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	hartrees
Energy at 0K	-265.641630
Energy at 298.15K	-265.649422
HF Energy	-265.641630
Nuclear repulsion energy	225.288371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3529	44.85
2	A	3270	3163	1.99
3	A	3241	3136	4.13
4	A	3133	3032	3.38
5	A	3066	2966	16.68
6	A	3024	2925	31.40
7	A	1592	1540	35.11
8	A	1516	1466	4.77
9	A	1493	1444	6.15
10	A	1487	1438	6.88
11	A	1435	1389	40.54
12	A	1418	1372	0.51
13	A	1382	1337	1.66
14	A	1273	1231	15.12
15	A	1174	1135	6.17
16	A	1137	1100	1.71
17	A	1096	1060	24.86
18	A	1068	1033	0.77
19	A	1009	976	9.88
20	A	968	937	2.72
21	A	930	900	2.28
22	A	878	850	7.51
23	A	740	716	53.40
24	A	695	672	5.42
25	A	678	656	0.70
26	A	645	624	9.47
27	A	536	519	68.78
28	A	351	340	5.36
29	A	255	247	6.29
30	A	71	69	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	2.112	-0.027	0.000
H2	2.500	0.484	0.883
H3	2.490	-1.046	-0.001
H4	2.500	0.487	-0.882
N5	-0.162	1.049	0.000
H6	0.162	1.999	-0.001
C7	0.619	-0.072	-0.000
N8	-0.122	-1.153	-0.000
C9	-1.434	-0.724	-0.000
H10	-2.255	-1.420	0.000
C11	-1.482	0.638	0.000
H12	-2.301	1.335	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0919	1.0863	1.0919	2.5164	2.8124	1.4937	2.5014	3.6137	4.5839	3.6559	4.6188
H2	1.0919		1.7677	1.7653	2.8608	2.9223	2.1509	3.2143	4.2084	5.1974	4.0817	4.9546
H3	1.0863	1.7677		1.7677	3.3796	3.8328	2.1087	2.6137	3.9366	4.7594	4.3145	5.3499
H4	1.0919	1.7653	1.7677		2.8601	2.9200	2.1509	3.2151	4.2089	5.1981	4.0814	4.9542
N5	2.5164	2.8608	3.3796	2.8601		1.0045	1.3667	2.2016	2.1814	3.2364	1.3824	2.1577
H6	2.8124	2.9223	3.8328	2.9200	1.0045		2.1214	3.1646	3.1564	4.1876	2.1348	2.5511
C7	1.4937	2.1509	2.1087	2.1509	1.3667	2.1214		1.3099	2.1538	3.1745	2.2186	3.2418
N8	2.5014	3.2143	2.6137	3.2151	2.2016	3.1646	1.3099		1.3802	2.1499	2.2492	3.3074
C9	3.6137	4.2084	3.9366	4.2089	2.1814	3.1564	2.1538	1.3802		1.0767	1.3632	2.2345
H10	4.5839	5.1974	4.7594	5.1981	3.2364	4.1876	3.1745	2.1499	1.0767		2.1987	2.7560
C11	3.6559	4.0817	4.3145	4.0814	1.3824	2.1348	2.2186	2.2492	1.3632	2.1987		1.0751
H12	4.6188	4.9546	5.3499	4.9542	2.1577	2.5511	3.2418	3.3074	2.2345	2.7560	1.0751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.156	C1	C7	N8	126.176
H2	C1	H3	108.500	H2	C1	H4	107.872
H2	C1	C7	111.634	H3	C1	H4	108.500
H3	C1	C7	108.606	H4	C1	C7	111.637
N5	C7	N8	110.668	N5	C11	C9	105.219
N5	C11	H12	122.310	H6	N5	C7	126.257
H6	N5	C11	126.130	C7	N5	C11	107.613
C7	N8	C9	106.358	N8	C9	H10	121.614
N8	C9	C11	110.143	C9	C11	H12	132.471
H10	C9	C11	128.244

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

using model chemistry: B3LYPultrafine/aug-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
1	C	-0.478
2	H	0.195
3	H	0.208
4	H	0.195
5	N	0.053
6	H	0.009
7	C	0.083
8	N	-0.419
9	C	-0.267
10	H	0.464
11	C	-0.522
12	H	0.478

	x	y	z	Total
	0.601	3.538	-0.001	3.588
CHELPG
AIM
ESP

	x	y	z
x	11.698	-0.030	0.000
y	-0.030	9.666	-0.000
z	0.000	-0.000	6.521

<r²>	139.161
(<r²>)^1/2	11.797

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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