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	hartrees
Energy at 0K	-226.218268
Energy at 298.15K	-226.224284
HF Energy	-226.218268
Nuclear repulsion energy	166.880155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3095	17.51
2	A₁	3050	2944	0.07
3	A₁	1682	1624	23.43
4	A₁	1409	1360	2.72
5	A₁	1387	1338	27.63
6	A₁	1248	1204	4.28
7	A₁	1030	994	1.16
8	A₁	925	892	10.73
9	A₂	1141	1102	0.00
10	A₂	926	893	0.00
11	A₂	543	524	0.00
12	B₁	3084	2977	0.91
13	B₁	1004	969	22.76
14	B₁	828	799	4.87
15	B₁	369	356	36.14
16	B₂	3192	3081	6.40
17	B₂	1750	1690	0.80
18	B₂	1376	1328	34.30
19	B₂	1241	1198	2.03
20	B₂	1078	1040	35.30
21	B₂	925	893	69.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.200
N2	0.000	0.997	0.281
N3	0.000	-0.997	0.281
C4	0.000	0.726	-0.945
C5	0.000	-0.726	-0.945
H6	-0.892	0.000	1.832
H7	0.892	0.000	1.832
H8	0.000	1.474	-1.727
H9	0.000	-1.474	-1.727

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3562	1.3562	2.2649	2.2649	1.0937	1.0937	3.2771	3.2771
N2	1.3562		1.9935	1.2555	2.1142	2.0489	2.0489	2.0633	3.1833
N3	1.3562	1.9935		2.1142	1.2555	2.0489	2.0489	3.1833	2.0633
C4	2.2649	1.2555	2.1142		1.4516	3.0064	3.0064	1.0818	2.3344
C5	2.2649	2.1142	1.2555	1.4516		3.0064	3.0064	2.3344	1.0818
H6	1.0937	2.0489	2.0489	3.0064	3.0064		1.7849	3.9542	3.9542
H7	1.0937	2.0489	2.0489	3.0064	3.0064	1.7849		3.9542	3.9542
H8	3.2771	2.0633	3.1833	1.0818	2.3344	3.9542	3.9542		2.9478
H9	3.2771	3.1833	2.0633	2.3344	1.0818	3.9542	3.9542	2.9478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.229	C1	N3	C5	120.229
N2	C1	N3	94.612	N2	C1	H6	113.075
N2	C1	H7	113.075	N2	C4	C5	102.464
N2	C4	H8	123.785	N3	C1	H6	113.075
N3	C1	H7	113.075	N3	C5	C4	102.464
N3	C5	H9	123.785	C4	C5	H9	133.751
C5	C4	H8	133.751	H6	C1	H7	109.378

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.239
2	N	-0.515
3	N	-0.515
4	C	-0.085
5	C	-0.085
6	H	0.159
7	H	0.159
8	H	0.321
9	H	0.321

<r²>	77.256
(<r²>)^1/2	8.790

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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