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	hartrees
Energy at 0K	-225.541871
Energy at 298.15K	-225.548025
HF Energy	-224.805596
Nuclear repulsion energy	167.980990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3354	3099	10.13
2	A₁	3195	2952	0.20
3	A₁	1815	1677	28.51
4	A₁	1505	1390	2.73
5	A₁	1470	1358	24.57
6	A₁	1297	1198	2.03
7	A₁	1084	1002	0.94
8	A₁	985	910	12.10
9	A₂	1222	1129	0.00
10	A₂	993	918	0.00
11	A₂	571	528	0.00
12	B₁	3241	2995	0.21
13	B₁	1078	996	24.31
14	B₁	883	816	4.36
15	B₁	382	353	37.11
16	B₂	3340	3086	2.72
17	B₂	1885	1741	0.02
18	B₂	1485	1373	37.16
19	B₂	1321	1221	2.46
20	B₂	1135	1048	42.26
21	B₂	972	898	60.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.192
N2	0.000	0.997	0.276
N3	0.000	-0.997	0.276
C4	0.000	0.724	-0.934
C5	0.000	-0.724	-0.934
H6	-0.887	0.000	1.813
H7	0.887	0.000	1.813
H8	0.000	1.454	-1.718
H9	0.000	-1.454	-1.718

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3540	1.3540	2.2458	2.2458	1.0824	1.0824	3.2535	3.2535
N2	1.3540		1.9930	1.2396	2.1029	2.0352	2.0352	2.0455	3.1594
N3	1.3540	1.9930		2.1029	1.2396	2.0352	2.0352	3.1594	2.0455
C4	2.2458	1.2396	2.1029		1.4478	2.9752	2.9752	1.0719	2.3153
C5	2.2458	2.1029	1.2396	1.4478		2.9752	2.9752	2.3153	1.0719
H6	1.0824	2.0352	2.0352	2.9752	2.9752		1.7744	3.9201	3.9201
H7	1.0824	2.0352	2.0352	2.9752	2.9752	1.7744		3.9201	3.9201
H8	3.2535	2.0455	3.1594	1.0719	2.3153	3.9201	3.9201		2.9090
H9	3.2535	3.1594	2.0455	2.3153	1.0719	3.9201	3.9201	2.9090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	119.906	C1	N3	C5	119.906
N2	C1	N3	94.779	N2	C1	H6	112.823
N2	C1	H7	112.823	N2	C4	C5	102.705
N2	C4	H8	124.329	N3	C1	H6	112.823
N3	C1	H7	112.823	N3	C5	C4	102.705
N3	C5	H9	124.329	C4	C5	H9	132.966
C5	C4	H8	132.966	H6	C1	H7	110.090

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

using model chemistry: CID/6-311+G(3df,2p)

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: CID/6-311+G(3df,2p)

States and conformations

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