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	hartrees
Energy at 0K	-264.900305
Energy at 298.15K	-264.908031
HF Energy	-263.906999
Nuclear repulsion energy	224.759682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3498	54.38
2	A	3309	3134	2.99
3	A	3282	3109	4.56
4	A	3203	3034	3.38
5	A	3149	2982	17.26
6	A	3078	2915	27.72
7	A	1601	1517	33.54
8	A	1546	1465	0.65
9	A	1520	1440	10.54
10	A	1518	1438	2.78
11	A	1476	1398	43.50
12	A	1449	1373	1.90
13	A	1421	1346	0.06
14	A	1307	1238	15.47
15	A	1214	1150	2.23
16	A	1143	1082	17.49
17	A	1129	1069	13.80
18	A	1073	1016	0.49
19	A	1015	961	9.94
20	A	982	930	1.92
21	A	929	880	3.17
22	A	803	760	26.31
23	A	699	662	28.28
24	A	687	650	1.18
25	A	671	635	15.90
26	A	642	608	36.78
27	A	531	503	62.08
28	A	348	330	5.37
29	A	244	231	5.88
30	A	78	73	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.110	-0.022	0.000
H2	2.502	0.486	0.886
H3	2.481	-1.046	-0.001
H4	2.502	0.488	-0.885
N5	-0.166	1.050	0.000
H6	0.156	2.005	-0.000
C7	0.620	-0.069	-0.000
N8	-0.123	-1.167	-0.000
C9	-1.426	-0.730	0.000
H10	-2.253	-1.427	-0.000
C11	-1.481	0.648	-0.000
H12	-2.302	1.349	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0939	1.0892	1.0939	2.5163	2.8152	1.4908	2.5095	3.6068	4.5834	3.6527	4.6199
H2	1.0939		1.7708	1.7707	2.8674	2.9315	2.1529	3.2262	4.2067	5.2010	4.0831	4.9601
H3	1.0892	1.7708		1.7708	3.3765	3.8355	2.1014	2.6065	3.9199	4.7485	4.3082	5.3485
H4	1.0939	1.7707	1.7708		2.8669	2.9302	2.1529	3.2267	4.2070	5.2015	4.0828	4.9599
N5	2.5163	2.8674	3.3765	2.8669		1.0076	1.3680	2.2169	2.1805	3.2382	1.3744	2.1561
H6	2.8152	2.9315	3.8355	2.9302	1.0076		2.1251	3.1833	3.1591	4.1922	2.1259	2.5438
C7	1.4908	2.1529	2.1014	2.1529	1.3680	2.1251		1.3253	2.1505	3.1773	2.2198	3.2477
N8	2.5095	3.2262	2.6065	3.2267	2.2169	3.1833	1.3253		1.3746	2.1453	2.2659	3.3274
C9	3.6068	4.2067	3.9199	4.2070	2.1805	3.1591	2.1505	1.3746		1.0809	1.3784	2.2550
H10	4.5834	5.2010	4.7485	5.2015	3.2382	4.1922	3.1773	2.1453	1.0809		2.2134	2.7756
C11	3.6527	4.0831	4.3082	4.0828	1.3744	2.1259	2.2198	2.2659	1.3784	2.2134		1.0795
H12	4.6199	4.9601	5.3485	4.9599	2.1561	2.5438	3.2477	3.3274	2.2550	2.7756	1.0795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.278	C1	C7	N8	125.934
H2	C1	H3	108.415	H2	C1	H4	108.069
H2	C1	C7	111.885	H3	C1	H4	108.416
H3	C1	C7	108.062	H4	C1	C7	111.886
N5	C7	N8	110.788	N5	C11	C9	104.765
N5	C11	H12	122.507	H6	N5	C7	126.242
H6	N5	C11	125.676	C7	N5	C11	108.082
C7	N8	C9	105.583	N8	C9	H10	121.315
N8	C9	C11	110.782	C9	C11	H12	132.727
H10	C9	C11	127.904

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)

using model chemistry: MP2=FULL/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H6N2 (1H-Imidazole, 2-methyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₆N₂ (1H-Imidazole, 2-methyl-)