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	hartrees
Energy at 0K	-265.459341
Energy at 298.15K	-265.467169
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3536	50.71
2	A	3312	3173	1.94
3	A	3279	3141	4.75
4	A	3189	3055	3.02
5	A	3125	2994	14.95
6	A	3061	2932	30.41
7	A	1624	1556	37.84
8	A	1547	1482	7.13
9	A	1504	1441	13.14
10	A	1459	1398	7.24
11	A	1440	1379	30.20
12	A	1425	1365	1.39
13	A	1385	1327	1.26
14	A	1287	1233	13.46
15	A	1205	1154	2.64
16	A	1142	1094	5.55
17	A	1108	1062	27.49
18	A	1047	1003	0.89
19	A	1005	963	7.11
20	A	967	927	1.60
21	A	923	885	2.55
22	A	869	833	9.52
23	A	738	707	55.23
24	A	695	665	3.46
25	A	686	658	0.85
26	A	646	619	13.40
27	A	558	534	64.02
28	A	347	333	5.34
29	A	256	245	5.97
30	A	82	78	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.103	-0.024	0.000
H2	2.495	0.487	0.888
H3	2.476	-1.050	-0.001
H4	2.495	0.489	-0.887
N5	-0.166	1.046	0.000
H6	0.159	1.999	-0.001
C7	0.619	-0.068	-0.000
N8	-0.120	-1.156	-0.000
C9	-1.423	-0.726	-0.000
H10	-2.250	-1.425	0.000
C11	-1.478	0.640	0.000
H12	-2.301	1.340	0.000

	C1	H2	H3	H4	N5	H6	C7	N8	C9	H10	C11	H12
C1		1.0968	1.0914	1.0968	2.5086	2.8058	1.4852	2.4949	3.5950	4.5728	3.6417	4.6107
H2	1.0968		1.7756	1.7744	2.8596	2.9205	2.1486	3.2134	4.1959	5.1917	4.0729	4.9511
H3	1.0914	1.7756		1.7757	3.3725	3.8295	2.1012	2.5989	3.9125	4.7412	4.2999	5.3420
H4	1.0968	1.7744	1.7757		2.8590	2.9189	2.1487	3.2141	4.1963	5.1923	4.0728	4.9508
N5	2.5086	2.8596	3.3725	2.8590		1.0064	1.3628	2.2025	2.1727	3.2325	1.3733	2.1556
H6	2.8058	2.9205	3.8295	2.9189	1.0064		2.1177	3.1670	3.1505	4.1859	2.1270	2.5466
C7	1.4852	2.1486	2.1012	2.1487	1.3628	2.1177		1.3147	2.1445	3.1729	2.2125	3.2417
N8	2.4949	3.2134	2.5989	3.2141	2.2025	3.1670	1.3147		1.3715	2.1465	2.2510	3.3146
C9	3.5950	4.1959	3.9125	4.1963	2.1727	3.1505	2.1445	1.3715		1.0828	1.3671	2.2452
H10	4.5728	5.1917	4.7412	5.1923	3.2325	4.1859	3.1729	2.1465	1.0828		2.2044	2.7653
C11	3.6417	4.0729	4.2999	4.0728	1.3733	2.1270	2.2125	2.2510	1.3671	2.2044		1.0810
H12	4.6107	4.9511	5.3420	4.9508	2.1556	2.5466	3.2417	3.3146	2.2452	2.7653	1.0810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	N5	123.427	C1	C7	N8	125.898
H2	C1	H3	108.477	H2	C1	H4	107.973
H2	C1	C7	111.757	H3	C1	H4	108.478
H3	C1	C7	108.298	H4	C1	C7	111.760
N5	C7	N8	110.675	N5	C11	C9	104.902
N5	C11	H12	122.427	H6	N5	C7	126.057
H6	N5	C11	126.013	C7	N5	C11	107.930
C7	N8	C9	105.927	N8	C9	H10	121.551
N8	C9	C11	110.566	C9	C11	H12	132.671
H10	C9	C11	127.884

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

using model chemistry: B1B95/aug-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	0.833
2	H	-0.109
3	H	-0.188
4	H	-0.110
5	N	-0.243
6	H	-0.190
7	C	-0.135
8	N	-0.476
9	C	0.576
10	H	-0.401
11	C	0.859
12	H	-0.417

	x	y	z	Total
	0.610	3.556	-0.001	3.608
CHELPG
AIM
ESP

	x	y	z
x	11.562	-0.021	0.000
y	-0.021	9.512	0.000
z	0.000	0.000	6.413

<r²>	138.522
(<r²>)^1/2	11.770

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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