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	hartrees
Energy at 0K	-265.598258
Energy at 298.15K	-265.606016
Nuclear repulsion energy	224.854580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3530	30.95
2	A	3266	3156	7.18
3	A	3237	3128	8.52
4	A	3140	3034	6.74
5	A	3068	2965	27.51
6	A	3026	2924	39.10
7	A	1602	1548	40.64
8	A	1525	1474	1.34
9	A	1504	1453	4.34
10	A	1503	1452	8.71
11	A	1445	1396	41.82
12	A	1429	1381	0.26
13	A	1392	1346	1.09
14	A	1279	1235	15.66
15	A	1181	1141	5.61
16	A	1137	1099	2.67
17	A	1104	1067	26.36
18	A	1071	1035	1.16
19	A	1012	978	11.06
20	A	971	938	2.79
21	A	933	901	2.90
22	A	848	819	12.53
23	A	718	694	38.89
24	A	691	667	15.16
25	A	679	656	1.12
26	A	646	624	14.28
27	A	520	503	78.01
28	A	347	335	5.12
29	A	251	242	6.14
30	A	87	84	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-2.112	-0.023	0.000
H2	-2.508	0.490	-0.883
H3	-2.491	-1.044	-0.002
H4	-2.509	0.486	0.885
N5	0.169	1.051	0.000
H6	-0.149	2.007	-0.000
C7	-0.620	-0.069	0.000
N8	0.119	-1.158	-0.000
C9	1.427	-0.729	0.000
H10	2.247	-1.432	0.000
C11	1.486	0.638	-0.000
H12	2.308	1.336	0.001

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0951	1.0891	1.0951	2.5217	2.8242	1.4931	2.5032	3.6095	4.5818	3.6589	4.6248
H2	1.0951		1.7690	1.7677	2.8744	2.9405	2.1583	3.2244	4.2138	5.2049	4.0936	4.9694
H3	1.0891	1.7690		1.7690	3.3862	3.8464	2.1096	2.6121	3.9310	4.7541	4.3183	5.3569
H4	1.0951	1.7677	1.7690		2.8761	2.9435	2.1584	3.2233	4.2132	5.2040	4.0947	4.9705
N5	2.5217	2.8744	3.3862	2.8761		1.0073	1.3707	2.2100	2.1801	3.2383	1.3808	2.1581
H6	2.8242	2.9405	3.8464	2.9435	1.0073		2.1294	3.1764	3.1577	4.1917	2.1330	2.5472
C7	1.4931	2.1583	2.1096	2.1584	1.3707	2.1294		1.3155	2.1510	3.1746	2.2219	3.2480
N8	2.5032	3.2244	2.6121	3.2233	2.2100	3.1764	1.3155		1.3773	2.1462	2.2573	3.3187
C9	3.6095	4.2138	3.9310	4.2132	2.1801	3.1577	2.1510	1.3773		1.0801	1.3680	2.2449
H10	4.5818	5.2049	4.7541	5.2040	3.2383	4.1917	3.1746	2.1462	1.0801		2.2053	2.7688
C11	3.6589	4.0936	4.3183	4.0947	1.3808	2.1330	2.2219	2.2573	1.3680	2.2053		1.0784
H12	4.6248	4.9694	5.3569	4.9705	2.1581	2.5472	3.2480	3.3187	2.2449	2.7688	1.0784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.356	C1	C7	N8	125.949
H2	C1	H3	108.176	H2	C1	H4	107.626
H2	C1	C7	112.086	H3	C1	H4	108.171
H3	C1	C7	108.553	H4	C1	C7	112.090
N5	C7	N8	110.695	N5	C11	C9	104.960
N5	C11	H12	122.218	H6	N5	C7	126.452
H6	N5	C11	125.835	C7	N5	C11	107.713
C7	N8	C9	106.009	N8	C9	H10	121.231
N8	C9	C11	110.623	C9	C11	H12	132.822
H10	C9	C11	128.145

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

using model chemistry: B3LYP/6-311G*

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	-0.695	-0.477
2	H	0.219	0.115
3	H	0.247	0.154
4	H	0.219	0.115
5	N	-0.533	-0.265
6	H	0.344	0.316
7	C	0.372	0.546
8	N	-0.312	-0.564
9	C	-0.183	0.099
10	H	0.191	0.119
11	C	-0.076	-0.382
12	H	0.207	0.224

	x	y	z	Total
	-0.484	3.599	0.001	3.631
CHELPG
AIM
ESP	-0.453	3.584	0.002	3.612

	x	y	z
x	10.320	-0.088	-0.002
y	-0.088	8.300	0.000
z	-0.002	0.000	4.746

<r²>	139.297
(<r²>)^1/2	11.802

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

using model chemistry: B3LYP/6-311G*

States and conformations

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