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	hartrees
Energy at 0K	-262.947030
Energy at 298.15K	-262.954889
HF Energy	-262.370720
Nuclear repulsion energy	221.392533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3419	59.58
2	A	3322	3160	2.91
3	A	3297	3137	1.56
4	A	3190	3035	3.03
5	A	3142	2989	17.04
6	A	3085	2934	18.87
7	A	1599	1521	6.23
8	A	1592	1514	8.53
9	A	1542	1467	34.37
10	A	1490	1417	5.10
11	A	1475	1403	6.12
12	A	1404	1335	8.81
13	A	1349	1284	12.08
14	A	1289	1226	23.23
15	A	1158	1102	6.82
16	A	1128	1073	2.82
17	A	1103	1049	11.62
18	A	1073	1021	4.56
19	A	1002	953	10.57
20	A	968	921	3.59
21	A	934	889	3.79
22	A	836	795	13.94
23	A	728	692	45.01
24	A	687	654	3.63
25	A	667	635	1.51
26	A	653	621	25.14
27	A	609	580	105.89
28	A	341	324	5.35
29	A	252	239	6.46
30	A	123	117	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.141	-0.021	0.000
H2	2.530	0.485	0.891
H3	2.494	-1.055	-0.001
H4	2.530	0.486	-0.891
N5	-0.167	1.071	0.000
H6	0.152	2.033	-0.001
C7	0.639	-0.069	-0.000
N8	-0.115	-1.187	-0.000
C9	-1.461	-0.734	-0.000
H10	-2.283	-1.430	0.000
C11	-1.506	0.649	-0.000
H12	-2.331	1.344	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0962	1.0924	1.0962	2.5535	2.8601	1.5035	2.5398	3.6719	4.6432	3.7089	4.6757
H2	1.0962		1.7800	1.7821	2.8999	2.9747	2.1628	3.2535	4.2667	5.2558	4.1368	5.0157
H3	1.0924	1.7800		1.7800	3.4060	3.8763	2.1015	2.6126	3.9679	4.7918	4.3484	5.3883
H4	1.0962	1.7821	1.7800		2.8996	2.9736	2.1628	3.2539	4.2669	5.2562	4.1367	5.0155
N5	2.5535	2.8999	3.4060	2.8996		1.0136	1.3954	2.2586	2.2209	3.2762	1.4046	2.1811
H6	2.8601	2.9747	3.8763	2.9736	1.0136		2.1575	3.2313	3.2028	4.2334	2.1601	2.5765
C7	1.5035	2.1628	2.1015	2.1628	1.3954	2.1575		1.3487	2.2022	3.2232	2.2619	3.2880
N8	2.5398	3.2535	2.6126	3.2539	2.2586	3.2313	1.3487		1.4198	2.1815	2.3036	3.3634
C9	3.6719	4.2667	3.9679	4.2669	2.2209	3.2028	2.2022	1.4198		1.0772	1.3837	2.2523
H10	4.6432	5.2558	4.7918	5.2562	3.2762	4.2334	3.2232	2.1815	1.0772		2.2191	2.7738
C11	3.7089	4.1368	4.3484	4.1367	1.4046	2.1601	2.2619	2.3036	1.3837	2.2191		1.0779
H12	4.6757	5.0157	5.3883	5.0155	2.1811	2.5765	3.2880	3.3634	2.2523	2.7738	1.0779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.446	C1	C7	N8	125.777
H2	C1	H3	108.846	H2	C1	H4	108.753
H2	C1	C7	111.638	H3	C1	H4	108.843
H3	C1	C7	107.041	H4	C1	C7	111.640
N5	C7	N8	110.776	N5	C11	C9	105.593
N5	C11	H12	122.395	H6	N5	C7	126.441
H6	N5	C11	125.799	C7	N5	C11	107.761
C7	N8	C9	105.371	N8	C9	H10	121.153
N8	C9	C11	110.500	C9	C11	H12	132.012
H10	C9	C11	128.347

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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