.840
H8	0.000	1.467	-1.747
H9	0.000	-1.467	-1.747

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3668	1.3668	2.2907	2.2907	1.0939	1.0939	3.3066	3.3066
N2	1.3668		1.9957	1.2617	2.1297	2.0566	2.0566	2.0827	3.1929
N3	1.3668	1.9957		2.1297	1.2617	2.0566	2.0566	3.1929	2.0827
C4	2.2907	1.2617	2.1297		1.4751	3.0246	3.0246	1.0788	2.3437
C5	2.2907	2.1297	1.2617	1.4751		3.0246	3.0246	2.3437	1.0788
H6	1.0939	2.0566	2.0566	3.0246	3.0246		1.7975	3.9781	3.9781
H7	1.0939	2.0566	2.0566	3.0246	3.0246	1.7975		3.9781	3.9781
H8	3.3066	2.0827	3.1929	1.0788	2.3437	3.9781	3.9781		2.9348
H9	3.3066	3.1929	2.0827	2.3437	1.0788	3.9781	3.9781	2.9348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.207	C1	N3	C5	121.207
N2	C1	N3	93.778	N2	C1	H6	112.926
N2	C1	H7	112.926	N2	C4	C5	101.904
N2	C4	H8	125.521	N3	C1	H6	112.926
N3	C1	H7	112.926	N3	C5	C4	101.904
N3	C5	H9	125.521	C4	C5	H9	132.575
C5	C4	H8	132.575	H6	C1	H7	110.499

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

using model chemistry: B3PW91/3-21G

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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Number	Element	Mulliken
1	C	-0.108
2	N	-0.506
3	N	-0.506
4	C	0.013
5	C	0.013
6	H	0.307
7	H	0.307
8	H	0.240
9	H	0.240

<r²>	77.745
(<r²>)^1/2	8.817

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

using model chemistry: B3PW91/3-21G

States and conformations

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