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	hartrees
Energy at 0K	-286.715850
Energy at 298.15K	-286.724760
HF Energy	-286.715850
Nuclear repulsion energy	241.155582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3049	4.63
2	A'	3058	2958	53.64
3	A'	3045	2946	10.65
4	A'	3040	2942	37.98
5	A'	1731	1675	154.59
6	A'	1530	1480	2.66
7	A'	1508	1459	0.27
8	A'	1478	1430	12.03
9	A'	1419	1373	29.17
10	A'	1378	1333	15.36
11	A'	1336	1292	7.79
12	A'	1245	1205	111.60
13	A'	1080	1045	1.64
14	A'	998	965	93.62
15	A'	977	945	1.11
16	A'	944	913	25.48
17	A'	905	876	24.78
18	A'	756	731	5.49
19	A'	659	638	1.45
20	A'	352	341	6.70
21	A"	3101	3000	36.40
22	A"	3095	2995	7.48
23	A"	3063	2964	6.10
24	A"	1478	1430	8.16
25	A"	1253	1212	0.12
26	A"	1217	1177	2.80
27	A"	1123	1086	0.06
28	A"	1067	1032	2.56
29	A"	833	806	0.25
30	A"	606	586	4.79
31	A"	239	231	10.88
32	A"	133	128	0.57
33	A"	63	61	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	2.131	0.000
C2	0.543	-1.506	0.000
C3	-0.988	-1.291	0.000
N4	-1.159	0.169	0.000
O5	1.077	-0.159	0.000
C6	0.000	0.682	0.000
H7	0.912	-2.018	0.887
H8	0.912	-2.018	-0.887
H9	-1.470	-1.721	0.879
H10	-1.470	-1.721	-0.879
H11	0.929	2.380	0.879
H12	0.929	2.380	-0.879
H13	-0.581	2.716	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6428	3.6682	2.4650	2.4082	1.4869	4.2824	4.2824	4.3429	4.3429	1.0907	1.0907	1.0855
C2	3.6428		1.5456	2.3875	1.4486	2.2541	1.0892	1.0892	2.2070	2.2070	4.0025	4.0025	4.3692
C3	3.6682	1.5456		1.4700	2.3548	2.2065	2.2194	2.2194	1.0910	1.0910	4.2334	4.2334	4.0281
N4	2.4650	2.3875	1.4700		2.2600	1.2673	3.1400	3.1400	2.1073	2.1073	3.1653	3.1653	2.6122
O5	2.4082	1.4486	2.3548	2.2600		1.3668	2.0665	2.0665	3.1144	3.1144	2.6912	2.6912	3.3196
C6	1.4869	2.2541	2.2065	1.2673	1.3668		2.9850	2.9850	2.9508	2.9508	2.1257	2.1257	2.1158
H7	4.2824	1.0892	2.2194	3.1400	2.0665	2.9850		1.7746	2.4005	2.9805	4.3982	4.7397	5.0432
H8	4.2824	1.0892	2.2194	3.1400	2.0665	2.9850	1.7746		2.9805	2.4005	4.7397	4.3982	5.0432
H9	4.3429	2.2070	1.0910	2.1073	3.1144	2.9508	2.4005	2.9805		1.7585	4.7507	5.0657	4.6100
H10	4.3429	2.2070	1.0910	2.1073	3.1144	2.9508	2.9805	2.4005	1.7585		5.0657	4.7507	4.6100
H11	1.0907	4.0025	4.2334	3.1653	2.6912	2.1257	4.3982	4.7397	4.7507	5.0657		1.7583	1.7792
H12	1.0907	4.0025	4.2334	3.1653	2.6912	2.1257	4.7397	4.3982	5.0657	4.7507	1.7583		1.7792
H13	1.0855	4.3692	4.0281	2.6122	3.3196	2.1158	5.0432	5.0432	4.6100	4.6100	1.7792	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.829	C1	C6	O5	115.039
C2	C3	N4	104.666	C2	C3	H9	112.516
C2	C3	H10	112.516	C2	O5	C6	106.341
C3	C2	O5	103.663	C3	C2	H7	113.644
C3	C2	H8	113.644	C3	N4	C6	107.198
N4	C3	H9	109.864	N4	C3	H10	109.864
N4	C6	O5	118.131	O5	C2	H7	108.198
O5	C2	H8	108.198	C6	C1	H11	110.165
C6	C1	H12	110.165	C6	C1	H13	109.683
H7	C2	H8	109.109	H9	C3	H10	107.403
H11	C1	H12	107.431	H11	C1	H13	109.683
H12	C1	H13	109.683

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

using model chemistry: B3LYP/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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All results from a given calculation for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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