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	hartrees
Energy at 0K	-285.753807
Energy at 298.15K	-285.762734
HF Energy	-284.849452
Nuclear repulsion energy	241.161214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3036	4.31
2	A'	3131	2938	40.92
3	A'	3121	2928	9.17
4	A'	3119	2927	29.49
5	A'	1834	1721	121.14
6	A'	1593	1495	1.39
7	A'	1568	1471	0.09
8	A'	1543	1447	7.57
9	A'	1482	1390	48.28
10	A'	1428	1340	15.78
11	A'	1390	1304	12.09
12	A'	1310	1229	104.96
13	A'	1131	1061	4.49
14	A'	1084	1017	78.94
15	A'	1025	962	0.48
16	A'	987	926	24.87
17	A'	944	886	20.70
18	A'	778	730	6.29
19	A'	679	637	3.79
20	A'	355	333	6.10
21	A"	3191	2994	6.79
22	A"	3183	2987	41.66
23	A"	3157	2962	3.76
24	A"	1534	1439	9.23
25	A"	1286	1207	0.11
26	A"	1254	1177	1.79
27	A"	1155	1084	0.00
28	A"	1100	1032	3.10
29	A"	861	808	0.67
30	A"	602	565	6.78
31	A"	245	230	10.88
32	A"	150	141	0.99
33	A"	24	23	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	2.125	0.000
C2	0.545	-1.498	0.000
C3	-0.992	-1.284	0.000
N4	-1.167	0.173	0.000
O5	1.077	-0.162	0.000
C6	0.000	0.675	0.000
H7	0.910	-2.019	0.890
H8	0.910	-2.019	-0.890
H9	-1.476	-1.714	0.882
H10	-1.476	-1.714	-0.882
H11	0.941	2.366	0.884
H12	0.941	2.366	-0.884
H13	-0.574	2.712	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6284	3.6606	2.4675	2.4019	1.4902	4.2755	4.2755	4.3386	4.3386	1.0939	1.0939	1.0897
C2	3.6284		1.5515	2.3923	1.4382	2.2399	1.0936	1.0936	2.2156	2.2156	3.9839	3.9839	4.3566
C3	3.6606	1.5515		1.4675	2.3536	2.1952	2.2250	2.2250	1.0947	1.0947	4.2236	4.2236	4.0177
N4	2.4675	2.3923	1.4675		2.2692	1.2700	3.1482	3.1482	2.1062	2.1062	3.1675	3.1675	2.6071
O5	2.4019	1.4382	2.3536	2.2692		1.3642	2.0652	2.0652	3.1156	3.1156	2.6819	2.6819	3.3153
C6	1.4902	2.2399	2.1952	1.2700	1.3642		2.9788	2.9788	2.9432	2.9432	2.1279	2.1279	2.1171
H7	4.2755	1.0936	2.2250	3.1482	2.0652	2.9788		1.7792	2.4061	2.9882	4.3849	4.7299	5.0375
H8	4.2755	1.0936	2.2250	3.1482	2.0652	2.9788	1.7792		2.9882	2.4061	4.7299	4.3849	5.0375
H9	4.3386	2.2156	1.0947	2.1062	3.1156	2.9432	2.4061	2.9882		1.7649	4.7423	5.0606	4.6024
H10	4.3386	2.2156	1.0947	2.1062	3.1156	2.9432	2.9882	2.4061	1.7649		5.0606	4.7423	4.6024
H11	1.0939	3.9839	4.2236	3.1675	2.6819	2.1279	4.3849	4.7299	4.7423	5.0606		1.7675	1.7881
H12	1.0939	3.9839	4.2236	3.1675	2.6819	2.1279	4.7299	4.3849	5.0606	4.7423	1.7675		1.7881
H13	1.0897	4.3566	4.0177	2.6071	3.3153	2.1171	5.0375	5.0375	4.6024	4.6024	1.7881	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.561	C1	C6	O5	114.524
C2	C3	N4	104.792	C2	C3	H9	112.572
C2	C3	H10	112.572	C2	O5	C6	106.100
C3	C2	O5	103.797	C3	C2	H7	113.395
C3	C2	H8	113.395	C3	N4	C6	106.397
N4	C3	H9	109.718	N4	C3	H10	109.718
N4	C6	O5	118.915	O5	C2	H7	108.547
O5	C2	H8	108.547	C6	C1	H11	109.920
C6	C1	H12	109.920	C6	C1	H13	109.314
H7	C2	H8	108.865	H9	C3	H10	107.444
H11	C1	H12	107.778	H11	C1	H13	109.946
H12	C1	H13	109.946

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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