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	hartrees
Energy at 0K	-284.888650
Energy at 298.15K	-284.897634
HF Energy	-284.888650
Nuclear repulsion energy	237.946551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3063	1.17
2	A'	3106	2942	2.47
3	A'	3092	2928	20.58
4	A'	3083	2920	17.86
5	A'	1750	1657	104.92
6	A'	1576	1493	1.18
7	A'	1546	1464	5.44
8	A'	1540	1459	9.38
9	A'	1465	1387	22.41
10	A'	1381	1309	14.76
11	A'	1333	1263	1.29
12	A'	1256	1189	111.50
13	A'	1102	1044	1.36
14	A'	1005	952	55.20
15	A'	941	891	2.39
16	A'	923	874	37.33
17	A'	889	842	14.18
18	A'	754	714	11.34
19	A'	660	625	4.01
20	A'	331	314	6.03
21	A"	3162	2995	2.43
22	A"	3151	2984	20.20
23	A"	3124	2959	0.67
24	A"	1550	1468	12.24
25	A"	1279	1211	0.14
26	A"	1211	1147	0.49
27	A"	1124	1065	5.03
28	A"	1101	1043	2.08
29	A"	830	786	0.11
30	A"	580	549	6.48
31	A"	239	226	11.71
32	A"	187	177	4.37
33	A"	96	91	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.373	2.145	0.000
C2	0.526	-1.542	0.000
C3	-1.022	-1.300	0.000
N4	-1.171	0.201	0.000
O5	1.098	-0.175	0.000
C6	0.000	0.702	0.000
H7	0.872	-2.057	0.896
H8	0.872	-2.057	-0.896
H9	-1.506	-1.704	0.890
H10	-1.506	-1.704	-0.890
H11	0.976	2.368	0.885
H12	0.976	2.368	-0.885
H13	-0.533	2.749	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6903	3.7165	2.4826	2.4303	1.4906	4.3257	4.3257	4.3749	4.3749	1.0937	1.0937	1.0889
C2	3.6903		1.5666	2.4328	1.4822	2.3048	1.0900	1.0900	2.2246	2.2246	4.0343	4.0343	4.4198
C3	3.7165	1.5666		1.5083	2.3997	2.2474	2.2278	2.2278	1.0911	1.0911	4.2696	4.2696	4.0781
N4	2.4826	2.4328	1.5083		2.2998	1.2737	3.1745	3.1745	2.1293	2.1293	3.1765	3.1765	2.6265
O5	2.4303	1.4822	2.3997	2.2998		1.4048	2.0972	2.0972	3.1484	3.1484	2.6951	2.6951	3.3477
C6	1.4906	2.3048	2.2474	1.2737	1.4048		3.0292	3.0292	2.9748	2.9748	2.1242	2.1242	2.1153
H7	4.3257	1.0900	2.2278	3.1745	2.0972	3.0292		1.7922	2.4043	2.9953	4.4268	4.7715	5.0870
H8	4.3257	1.0900	2.2278	3.1745	2.0972	3.0292	1.7922		2.9953	2.4043	4.7715	4.4268	5.0870
H9	4.3749	2.2246	1.0911	2.1293	3.1484	2.9748	2.4043	2.9953		1.7804	4.7693	5.0888	4.6441
H10	4.3749	2.2246	1.0911	2.1293	3.1484	2.9748	2.9953	2.4043	1.7804		5.0888	4.7693	4.6441
H11	1.0937	4.0343	4.2696	3.1765	2.6951	2.1242	4.4268	4.7715	4.7693	5.0888		1.7693	1.7905
H12	1.0937	4.0343	4.2696	3.1765	2.6951	2.1242	4.7715	4.4268	5.0888	4.7693	1.7693		1.7905
H13	1.0889	4.4198	4.0781	2.6265	3.3477	2.1153	5.0870	5.0870	4.6441	4.6441	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.642	C1	C6	O5	114.116
C2	C3	N4	104.577	C2	C3	H9	112.421
C2	C3	H10	112.421	C2	O5	C6	105.914
C3	C2	O5	103.797	C3	C2	H7	112.746
C3	C2	H8	112.746	C3	N4	C6	107.471
N4	C3	H9	108.944	N4	C3	H10	108.944
N4	C6	O5	118.241	O5	C2	H7	108.280
O5	C2	H8	108.280	C6	C1	H11	109.605
C6	C1	H12	109.605	C6	C1	H13	109.187
H7	C2	H8	110.591	H9	C3	H10	109.343
H11	C1	H12	107.962	H11	C1	H13	110.233
H12	C1	H13	110.233

All results from a given calculation for C₄H₇NO (Oxazole, 4,5-dihydro-2-methyl-)

using model chemistry: M06-2X/3-21G*

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	-0.613
2	C	-0.190
3	C	-0.320
4	N	-0.487
5	O	-0.519
6	C	0.509
7	H	0.223
8	H	0.223
9	H	0.232
10	H	0.232
11	H	0.236
12	H	0.236
13	H	0.238

	x	y	z	Total
	0.630	-1.133	0.000	1.296
CHELPG
AIM
ESP

	x	y	z
x	6.729	0.694	0.000
y	0.694	8.248	0.000
z	0.000	0.000	4.930

<r²>	151.557
(<r²>)^1/2	12.311

All results from a given calculation for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₄H₇NO (Oxazole, 4,5-dihydro-2-methyl-)