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	hartrees
Energy at 0K	-264.745401
Energy at 298.15K	-264.753147
HF Energy	-263.877549
Nuclear repulsion energy	223.600414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3498	63.86
2	A	3321	3163	1.57
3	A	3291	3135	4.14
4	A	3215	3062	2.69
5	A	3162	3012	15.83
6	A	3081	2934	30.50
7	A	1590	1514	24.42
8	A	1525	1452	5.61
9	A	1515	1443	4.69
10	A	1482	1412	7.53
11	A	1460	1391	30.80
12	A	1431	1363	2.94
13	A	1397	1330	1.03
14	A	1292	1231	12.99
15	A	1203	1146	1.22
16	A	1130	1076	11.33
17	A	1109	1057	16.38
18	A	1058	1007	0.47
19	A	999	951	9.52
20	A	966	920	1.18
21	A	918	875	3.15
22	A	835	795	14.34
23	A	713	679	39.87
24	A	684	651	1.17
25	A	683	651	0.16
26	A	644	614	21.53
27	A	523	498	56.86
28	A	342	326	4.72
29	A	247	235	5.07
30	A	82	78	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	2.117	-0.022	0.000
H2	2.512	0.492	0.894
H3	2.491	-1.055	-0.001
H4	2.512	0.493	-0.893
N5	-0.167	1.055	0.000
H6	0.163	2.014	-0.001
C7	0.622	-0.070	0.000
N8	-0.123	-1.176	0.000
C9	-1.431	-0.734	-0.000
H10	-2.269	-1.431	-0.000
C11	-1.486	0.653	-0.000
H12	-2.312	1.362	0.001

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1036	1.0990	1.1036	2.5251	2.8222	1.4961	2.5204	3.6196	4.6072	3.6663	4.6407
H2	1.1036		1.7870	1.7866	2.8792	2.9386	2.1646	3.2441	4.2251	5.2301	4.1000	4.9827
H3	1.0990	1.7870		1.7870	3.3936	3.8526	2.1130	2.6173	3.9357	4.7749	4.3289	5.3773
H4	1.1036	1.7866	1.7870		2.8789	2.9372	2.1646	3.2444	4.2252	5.2303	4.0997	4.9825
N5	2.5251	2.8792	3.3936	2.8789		1.0144	1.3736	2.2311	2.1911	3.2561	1.3794	2.1675
H6	2.8222	2.9386	3.8526	2.9372	1.0144		2.1340	3.2029	3.1775	4.2176	2.1384	2.5599
C7	1.4961	2.1646	2.1130	2.1646	1.3736	2.1340		1.3337	2.1583	3.1956	2.2288	3.2649
N8	2.5204	3.2441	2.6173	3.2444	2.2311	3.2029	1.3337		1.3806	2.1607	2.2810	3.3512
C9	3.6196	4.2251	3.9357	4.2252	2.1911	3.1775	2.1583	1.3806		1.0898	1.3886	2.2736
H10	4.6072	5.2301	4.7749	5.2303	3.2561	4.2176	3.1956	2.1607	1.0898		2.2269	2.7938
C11	3.6663	4.1000	4.3289	4.0997	1.3794	2.1384	2.2288	2.2810	1.3886	2.2269		1.0883
H12	4.6407	4.9827	5.3773	4.9825	2.1675	2.5599	3.2649	3.3512	2.2736	2.7938	1.0883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.202	C1	C7	N8	125.812
H2	C1	H3	108.453	H2	C1	H4	108.081
H2	C1	C7	111.853	H3	C1	H4	108.453
H3	C1	C7	108.047	H4	C1	C7	111.850
N5	C7	N8	110.986	N5	C11	C9	104.664
N5	C11	H12	122.446	H6	N5	C7	125.996
H6	N5	C11	125.894	C7	N5	C11	108.110
C7	N8	C9	105.324	N8	C9	H10	121.564
N8	C9	C11	110.917	C9	C11	H12	132.890
H10	C9	C11	127.520

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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