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	hartrees
Energy at 0K	-265.495289
Energy at 298.15K	-265.503106
Nuclear repulsion energy	225.205970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3531	52.44
2	A	3309	3171	1.79
3	A	3274	3137	5.64
4	A	3193	3060	2.05
5	A	3127	2997	14.67
6	A	3059	2932	31.87
7	A	1627	1559	38.03
8	A	1545	1481	3.73
9	A	1509	1446	12.87
10	A	1460	1399	8.37
11	A	1442	1382	26.99
12	A	1429	1369	2.95
13	A	1388	1330	1.23
14	A	1288	1234	13.42
15	A	1206	1156	2.28
16	A	1141	1094	5.01
17	A	1109	1063	28.46
18	A	1050	1006	1.73
19	A	1009	967	9.10
20	A	967	927	1.06
21	A	930	892	3.05
22	A	870	834	7.63
23	A	736	705	41.79
24	A	698	669	3.02
25	A	691	662	1.15
26	A	650	623	13.20
27	A	530	508	63.84
28	A	348	334	4.98
29	A	256	245	5.68
30	A	88	84	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.104	-0.023	0.000
H2	2.500	0.490	0.890
H3	2.479	-1.052	-0.001
H4	2.500	0.491	-0.889
N5	-0.167	1.049	0.000
H6	0.157	2.005	-0.001
C7	0.617	-0.068	-0.000
N8	-0.118	-1.159	-0.000
C9	-1.422	-0.729	-0.000
H10	-2.250	-1.431	0.000
C11	-1.480	0.640	0.000
H12	-2.306	1.343	-0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1008	1.0953	1.1008	2.5115	2.8114	1.4873	2.4959	3.5955	4.5765	3.6453	4.6169
H2	1.1008		1.7810	1.7789	2.8668	2.9292	2.1559	3.2198	4.2020	5.2010	4.0816	4.9619
H3	1.0953	1.7810		1.7810	3.3787	3.8389	2.1056	2.5992	3.9137	4.7444	4.3058	5.3510
H4	1.1008	1.7789	1.7810		2.8665	2.9277	2.1559	3.2204	4.2023	5.2015	4.0815	4.9615
N5	2.5115	2.8668	3.3787	2.8665		1.0093	1.3647	2.2086	2.1755	3.2388	1.3752	2.1590
H6	2.8114	2.9292	3.8389	2.9277	1.0093		2.1231	3.1759	3.1563	4.1951	2.1311	2.5500
C7	1.4873	2.1559	2.1056	2.1559	1.3647	2.1231		1.3162	2.1434	3.1754	2.2141	3.2462
N8	2.4959	3.2198	2.5992	3.2204	2.2086	3.1759	1.3162		1.3726	2.1496	2.2570	3.3240
C9	3.5955	4.2020	3.9137	4.2023	2.1755	3.1563	2.1434	1.3726		1.0865	1.3703	2.2528
H10	4.5765	5.2010	4.7444	5.2015	3.2388	4.1951	3.1754	2.1496	1.0865		2.2099	2.7747
C11	3.6453	4.0816	4.3058	4.0815	1.3752	2.1311	2.2141	2.2570	1.3703	2.2099		1.0843
H12	4.6169	4.9619	5.3510	4.9615	2.1590	2.5500	3.2462	3.3240	2.2528	2.7747	1.0843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.369	C1	C7	N8	125.704
H2	C1	H3	108.379	H2	C1	H4	107.796
H2	C1	C7	111.946	H3	C1	H4	108.379
H3	C1	C7	108.280	H4	C1	C7	111.949
N5	C7	N8	110.927	N5	C11	C9	104.815
N5	C11	H12	122.318	H6	N5	C7	126.189
H6	N5	C11	125.993	C7	N5	C11	107.818
C7	N8	C9	105.698	N8	C9	H10	121.449
N8	C9	C11	110.742	C9	C11	H12	132.867
H10	C9	C11	127.810

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.016
2	H	0.058
3	H	0.071
4	H	0.058
5	N	-0.118
6	H	0.099
7	C	0.059
8	N	-0.256
9	C	0.007
10	H	0.003
11	C	0.016
12	H	0.019

	x	y	z	Total
	0.604	3.525	-0.001	3.577
CHELPG
AIM
ESP

<r²>	138.418
(<r²>)^1/2	11.765

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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