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	hartrees
Energy at 0K	-51.841504
Energy at 298.15K	-51.850257
HF Energy	-51.251580
Nuclear repulsion energy	126.542030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3056	10.98
2	A	3040	2967	49.80
3	A	3025	2953	35.55
4	A	2997	2925	16.27
5	A	1616	1577	55.88
6	A	1539	1502	1.22
7	A	1522	1485	5.77
8	A	1516	1479	11.66
9	A	1461	1426	12.79
10	A	1363	1330	7.34
11	A	1351	1319	1.23
12	A	1222	1193	97.32
13	A	1074	1049	6.14
14	A	949	927	2.35
15	A	913	891	30.99
16	A	883	862	74.62
17	A	814	794	37.00
18	A	714	697	8.61
19	A	627	612	5.42
20	A	333	325	7.36
21	A	3126	3051	48.58
22	A	3096	3022	15.34
23	A	3093	3018	5.73
24	A	1498	1462	11.72
25	A	1231	1202	0.39
26	A	1171	1142	1.13
27	A	1119	1092	0.03
28	A	1086	1060	0.98
29	A	829	809	0.25
30	A	546	533	4.45
31	A	237	231	15.76
32	A	135	131	1.23
33	A	59	58	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	2.189	0.000
C2	0.501	-1.584	0.000
C3	-1.057	-1.313	0.000
N4	-1.214	0.213	0.000
O5	1.116	-0.193	0.000
C6	0.000	0.724	0.000
H7	0.859	-2.092	0.905
H8	0.859	-2.092	-0.905
H9	-1.553	-1.712	0.898
H10	-1.553	-1.712	-0.898
H11	0.988	2.421	0.891
H12	0.988	2.421	-0.891
H13	-0.529	2.797	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7748	3.7878	2.5420	2.4921	1.5144	4.4017	4.4017	4.4475	4.4475	1.1010	1.1010	1.0976
C2	3.7748		1.5815	2.4832	1.5207	2.3620	1.0984	1.0984	2.2446	2.2446	4.1319	4.1319	4.5001
C3	3.7878	1.5815		1.5340	2.4452	2.2958	2.2582	2.2582	1.1000	1.1000	4.3503	4.3503	4.1440
N4	2.5420	2.4832	1.5340		2.3649	1.3172	3.2293	3.2293	2.1508	2.1508	3.2433	3.2433	2.6733
O5	2.4921	1.5207	2.4452	2.3649		1.4450	2.1194	2.1194	3.1993	3.1993	2.7652	2.7652	3.4129
C6	1.5144	2.3620	2.2958	1.3172	1.4450		3.0808	3.0808	3.0255	3.0255	2.1563	2.1563	2.1389
H7	4.4017	1.0984	2.2582	3.2293	2.1194	3.0808		1.8107	2.4416	3.0351	4.5152	4.8596	5.1624
H8	4.4017	1.0984	2.2582	3.2293	2.1194	3.0808	1.8107		3.0351	2.4416	4.8596	4.5152	5.1624
H9	4.4475	2.2446	1.1000	2.1508	3.1993	3.0255	2.4416	3.0351		1.7951	4.8518	5.1711	4.7101
H10	4.4475	2.2446	1.1000	2.1508	3.1993	3.0255	3.0351	2.4416	1.7951		5.1711	4.8518	4.7101
H11	1.1010	4.1319	4.3503	3.2433	2.7652	2.1563	4.5152	4.8596	4.8518	5.1711		1.7829	1.7993
H12	1.1010	4.1319	4.3503	3.2433	2.7652	2.1563	4.8596	4.5152	5.1711	4.8518	1.7829		1.7993
H13	1.0976	4.5001	4.1440	2.6733	3.4129	2.1389	5.1624	5.1624	4.7101	4.7101	1.7993	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.586	C1	C6	O5	114.706
C2	C3	N4	105.693	C2	C3	H9	112.429
C2	C3	H10	112.429	C2	O5	C6	105.556
C3	C2	O5	104.024	C3	C2	H7	113.620
C3	C2	H8	113.620	C3	N4	C6	107.020
N4	C3	H9	108.354	N4	C3	H10	108.354
N4	C6	O5	117.708	O5	C2	H7	106.927
O5	C2	H8	106.927	C6	C1	H11	110.060
C6	C1	H12	110.060	C6	C1	H13	108.896
H7	C2	H8	111.017	H9	C3	H10	109.370
H11	C1	H12	108.127	H11	C1	H13	109.845
H12	C1	H13	109.845

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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