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	hartrees
Energy at 0K	-265.460207
Energy at 298.15K	-265.467988
Nuclear repulsion energy	224.786955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3530	48.54
2	A	3289	3174	2.10
3	A	3254	3140	6.01
4	A	3173	3062	2.24
5	A	3106	2997	15.58
6	A	3040	2934	33.79
7	A	1611	1554	36.53
8	A	1532	1478	3.77
9	A	1495	1443	10.57
10	A	1452	1402	8.20
11	A	1432	1382	29.12
12	A	1417	1367	1.98
13	A	1380	1331	1.19
14	A	1278	1233	13.42
15	A	1197	1155	2.43
16	A	1133	1093	5.01
17	A	1101	1063	27.39
18	A	1043	1007	1.68
19	A	1002	966	9.38
20	A	960	927	1.01
21	A	924	892	3.08
22	A	860	830	7.88
23	A	727	702	40.96
24	A	693	669	3.15
25	A	686	662	1.15
26	A	646	623	13.39
27	A	525	507	62.45
28	A	346	334	4.91
29	A	253	244	5.56
30	A	87	84	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.108	-0.023	0.000
H2	2.505	0.491	0.891
H3	2.484	-1.053	-0.001
H4	2.506	0.492	-0.890
N5	-0.168	1.051	0.000
H6	0.155	2.009	-0.001
C7	0.619	-0.068	-0.000
N8	-0.119	-1.162	-0.000
C9	-1.424	-0.730	-0.000
H10	-2.254	-1.434	0.000
C11	-1.483	0.641	0.000
H12	-2.310	1.346	-0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.1026	1.0970	1.1026	2.5163	2.8178	1.4896	2.5007	3.6020	4.5844	3.6521	4.6249
H2	1.1026		1.7833	1.7812	2.8730	2.9366	2.1598	3.2263	4.2100	5.2105	4.0897	4.9711
H3	1.0970	1.7833		1.7833	3.3852	3.8470	2.1093	2.6048	3.9213	4.7533	4.3140	5.3606
H4	1.1026	1.7812	1.7833		2.8725	2.9348	2.1598	3.2270	4.2104	5.2111	4.0896	4.9707
N5	2.5163	2.8730	3.3852	2.8725		1.0111	1.3678	2.2130	2.1794	3.2442	1.3776	2.1622
H6	2.8178	2.9366	3.8470	2.9348	1.0111		2.1279	3.1823	3.1617	4.2020	2.1343	2.5529
C7	1.4896	2.1598	2.1093	2.1598	1.3678	2.1279		1.3191	2.1476	3.1812	2.2187	3.2521
N8	2.5007	3.2263	2.6048	3.2270	2.2130	3.1823	1.3191		1.3749	2.1528	2.2613	3.3299
C9	3.6020	4.2100	3.9213	4.2104	2.1794	3.1617	2.1476	1.3749		1.0881	1.3729	2.2570
H10	4.5844	5.2105	4.7533	5.2111	3.2442	4.2020	3.1812	2.1528	1.0881		2.2137	2.7800
C11	3.6521	4.0897	4.3140	4.0896	1.3776	2.1343	2.2187	2.2613	1.3729	2.2137		1.0859
H12	4.6249	4.9711	5.3606	4.9707	2.1622	2.5529	3.2521	3.3299	2.2570	2.7800	1.0859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.388	C1	C7	N8	125.728
H2	C1	H3	108.334	H2	C1	H4	107.748
H2	C1	C7	111.993	H3	C1	H4	108.335
H3	C1	C7	108.316	H4	C1	C7	111.996
N5	C7	N8	110.884	N5	C11	C9	104.814
N5	C11	H12	122.281	H6	N5	C7	126.230
H6	N5	C11	125.937	C7	N5	C11	107.833
C7	N8	C9	105.706	N8	C9	H10	121.427
N8	C9	C11	110.763	C9	C11	H12	132.905
H10	C9	C11	127.809

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

using model chemistry: B3PW91/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	-0.021
2	H	0.058
3	H	0.071
4	H	0.058
5	N	-0.109
6	H	0.099
7	C	0.052
8	N	-0.247
9	C	0.003
10	H	0.004
11	C	0.011
12	H	0.019

	x	y	z	Total
	0.603	3.517	-0.001	3.568
CHELPG
AIM
ESP

<r²>	138.861
(<r²>)^1/2	11.784

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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