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	hartrees
Energy at 0K	-265.537266
Energy at 298.15K	-265.544979
Nuclear repulsion energy	224.528940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3500	35.29
2	A	3293	3163	4.65
3	A	3263	3133	8.45
4	A	3161	3035	4.94
5	A	3089	2966	22.89
6	A	3042	2921	35.41
7	A	1609	1545	35.35
8	A	1538	1477	2.75
9	A	1516	1455	3.45
10	A	1514	1454	7.43
11	A	1457	1399	42.41
12	A	1441	1383	0.42
13	A	1404	1348	1.34
14	A	1284	1233	15.60
15	A	1192	1145	4.10
16	A	1144	1099	1.96
17	A	1109	1065	24.43
18	A	1075	1032	1.72
19	A	1015	974	9.98
20	A	974	935	1.43
21	A	928	891	3.08
22	A	849	816	9.81
23	A	722	693	31.20
24	A	688	661	6.13
25	A	679	652	1.35
26	A	642	616	15.34
27	A	501	481	77.27
28	A	346	333	5.06
29	A	251	241	5.89
30	A	83	80	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.114	-0.023	0.000
H2	2.511	0.489	0.887
H3	2.491	-1.048	-0.001
H4	2.511	0.491	-0.885
N5	-0.169	1.053	0.000
H6	0.154	2.010	-0.001
C7	0.620	-0.070	-0.000
N8	-0.119	-1.162	-0.000
C9	-1.429	-0.729	-0.000
H10	-2.251	-1.431	0.000
C11	-1.488	0.640	0.000
H12	-2.309	1.341	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0976	1.0918	1.0976	2.5238	2.8244	1.4948	2.5075	3.6128	4.5874	3.6625	4.6286
H2	1.0976		1.7744	1.7721	2.8780	2.9424	2.1614	3.2292	4.2175	5.2105	4.0982	4.9738
H3	1.0918	1.7744		1.7744	3.3894	3.8488	2.1110	2.6133	3.9331	4.7583	4.3220	5.3615
H4	1.0976	1.7721	1.7744		2.8774	2.9406	2.1614	3.2299	4.2179	5.2111	4.0980	4.9735
N5	2.5238	2.8780	3.3894	2.8774		1.0097	1.3724	2.2154	2.1825	3.2418	1.3822	2.1595
H6	2.8244	2.9424	3.8488	2.9406	1.0097		2.1316	3.1835	3.1631	4.1982	2.1380	2.5518
C7	1.4948	2.1614	2.1110	2.1614	1.3724	2.1316		1.3189	2.1525	3.1781	2.2243	3.2512
N8	2.5075	3.2292	2.6133	3.2299	2.2154	3.1835	1.3189		1.3790	2.1489	2.2623	3.3251
C9	3.6128	4.2175	3.9331	4.2179	2.1825	3.1631	2.1525	1.3790		1.0816	1.3700	2.2489
H10	4.5874	5.2105	4.7583	5.2111	3.2418	4.1982	3.1781	2.1489	1.0816		2.2073	2.7724
C11	3.6625	4.0982	4.3220	4.0980	1.3822	2.1380	2.2243	2.2623	1.3700	2.2073		1.0796
H12	4.6286	4.9738	5.3615	4.9735	2.1595	2.5518	3.2512	3.3251	2.2489	2.7724	1.0796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.286	C1	C7	N8	125.924
H2	C1	H3	108.272	H2	C1	H4	107.652
H2	C1	C7	112.059	H3	C1	H4	108.274
H3	C1	C7	108.394	H4	C1	C7	112.061
N5	C7	N8	110.790	N5	C11	C9	104.928
N5	C11	H12	122.129	H6	N5	C7	126.302
H6	N5	C11	125.999	C7	N5	C11	107.699
C7	N8	C9	105.823	N8	C9	H10	121.220
N8	C9	C11	110.761	C9	C11	H12	132.943
H10	C9	C11	128.019

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

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	C	-0.530	-0.262	-0.010	-0.457
2	H	0.160	0.063	0.023	0.111
3	H	0.192	0.100	0.059	0.149
4	H	0.160	0.063	0.023	0.111
5	N	-0.589	-0.277	-1.280	-0.313
6	H	0.328	0.303	0.423	0.321
7	C	0.481	0.446	1.053	0.549
8	N	-0.466	-0.554	-1.180	-0.564
9	C	-0.033	0.151	0.420	0.106
10	H	0.130	0.072	0.058	0.104
11	C	0.019	-0.275	0.336	-0.318
12	H	0.147	0.170	0.073	0.200

	x	y	z	Total
	0.482	3.550	-0.001	3.582
CHELPG	0.423	3.509	-0.001	3.535
AIM	0.351	0.121	0.000	0.371
ESP	0.467	3.524	-0.001	3.555

	x	y	z
x	9.846	0.136	0.004
y	0.136	7.939	0.003
z	0.004	0.003	4.029

<r²>	139.204
(<r²>)^1/2	11.798

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

using model chemistry: B3LYP/6-31G*

States and conformations

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