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	hartrees
Energy at 0K	-285.316971
Energy at 298.15K	-285.325734
HF Energy	-284.741218
Nuclear repulsion energy	233.521801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3058	10.97
2	A	3092	2978	53.99
3	A	3076	2963	34.81
4	A	3045	2933	14.87
5	A	1634	1573	58.60
6	A	1550	1493	2.09
7	A	1533	1476	5.82
8	A	1527	1471	14.05
9	A	1464	1410	15.57
10	A	1355	1305	8.46
11	A	1342	1293	0.69
12	A	1219	1174	101.10
13	A	1076	1036	4.44
14	A	944	909	1.07
15	A	912	878	31.85
16	A	879	847	68.90
17	A	813	783	37.71
18	A	715	689	9.89
19	A	632	609	6.06
20	A	332	319	7.64
21	A	3175	3058	42.95
22	A	3143	3027	0.82
23	A	3142	3026	19.45
24	A	1520	1464	12.67
25	A	1250	1204	0.35
26	A	1179	1136	0.79
27	A	1122	1081	1.17
28	A	1099	1058	2.17
29	A	847	816	0.01
30	A	553	533	5.61
31	A	232	224	16.19
32	A	124	120	1.24
33	A	103	100	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.371	2.189	0.000
C2	0.533	-1.577	0.000
C3	-1.028	-1.328	0.000
N4	-1.200	0.193	0.000
O5	1.124	-0.178	0.000
C6	0.000	0.725	0.000
H7	0.897	-2.081	0.907
H8	0.897	-2.081	-0.907
H9	-1.520	-1.733	0.899
H10	-1.520	-1.733	-0.899
H11	0.974	2.426	0.893
H12	0.974	2.426	-0.893
H13	-0.547	2.795	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7704	3.7856	2.5404	2.4839	1.5106	4.3977	4.3977	4.4463	4.4463	1.1028	1.1028	1.0998
C2	3.7704		1.5806	2.4767	1.5198	2.3633	1.0999	1.0999	2.2460	2.2460	4.1252	4.1252	4.5039
C3	3.7856	1.5806		1.5305	2.4405	2.2963	2.2580	2.2580	1.1016	1.1016	4.3470	4.3470	4.1513
N4	2.5404	2.4767	1.5305		2.3530	1.3125	3.2237	3.2237	2.1493	2.1493	3.2414	3.2414	2.6830
O5	2.4839	1.5198	2.4405	2.3530		1.4416	2.1209	2.1209	3.1966	3.1966	2.7562	2.7562	3.4102
C6	1.5106	2.3633	2.2963	1.3125	1.4416		3.0829	3.0829	3.0267	3.0267	2.1534	2.1534	2.1412
H7	4.3977	1.0999	2.2580	3.2237	2.1209	3.0829		1.8140	2.4424	3.0374	4.5078	4.8537	5.1662
H8	4.3977	1.0999	2.2580	3.2237	2.1209	3.0829	1.8140		3.0374	2.4424	4.8537	4.5078	5.1662
H9	4.4463	2.2460	1.1016	2.1493	3.1966	3.0267	2.4424	3.0374		1.7975	4.8492	5.1696	4.7181
H10	4.4463	2.2460	1.1016	2.1493	3.1966	3.0267	3.0374	2.4424	1.7975		5.1696	4.8492	4.7181
H11	1.1028	4.1252	4.3470	3.2414	2.7562	2.1534	4.5078	4.8537	4.8492	5.1696		1.7853	1.8017
H12	1.1028	4.1252	4.3470	3.2414	2.7562	2.1534	4.8537	4.5078	5.1696	4.8492	1.7853		1.8017
H13	1.0998	4.5039	4.1513	2.6830	3.4102	2.1412	5.1662	5.1662	4.7181	4.7181	1.8017	1.8017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	128.139	C1	C6	O5	114.555
C2	C3	N4	105.505	C2	C3	H9	112.504
C2	C3	H10	112.504	C2	O5	C6	105.860
C3	C2	O5	103.830	C3	C2	H7	113.574
C3	C2	H8	113.574	C3	N4	C6	107.499
N4	C3	H9	108.384	N4	C3	H10	108.384
N4	C6	O5	117.306	O5	C2	H7	107.029
O5	C2	H8	107.029	C6	C1	H11	109.994
C6	C1	H12	109.994	C6	C1	H13	109.207
H7	C2	H8	111.101	H9	C3	H10	109.342
H11	C1	H12	108.087	H11	C1	H13	109.772
H12	C1	H13	109.772

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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