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	hartrees
Energy at 0K	-265.637480
Energy at 298.15K	-265.645264
Nuclear repulsion energy	225.330482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3529	43.21
2	A	3270	3161	3.10
3	A	3240	3132	5.02
4	A	3136	3031	3.88
5	A	3066	2964	18.91
6	A	3024	2923	31.35
7	A	1594	1541	36.60
8	A	1518	1467	3.60
9	A	1494	1444	4.21
10	A	1487	1437	6.76
11	A	1439	1391	38.31
12	A	1418	1371	0.19
13	A	1385	1339	1.81
14	A	1275	1232	14.70
15	A	1177	1137	5.36
16	A	1138	1100	1.51
17	A	1097	1061	25.37
18	A	1066	1031	0.90
19	A	1009	976	10.50
20	A	968	936	2.44
21	A	932	901	2.73
22	A	872	843	8.04
23	A	734	709	45.44
24	A	695	672	6.21
25	A	679	656	0.90
26	A	646	625	9.75
27	A	523	506	66.49
28	A	349	337	5.05
29	A	253	245	5.92
30	A	76	73	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	2.109	-0.025	0.000
H2	2.499	0.487	0.883
H3	2.486	-1.044	0.000
H4	2.500	0.487	-0.882
N5	-0.167	1.049	0.000
H6	0.154	2.001	-0.002
C7	0.620	-0.069	-0.000
N8	-0.120	-1.155	-0.000
C9	-1.427	-0.726	-0.000
H10	-2.248	-1.423	0.000
C11	-1.482	0.637	0.000
H12	-2.302	1.333	-0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0924	1.0867	1.0925	2.5159	2.8150	1.4898	2.4989	3.6047	4.5755	3.6518	4.6151
H2	1.0924		1.7675	1.7648	2.8638	2.9281	2.1499	3.2150	4.2032	5.1925	4.0813	4.9547
H3	1.0867	1.7675		1.7675	3.3783	3.8349	2.1049	2.6076	3.9253	4.7484	4.3094	5.3451
H4	1.0925	1.7648	1.7675		2.8642	2.9271	2.1500	3.2151	4.2034	5.1928	4.0815	4.9549
N5	2.5159	2.8638	3.3783	2.8642		1.0048	1.3669	2.2040	2.1764	3.2306	1.3785	2.1543
H6	2.8150	2.9281	3.8349	2.9271	1.0048		2.1220	3.1676	3.1518	4.1818	2.1300	2.5454
C7	1.4898	2.1499	2.1049	2.1500	1.3669	2.1220		1.3134	2.1494	3.1708	2.2178	3.2410
N8	2.4989	3.2150	2.6076	3.2151	2.2040	3.1676	1.3134		1.3758	2.1448	2.2515	3.3093
C9	3.6047	4.2032	3.9253	4.2034	2.1764	3.1518	2.1494	1.3758		1.0766	1.3643	2.2369
H10	4.5755	5.1925	4.7484	5.1928	3.2306	4.1818	3.1708	2.1448	1.0766		2.1974	2.7557
C11	3.6518	4.0813	4.3094	4.0815	1.3785	2.1300	2.2178	2.2515	1.3643	2.1974		1.0750
H12	4.6151	4.9547	5.3451	4.9549	2.1543	2.5454	3.2410	3.3093	2.2369	2.7557	1.0750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.399	C1	C7	N8	125.991
H2	C1	H3	108.405	H2	C1	H4	107.751
H2	C1	C7	111.810	H3	C1	H4	108.401
H3	C1	C7	108.552	H4	C1	C7	111.816
N5	C7	N8	110.610	N5	C11	C9	105.024
N5	C11	H12	122.334	H6	N5	C7	126.266
H6	N5	C11	125.965	C7	N5	C11	107.768
C7	N8	C9	106.092	N8	C9	H10	121.508
N8	C9	C11	110.506	C9	C11	H12	132.642
H10	C9	C11	127.986

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.301	-0.454
2	H	0.099	0.107
3	H	0.121	0.149
4	H	0.099	0.107
5	N	-0.075	-0.273
6	H	0.150	0.300
7	C	0.111	0.576
8	N	-0.210	-0.586
9	C	-0.091	0.112
10	H	0.114	0.109
11	C	-0.140	-0.355
12	H	0.122	0.207

	x	y	z	Total
	0.560	3.512	-0.003	3.557
CHELPG
AIM
ESP	0.536	3.475	-0.003	3.516

	x	y	z
x	10.909	0.042	-0.010
y	0.042	8.827	0.003
z	-0.010	0.003	5.502

<r²>	138.874
(<r²>)^1/2	11.785

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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