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	hartrees
Energy at 0K	-262.947030
Energy at 298.15K	-262.954903
HF Energy	-262.370720
Nuclear repulsion energy	221.392534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3430	59.58
2	A	3322	3171	2.91
3	A	3297	3147	1.56
4	A	3190	3045	3.03
5	A	3142	2999	17.04
6	A	3085	2944	18.87
7	A	1599	1526	6.23
8	A	1592	1519	8.53
9	A	1542	1472	34.37
10	A	1490	1422	5.10
11	A	1475	1408	6.12
12	A	1404	1340	8.81
13	A	1349	1288	12.08
14	A	1289	1230	23.23
15	A	1158	1106	6.82
16	A	1128	1076	2.82
17	A	1103	1053	11.62
18	A	1073	1024	4.56
19	A	1002	956	10.57
20	A	968	924	3.59
21	A	934	892	3.79
22	A	836	798	13.94
23	A	728	695	45.01
24	A	687	656	3.63
25	A	667	637	1.51
26	A	653	624	25.14
27	A	609	581	105.89
28	A	341	325	5.35
29	A	252	240	6.46
30	A	123	117	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.141	-0.021	0.000
H2	2.530	0.485	0.891
H3	2.494	-1.055	-0.001
H4	2.530	0.486	-0.891
N5	-0.167	1.071	0.000
H6	0.152	2.033	-0.001
C7	0.639	-0.069	-0.000
N8	-0.115	-1.187	-0.000
C9	-1.461	-0.734	-0.000
H10	-2.283	-1.430	0.000
C11	-1.506	0.649	-0.000
H12	-2.331	1.344	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0962	1.0924	1.0962	2.5535	2.8601	1.5035	2.5398	3.6719	4.6432	3.7089	4.6757
H2	1.0962		1.7800	1.7821	2.8999	2.9747	2.1628	3.2535	4.2667	5.2558	4.1368	5.0157
H3	1.0924	1.7800		1.7800	3.4060	3.8763	2.1015	2.6126	3.9679	4.7918	4.3484	5.3883
H4	1.0962	1.7821	1.7800		2.8996	2.9736	2.1628	3.2539	4.2669	5.2563	4.1367	5.0155
N5	2.5535	2.8999	3.4060	2.8996		1.0136	1.3954	2.2586	2.2209	3.2762	1.4046	2.1811
H6	2.8601	2.9747	3.8763	2.9736	1.0136		2.1575	3.2313	3.2028	4.2334	2.1601	2.5765
C7	1.5035	2.1628	2.1015	2.1628	1.3954	2.1575		1.3487	2.2022	3.2232	2.2619	3.2880
N8	2.5398	3.2535	2.6126	3.2539	2.2586	3.2313	1.3487		1.4198	2.1815	2.3036	3.3634
C9	3.6719	4.2667	3.9679	4.2669	2.2209	3.2028	2.2022	1.4198		1.0772	1.3837	2.2523
H10	4.6432	5.2558	4.7918	5.2563	3.2762	4.2334	3.2232	2.1815	1.0772		2.2191	2.7738
C11	3.7089	4.1368	4.3484	4.1367	1.4046	2.1601	2.2619	2.3036	1.3837	2.2191		1.0779
H12	4.6757	5.0157	5.3883	5.0155	2.1811	2.5765	3.2880	3.3634	2.2523	2.7738	1.0779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.446	C1	C7	N8	125.777
H2	C1	H3	108.846	H2	C1	H4	108.753
H2	C1	C7	111.638	H3	C1	H4	108.843
H3	C1	C7	107.041	H4	C1	C7	111.640
N5	C7	N8	110.776	N5	C11	C9	105.593
N5	C11	H12	122.395	H6	N5	C7	126.441
H6	N5	C11	125.799	C7	N5	C11	107.761
C7	N8	C9	105.371	N8	C9	H10	121.153
N8	C9	C11	110.500	C9	C11	H12	132.012
H10	C9	C11	128.347

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

using model chemistry: MP2/3-21G

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	-0.600	-0.471
2	H	0.200	0.121
3	H	0.236	0.156
4	H	0.200	0.121
5	N	-0.709	-0.301
6	H	0.336	0.335
7	C	0.493	0.499
8	N	-0.495	-0.543
9	C	-0.091	0.079
10	H	0.200	0.120
11	C	0.017	-0.334
12	H	0.215	0.218

	x	y	z	Total
	0.418	3.783	-0.001	3.806
CHELPG
AIM
ESP	0.394	3.746	-0.001	3.766

	x	y	z
x	8.905	0.226	0.000
y	0.226	7.206	-0.000
z	0.000	-0.000	3.247

<r²>	142.708
(<r²>)^1/2	11.946

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

using model chemistry: MP2/3-21G

States and conformations

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