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	hartrees
Energy at 0K	-265.534299
Energy at 298.15K	-265.542095
Nuclear repulsion energy	225.778852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3531	45.74
2	A	3276	3150	2.55
3	A	3245	3121	5.20
4	A	3150	3029	3.06
5	A	3035	2919	29.73
6	A	1604	1543	39.06
7	A	1526	1467	4.35
8	A	1496	1438	4.75
9	A	1443	1387	38.45
10	A	1415	1361	0.15
11	A	1392	1339	0.92
12	A	1282	1232	13.83
13	A	1193	1147	3.71
14	A	1140	1096	3.65
15	A	1106	1063	27.13
16	A	1009	970	9.17
17	A	969	932	1.65
18	A	930	894	2.90
19	A	683	657	0.90
20	A	350	336	5.23
21	A	3088	2969	15.76
22	A	1478	1421	7.38
23	A	1059	1018	1.18
24	A	874	841	8.29
25	A	735	707	48.22
26	A	696	670	5.19
27	A	648	624	10.70
28	A	536	516	65.26
29	A	255	245	5.95
30	A	72	69	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.211	2.092	0.000
H2	-0.762	2.424	0.883
H3	-0.762	2.424	-0.883
H4	0.762	2.579	0.000
N5	-1.021	-0.281	0.000
H6	-2.002	-0.068	0.000
C7	0.000	0.621	0.000
N8	1.161	0.009	0.000
C9	0.879	-1.333	0.000
H10	1.663	-2.073	0.000
C11	-0.469	-1.539	0.000
H12	-1.070	-2.432	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0929	1.0929	1.0877	2.5083	2.8068	1.4860	2.4938	3.5941	4.5671	3.6409	4.6057
H2	1.0929		1.7663	1.7686	2.8578	2.9204	2.1473	3.2107	4.1937	5.1849	4.0712	4.9457
H3	1.0929	1.7663		1.7686	2.8578	2.9204	2.1473	3.2107	4.1937	5.1849	4.0712	4.9457
H4	1.0877	1.7686	1.7686		3.3710	3.8277	2.1011	2.6008	3.9139	4.7387	4.2989	5.3363
N5	2.5083	2.8578	2.8578	3.3710		1.0045	1.3628	2.2007	2.1711	3.2265	1.3735	2.1514
H6	2.8068	2.9204	2.9204	3.8277	1.0045		2.1178	3.1639	3.1465	4.1776	2.1249	2.5414
C7	1.4860	2.1473	2.1473	2.1011	1.3628	2.1178		1.3121	2.1426	3.1660	2.2111	3.2359
N8	2.4938	3.2107	3.2107	2.6008	2.2007	3.1639	1.3121		1.3714	2.1419	2.2484	3.3074
C9	3.5941	4.1937	4.1937	3.9139	2.1711	3.1465	2.1426	1.3714		1.0781	1.3638	2.2379
H10	4.5671	5.1849	5.1849	4.7387	3.2265	4.1776	3.1660	2.1419	1.0781		2.1977	2.7566
C11	3.6409	4.0712	4.0712	4.2989	1.3735	2.1249	2.2111	2.2484	1.3638	2.1977		1.0764
H12	4.6057	4.9457	4.9457	5.3363	2.1514	2.5414	3.2359	3.3074	2.2379	2.7566	1.0764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.347	C1	C7	N8	125.947
H2	C1	H3	107.812	H2	C1	H4	108.392
H2	C1	C7	111.840	H3	C1	H4	108.392
H3	C1	C7	111.840	H4	C1	C7	108.457
N5	C7	N8	110.706	N5	C11	C9	104.961
N5	C11	H12	122.379	H6	N5	C7	126.243
H6	N5	C11	125.942	C7	N5	C11	107.815
C7	N8	C9	105.944	N8	C9	H10	121.493
N8	C9	C11	110.574	C9	C11	H12	132.660
H10	C9	C11	127.934

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

using model chemistry: B3PW91/cc-pVTZ

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
1	C	-0.269
2	H	0.094
3	H	0.094
4	H	0.116
5	N	-0.067
6	H	0.149
7	C	0.116
8	N	-0.227
9	C	-0.093
10	H	0.111
11	C	-0.143
12	H	0.116

	x	y	z	Total
	-3.575	0.190	0.000	3.580
CHELPG
AIM
ESP

<r²>	138.102
(<r²>)^1/2	11.752

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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