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	hartrees
Energy at 0K	-226.069893
Energy at 298.15K	-226.075923
HF Energy	-226.069893
Nuclear repulsion energy	167.060367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3106	13.81
2	A₁	3092	2942	0.00
3	A₁	1751	1666	18.39
4	A₁	1434	1364	0.35
5	A₁	1399	1332	25.61
6	A₁	1278	1216	5.79
7	A₁	1055	1004	1.76
8	A₁	944	898	12.83
9	A₂	1151	1096	0.00
10	A₂	931	886	0.00
11	A₂	552	526	0.00
12	B₁	3135	2983	0.09
13	B₁	1011	962	18.49
14	B₁	833	793	3.67
15	B₁	373	355	41.74
16	B₂	3248	3090	9.79
17	B₂	1823	1735	0.09
18	B₂	1415	1346	34.07
19	B₂	1252	1191	0.61
20	B₂	1096	1043	31.11
21	B₂	932	887	77.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.197
N2	0.000	0.996	0.281
N3	0.000	-0.996	0.281
C4	0.000	0.725	-0.943
C5	0.000	-0.725	-0.943
H6	-0.892	0.000	1.832
H7	0.892	0.000	1.832
H8	0.000	1.470	-1.729
H9	0.000	-1.470	-1.729

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3534	1.3534	2.2596	2.2596	1.0949	1.0949	3.2747	3.2747
N2	1.3534		1.9929	1.2540	2.1124	2.0478	2.0478	2.0654	3.1821
N3	1.3534	1.9929		2.1124	1.2540	2.0478	2.0478	3.1821	2.0654
C4	2.2596	1.2540	2.1124		1.4500	3.0038	3.0038	1.0831	2.3316
C5	2.2596	2.1124	1.2540	1.4500		3.0038	3.0038	2.3316	1.0831
H6	1.0949	2.0478	2.0478	3.0038	3.0038		1.7838	3.9547	3.9547
H7	1.0949	2.0478	2.0478	3.0038	3.0038	1.7838		3.9547	3.9547
H8	3.2747	2.0654	3.1821	1.0831	2.3316	3.9547	3.9547		2.9403
H9	3.2747	3.1821	2.0654	2.3316	1.0831	3.9547	3.9547	2.9403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.083	C1	N3	C5	120.083
N2	C1	N3	94.829	N2	C1	H6	113.110
N2	C1	H7	113.110	N2	C4	C5	102.502
N2	C4	H8	124.029	N3	C1	H6	113.110
N3	C1	H7	113.110	N3	C5	C4	102.502
N3	C5	H9	124.029	C4	C5	H9	133.469
C5	C4	H8	133.469	H6	C1	H7	109.096

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

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	C	0.020
2	N	-0.394
3	N	-0.394
4	C	0.038
5	C	0.038
6	H	0.198
7	H	0.198
8	H	0.148
9	H	0.148

<r²>	76.590
(<r²>)^1/2	8.752

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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