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	hartrees
Energy at 0K	-45.655089
Energy at 298.15K	-45.662634
HF Energy	-44.806111
Nuclear repulsion energy	117.083749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3479	53.50
2	A	3299	3143	4.20
3	A	3275	3120	4.66
4	A	3197	3046	5.49
5	A	3145	2997	20.94
6	A	3065	2921	34.80
7	A	1573	1499	28.83
8	A	1539	1466	0.10
9	A	1515	1444	9.67
10	A	1498	1427	4.07
11	A	1459	1390	44.45
12	A	1442	1374	0.78
13	A	1402	1336	0.00
14	A	1283	1223	15.60
15	A	1198	1142	3.66
16	A	1124	1071	11.07
17	A	1114	1061	18.69
18	A	1060	1010	0.00
19	A	1005	958	11.36
20	A	968	922	2.73
21	A	915	871	3.05
22	A	772	735	46.55
23	A	678	646	22.62
24	A	672	640	1.13
25	A	646	616	4.53
26	A	610	581	53.73
27	A	498	475	50.67
28	A	342	326	5.38
29	A	231	220	5.31
30	A	50	47	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-2.100	-0.043	0.000
H2	-2.487	0.469	-0.888
H3	-2.465	-1.072	-0.001
H4	-2.487	0.467	0.889
N5	0.196	1.040	-0.000
H6	-0.131	2.001	0.000
C7	-0.597	-0.089	-0.000
N8	0.155	-1.195	-0.000
C9	1.469	-0.751	0.000
H10	2.296	-1.450	0.000
C11	1.522	0.637	0.000
H12	2.342	1.343	-0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0962	1.0917	1.0962	2.5380	2.8380	1.5033	2.5317	3.6383	4.6155	3.6853	4.6532
H2	1.0962		1.7780	1.7779	2.8834	2.9481	2.1618	3.2463	4.2344	5.2300	4.1105	4.9880
H3	1.0917	1.7780		1.7780	3.3970	3.8589	2.1111	2.6228	3.9474	4.7764	4.3382	5.3798
H4	1.0962	1.7779	1.7780		2.8840	2.9491	2.1618	3.2458	4.2341	5.2296	4.1107	4.9884
N5	2.5380	2.8834	3.3970	2.8840		1.0145	1.3793	2.2357	2.1975	3.2578	1.3868	2.1680
H6	2.8380	2.9481	3.8589	2.9491	1.0145		2.1409	3.2087	3.1827	4.2187	2.1431	2.5591
C7	1.5033	2.1618	2.1111	2.1618	1.3793	2.1409		1.3377	2.1696	3.1975	2.2401	3.2694
N8	2.5317	3.2463	2.6228	3.2458	2.2357	3.2087	1.3377		1.3875	2.1566	2.2862	3.3506
C9	3.6383	4.2344	3.9474	4.2341	2.1975	3.1827	2.1696	1.3875		1.0831	1.3885	2.2682
H10	4.6155	5.2300	4.7764	5.2296	3.2578	4.2187	3.1975	2.1566	1.0831		2.2256	2.7930
C11	3.6853	4.1105	4.3382	4.1107	1.3868	2.1431	2.2401	2.2862	1.3885	2.2256		1.0819
H12	4.6532	4.9880	5.3798	4.9884	2.1680	2.5591	3.2694	3.3506	2.2682	2.7930	1.0819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.332	C1	C7	N8	125.932
H2	C1	H3	108.710	H2	C1	H4	108.379
H2	C1	C7	111.573	H3	C1	H4	108.708
H3	C1	C7	107.822	H4	C1	C7	111.574
N5	C7	N8	110.736	N5	C11	C9	104.709
N5	C11	H12	122.369	H6	N5	C7	126.172
H6	N5	C11	125.663	C7	N5	C11	108.165
C7	N8	C9	105.506	N8	C9	H10	121.103
N8	C9	C11	110.884	C9	C11	H12	132.922
H10	C9	C11	128.013

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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