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	hartrees
Energy at 0K	-224.785397
Energy at 298.15K	-224.791408
HF Energy	-224.785397
Nuclear repulsion energy	165.811301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3146	10.07
2	A₁	3021	2960	5.33
3	A₁	1674	1640	21.01
4	A₁	1367	1339	32.78
5	A₁	1353	1325	12.48
6	A₁	1245	1219	14.21
7	A₁	1040	1019	6.78
8	A₁	918	899	9.64
9	A₂	1111	1089	0.00
10	A₂	904	886	0.00
11	A₂	559	548	0.00
12	B₁	3065	3003	4.62
13	B₁	987	967	11.74
14	B₁	817	801	10.09
15	B₁	402	394	56.73
16	B₂	3194	3129	5.78
17	B₂	1736	1701	0.05
18	B₂	1303	1276	12.76
19	B₂	1213	1188	0.66
20	B₂	1071	1050	33.50
21	B₂	928	910	92.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.208
N2	0.000	0.997	0.286
N3	0.000	-0.997	0.286
C4	0.000	0.729	-0.956
C5	0.000	-0.729	-0.956
H6	-0.894	0.000	1.857
H7	0.894	0.000	1.857
H8	0.000	1.477	-1.748
H9	0.000	-1.477	-1.748

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3583	1.3583	2.2835	2.2835	1.1044	1.1044	3.3047	3.3047
N2	1.3583		1.9940	1.2700	2.1262	2.0642	2.0642	2.0896	3.2027
N3	1.3583	1.9940		2.1262	1.2700	2.0642	2.0642	3.2027	2.0896
C4	2.2835	1.2700	2.1262		1.4583	3.0398	3.0398	1.0896	2.3443
C5	2.2835	2.1262	1.2700	1.4583		3.0398	3.0398	2.3443	1.0896
H6	1.1044	2.0642	2.0642	3.0398	3.0398		1.7880	3.9968	3.9968
H7	1.1044	2.0642	2.0642	3.0398	3.0398	1.7880		3.9968	3.9968
H8	3.3047	2.0896	3.2027	1.0896	2.3443	3.9968	3.9968		2.9546
H9	3.3047	3.2027	2.0896	2.3443	1.0896	3.9968	3.9968	2.9546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.603	C1	N3	C5	120.603
N2	C1	N3	94.445	N2	C1	H6	113.500
N2	C1	H7	113.500	N2	C4	C5	102.175
N2	C4	H8	124.462	N3	C1	H6	113.500
N3	C1	H7	113.500	N3	C5	C4	102.175
N3	C5	H9	124.462	C4	C5	H9	133.363
C5	C4	H8	133.363	H6	C1	H7	108.093

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

using model chemistry: LSDA/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	-0.203
2	N	-0.312
3	N	-0.312
4	C	-0.044
5	C	-0.044
6	H	0.270
7	H	0.270
8	H	0.189
9	H	0.189

<r²>	77.880
(<r²>)^1/2	8.825

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

using model chemistry: LSDA/6-31G

States and conformations

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