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	hartrees
Energy at 0K	-265.439856
Energy at 298.15K	-265.447601
Nuclear repulsion energy	225.040830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3669	3510	40.58
2	A	3304	3161	4.18
3	A	3272	3130	7.83
4	A	3177	3040	3.78
5	A	3109	2974	19.35
6	A	3052	2920	33.10
7	A	1620	1550	37.96
8	A	1544	1477	4.05
9	A	1520	1454	2.18
10	A	1509	1443	8.65
11	A	1465	1402	43.09
12	A	1439	1377	0.21
13	A	1414	1353	1.10
14	A	1293	1237	14.97
15	A	1209	1157	2.85
16	A	1148	1098	4.77
17	A	1119	1070	26.37
18	A	1070	1024	2.26
19	A	1015	971	8.81
20	A	976	933	1.09
21	A	927	887	3.07
22	A	853	816	10.74
23	A	724	693	36.59
24	A	691	661	6.15
25	A	684	654	1.27
26	A	645	617	16.83
27	A	519	497	78.91
28	A	347	332	5.31
29	A	252	241	6.14
30	A	85	81	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.108	-0.022	0.000
H2	2.505	0.488	0.887
H3	2.483	-1.048	-0.001
H4	2.505	0.489	-0.886
N5	-0.168	1.050	0.000
H6	0.154	2.006	-0.001
C7	0.618	-0.069	-0.000
N8	-0.120	-1.160	-0.000
C9	-1.424	-0.728	-0.000
H10	-2.248	-1.430	0.000
C11	-1.483	0.640	0.000
H12	-2.304	1.341	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0974	1.0918	1.0974	2.5166	2.8168	1.4906	2.5016	3.6020	4.5776	3.6517	4.6184
H2	1.0974		1.7738	1.7725	2.8723	2.9363	2.1579	3.2236	4.2075	5.2012	4.0882	4.9644
H3	1.0918	1.7738		1.7738	3.3812	3.8409	2.1064	2.6056	3.9205	4.7464	4.3104	5.3506
H4	1.0974	1.7725	1.7738		2.8717	2.9346	2.1579	3.2243	4.2079	5.2018	4.0880	4.9640
N5	2.5166	2.8723	3.3812	2.8717		1.0089	1.3678	2.2106	2.1768	3.2363	1.3770	2.1557
H6	2.8168	2.9363	3.8409	2.9346	1.0089		2.1263	3.1779	3.1568	4.1921	2.1319	2.5465
C7	1.4906	2.1579	2.1064	2.1579	1.3678	2.1263		1.3173	2.1461	3.1727	2.2175	3.2450
N8	2.5016	3.2236	2.6056	3.2243	2.2106	3.1779	1.3173		1.3739	2.1449	2.2579	3.3209
C9	3.6020	4.2075	3.9205	4.2079	2.1768	3.1568	2.1461	1.3739		1.0821	1.3694	2.2487
H10	4.5776	5.2012	4.7464	5.2018	3.2363	4.1921	3.1727	2.1449	1.0821		2.2067	2.7717
C11	3.6517	4.0882	4.3104	4.0880	1.3770	2.1319	2.2175	2.2579	1.3694	2.2067		1.0800
H12	4.6184	4.9644	5.3506	4.9640	2.1557	2.5465	3.2450	3.3209	2.2487	2.7717	1.0800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.326	C1	C7	N8	125.861
H2	C1	H3	108.242	H2	C1	H4	107.731
H2	C1	C7	112.089	H3	C1	H4	108.243
H3	C1	C7	108.312	H4	C1	C7	112.092
N5	C7	N8	110.813	N5	C11	C9	104.863
N5	C11	H12	122.190	H6	N5	C7	126.263
H6	N5	C11	125.952	C7	N5	C11	107.785
C7	N8	C9	105.754	N8	C9	H10	121.242
N8	C9	C11	110.785	C9	C11	H12	132.947
H10	C9	C11	127.973

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

using model chemistry: B3PW91/6-31G*

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	-0.599	-0.527
2	H	0.184	0.130
3	H	0.218	0.169
4	H	0.184	0.130
5	N	-0.620	-0.320
6	H	0.350	0.331
7	C	0.488	0.565
8	N	-0.475	-0.563
9	C	-0.064	0.091
10	H	0.162	0.116
11	C	-0.006	-0.335
12	H	0.178	0.212

	x	y	z	Total
	0.498	3.595	-0.001	3.630
CHELPG
AIM
ESP	0.485	3.569	-0.001	3.601

<r²>	138.483
(<r²>)^1/2	11.768

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

using model chemistry: B3PW91/6-31G*

States and conformations

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