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	hartrees
Energy at 0K	-265.494762
Energy at 298.15K	-265.502533
Nuclear repulsion energy	225.367819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3713	3534	55.01
2	A	3320	3160	1.80
3	A	3290	3132	4.69
4	A	3193	3039	2.44
5	A	3129	2978	14.71
6	A	3066	2918	31.15
7	A	1627	1549	41.58
8	A	1545	1470	7.10
9	A	1514	1441	6.40
10	A	1491	1419	10.15
11	A	1461	1391	44.38
12	A	1433	1364	0.43
13	A	1408	1340	0.78
14	A	1294	1231	15.33
15	A	1213	1154	4.23
16	A	1149	1094	6.04
17	A	1119	1065	30.27
18	A	1063	1012	1.18
19	A	1015	966	7.67
20	A	975	928	2.12
21	A	932	887	2.61
22	A	874	832	10.51
23	A	735	699	63.43
24	A	693	660	4.66
25	A	688	655	0.67
26	A	644	613	14.86
27	A	534	508	74.92
28	A	351	334	5.64
29	A	253	241	6.94
30	A	69	66	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	2.106	-0.024	0.000
H2	2.498	0.486	0.886
H3	2.479	-1.047	0.000
H4	2.499	0.486	-0.885
N5	-0.167	1.048	0.000
H6	0.157	2.001	-0.002
C7	0.619	-0.068	-0.000
N8	-0.120	-1.157	-0.000
C9	-1.424	-0.728	-0.000
H10	-2.246	-1.427	0.000
C11	-1.481	0.640	0.000
H12	-2.303	1.337	-0.001

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0945	1.0894	1.0946	2.5129	2.8105	1.4880	2.4974	3.5992	4.5729	3.6476	4.6141
H2	1.0945		1.7706	1.7709	2.8641	2.9271	2.1507	3.2152	4.2000	5.1919	4.0794	4.9561
H3	1.0894	1.7706		1.7705	3.3751	3.8321	2.1023	2.6010	3.9157	4.7406	4.3041	5.3433
H4	1.0946	1.7709	1.7705		2.8649	2.9261	2.1508	3.2154	4.2004	5.1924	4.0801	4.9565
N5	2.5129	2.8641	3.3751	2.8649		1.0062	1.3650	2.2052	2.1756	3.2326	1.3760	2.1556
H6	2.8105	2.9271	3.8321	2.9261	1.0062		2.1201	3.1696	3.1533	4.1861	2.1295	2.5477
C7	1.4880	2.1507	2.1023	2.1508	1.3650	2.1201		1.3152	2.1462	3.1708	2.2155	3.2419
N8	2.4974	3.2152	2.6010	3.2154	2.2052	3.1696	1.3152		1.3727	2.1438	2.2536	3.3142
C9	3.5992	4.2000	3.9157	4.2004	2.1756	3.1533	2.1462	1.3727		1.0796	1.3684	2.2440
H10	4.5729	5.1919	4.7406	5.1924	3.2326	4.1861	3.1708	2.1438	1.0796		2.2036	2.7642
C11	3.6476	4.0794	4.3041	4.0801	1.3760	2.1295	2.2155	2.2536	1.3684	2.2036		1.0781
H12	4.6141	4.9561	5.3433	4.9565	2.1556	2.5477	3.2419	3.3142	2.2440	2.7642	1.0781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.419	C1	C7	N8	125.865
H2	C1	H3	108.338	H2	C1	H4	107.996
H2	C1	C7	111.869	H3	C1	H4	108.328
H3	C1	C7	108.312	H4	C1	C7	111.883
N5	C7	N8	110.716	N5	C11	C9	104.882
N5	C11	H12	122.425	H6	N5	C7	126.116
H6	N5	C11	126.027	C7	N5	C11	107.857
C7	N8	C9	105.946	N8	C9	H10	121.441
N8	C9	C11	110.599	C9	C11	H12	132.693
H10	C9	C11	127.960

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.835
2	H	0.182
3	H	0.210
4	H	0.181
5	N	-0.366
6	H	0.323
7	C	0.380
8	N	-0.265
9	C	-0.051
10	H	0.155
11	C	-0.084
12	H	0.171

	x	y	z	Total
	0.599	3.712	-0.005	3.760
CHELPG
AIM
ESP

<r²>	138.741
(<r²>)^1/2	11.779

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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