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	hartrees
Energy at 0K	-264.069352
Energy at 298.15K	-264.077278
Nuclear repulsion energy	222.994242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3458	41.10
2	A	3314	3198	3.23
3	A	3288	3173	2.99
4	A	3161	3050	2.72
5	A	3089	2980	18.71
6	A	3046	2939	25.03
7	A	1572	1517	41.98
8	A	1557	1502	9.65
9	A	1551	1496	3.14
10	A	1491	1439	5.08
11	A	1462	1410	4.64
12	A	1404	1355	13.28
13	A	1356	1309	4.99
14	A	1279	1234	26.73
15	A	1159	1118	6.35
16	A	1103	1065	12.03
17	A	1103	1064	5.82
18	A	1096	1058	8.69
19	A	1011	975	11.83
20	A	976	942	3.46
21	A	944	910	3.22
22	A	908	876	5.54
23	A	769	742	43.08
24	A	701	677	5.40
25	A	673	650	1.29
26	A	656	633	18.34
27	A	643	620	113.58
28	A	334	322	5.33
29	A	256	247	6.55
30	A	115	111	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.128	-0.024	0.000
H2	2.517	0.487	0.890
H3	2.493	-1.052	-0.001
H4	2.517	0.488	-0.889
N5	-0.167	1.062	-0.000
H6	0.149	2.024	-0.000
C7	0.634	-0.070	-0.000
N8	-0.116	-1.170	-0.000
C9	-1.448	-0.730	-0.000
H10	-2.267	-1.427	0.000
C11	-1.498	0.641	0.000
H12	-2.322	1.332	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0971	1.0912	1.0971	2.5387	2.8474	1.4950	2.5202	3.6455	4.6141	3.6870	4.6525
H2	1.0971		1.7783	1.7785	2.8853	2.9597	2.1561	3.2361	4.2423	5.2294	4.1157	4.9926
H3	1.0912	1.7783		1.7783	3.3977	3.8671	2.1027	2.6123	3.9546	4.7754	4.3360	5.3735
H4	1.0971	1.7785	1.7783		2.8848	2.9586	2.1561	3.2365	4.2426	5.2298	4.1156	4.9924
N5	2.5387	2.8853	3.3977	2.8848		1.0124	1.3866	2.2324	2.2032	3.2571	1.3964	2.1726
H6	2.8474	2.9597	3.8671	2.9586	1.0124		2.1493	3.2046	3.1838	4.2130	2.1506	2.5667
C7	1.4950	2.1561	2.1027	2.1561	1.3866	2.1493		1.3312	2.1842	3.2029	2.2479	3.2720
N8	2.5202	3.2361	2.6123	3.2365	2.2324	3.2046	1.3312		1.4026	2.1663	2.2784	3.3356
C9	3.6455	4.2423	3.9546	4.2426	2.2032	3.1838	2.1842	1.4026		1.0755	1.3727	2.2399
H10	4.6141	5.2294	4.7754	5.2298	3.2571	4.2130	3.2029	2.1663	1.0755		2.2071	2.7598
C11	3.6870	4.1157	4.3360	4.1156	1.3964	2.1506	2.2479	2.2784	1.3727	2.2071		1.0751
H12	4.6525	4.9926	5.3735	4.9924	2.1726	2.5667	3.2720	3.3356	2.2399	2.7598	1.0751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.481	C1	C7	N8	126.089
H2	C1	H3	108.703	H2	C1	H4	108.295
H2	C1	C7	111.648	H3	C1	H4	108.704
H3	C1	C7	107.765	H4	C1	C7	111.649
N5	C7	N8	110.431	N5	C11	C9	105.429
N5	C11	H12	122.520	H6	N5	C7	126.546
H6	N5	C11	125.709	C7	N5	C11	107.745
C7	N8	C9	106.035	N8	C9	H10	121.335
N8	C9	C11	110.361	C9	C11	H12	132.052
H10	C9	C11	128.304

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.620	-0.509
2	H	0.206	0.133
3	H	0.239	0.168
4	H	0.206	0.133
5	N	-0.724	-0.291
6	H	0.322	0.326
7	C	0.541	0.508
8	N	-0.527	-0.545
9	C	-0.071	0.083
10	H	0.189	0.122
11	C	0.038	-0.350
12	H	0.203	0.222

	x	y	z	Total
	0.484	3.667	-0.000	3.699
CHELPG
AIM
ESP	0.462	3.629	-0.000	3.659

	x	y	z
x	9.297	0.173	0.000
y	0.173	7.341	-0.000
z	0.000	-0.000	3.314

<r²>	140.807
(<r²>)^1/2	11.866

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

using model chemistry: B3LYP/3-21G

States and conformations

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