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	hartrees
Energy at 0K	-264.004574
Energy at 298.15K	-264.012568
Nuclear repulsion energy	223.769266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3473	56.21
2	A	3344	3192	2.00
3	A	3318	3167	2.54
4	A	3193	3048	1.44
5	A	3126	2984	14.22
6	A	3071	2932	20.59
7	A	1592	1520	49.36
8	A	1558	1487	11.61
9	A	1555	1484	1.05
10	A	1512	1443	4.94
11	A	1464	1398	6.44
12	A	1421	1356	17.37
13	A	1379	1317	5.01
14	A	1297	1239	25.55
15	A	1174	1120	6.86
16	A	1126	1075	10.27
17	A	1113	1063	15.67
18	A	1106	1056	7.97
19	A	1021	974	9.89
20	A	988	943	3.21
21	A	953	910	3.25
22	A	926	884	5.99
23	A	784	748	46.68
24	A	711	679	10.76
25	A	685	654	1.21
26	A	670	640	139.25
27	A	662	632	0.08
28	A	336	320	5.80
29	A	261	249	7.42
30	A	118	113	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.119	-0.024	0.000
H2	-2.507	0.486	-0.889
H3	-2.482	-1.052	-0.000
H4	-2.507	0.486	0.889
N5	0.165	1.057	-0.000
H6	-0.152	2.016	0.000
C7	-0.631	-0.069	0.000
N8	0.116	-1.166	-0.000
C9	1.443	-0.728	0.000
H10	2.262	-1.424	-0.000
C11	1.491	0.641	0.000
H12	2.315	1.332	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0960	1.0906	1.0960	2.5270	2.8336	1.4884	2.5106	3.6307	4.5991	3.6713	4.6363
H2	1.0960		1.7769	1.7785	2.8738	2.9460	2.1491	3.2258	4.2270	5.2137	4.0995	4.9758
H3	1.0906	1.7769		1.7769	3.3844	3.8524	2.0950	2.6005	3.9375	4.7578	4.3189	5.3560
H4	1.0960	1.7785	1.7769		2.8739	2.9460	2.1491	3.2258	4.2270	5.2137	4.0995	4.9758
N5	2.5270	2.8738	3.3844	2.8739		1.0101	1.3797	2.2242	2.1955	3.2484	1.3901	2.1671
H6	2.8336	2.9460	3.8524	2.9460	1.0101		2.1399	3.1939	3.1743	4.2026	2.1430	2.5601
C7	1.4884	2.1491	2.0950	2.1491	1.3797	2.1399		1.3277	2.1761	3.1945	2.2387	3.2622
N8	2.5106	3.2258	2.6005	3.2258	2.2242	3.1939	1.3277		1.3966	2.1607	2.2712	3.3276
C9	3.6307	4.2270	3.9375	4.2270	2.1955	3.1743	2.1761	1.3966		1.0746	1.3705	2.2370
H10	4.5991	5.2137	4.7578	5.2137	3.2484	4.2026	3.1945	2.1607	1.0746		2.2042	2.7561
C11	3.6713	4.0995	4.3189	4.0995	1.3901	2.1430	2.2387	2.2712	1.3705	2.2042		1.0744
H12	4.6363	4.9758	5.3560	4.9758	2.1671	2.5601	3.2622	3.3276	2.2370	2.7561	1.0744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.499	C1	C7	N8	126.039
H2	C1	H3	108.712	H2	C1	H4	108.448
H2	C1	C7	111.618	H3	C1	H4	108.712
H3	C1	C7	107.655	H4	C1	C7	111.618
N5	C7	N8	110.462	N5	C11	C9	105.365
N5	C11	H12	122.602	H6	N5	C7	126.433
H6	N5	C11	125.721	C7	N5	C11	107.846
C7	N8	C9	106.002	N8	C9	H10	121.385
N8	C9	C11	110.325	C9	C11	H12	132.033
H10	C9	C11	128.290

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

using model chemistry: mPW1PW91/3-21G

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
1	C	-0.691
2	H	0.232
3	H	0.267
4	H	0.232
5	N	-0.766
6	H	0.345
7	C	0.551
8	N	-0.543
9	C	-0.101
10	H	0.223
11	C	0.014
12	H	0.237

	x	y	z	Total
	-0.505	3.740	0.000	3.774
CHELPG
AIM
ESP

<r²>	139.818
(<r²>)^1/2	11.824

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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