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	hartrees
Energy at 0K	-285.301245
Energy at 298.15K	-285.310151
HF Energy	-284.700196
Nuclear repulsion energy	235.479081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3056	6.30
2	A	3118	2983	30.26
3	A	3105	2970	25.88
4	A	3082	2949	8.60
5	A	1678	1606	56.42
6	A	1589	1521	0.49
7	A	1573	1505	0.61
8	A	1560	1493	13.14
9	A	1488	1423	11.89
10	A	1380	1320	10.23
11	A	1355	1297	0.72
12	A	1256	1202	97.20
13	A	1097	1049	4.03
14	A	958	916	1.30
15	A	924	884	27.04
16	A	894	856	70.45
17	A	847	810	25.80
18	A	734	702	8.58
19	A	650	622	4.50
20	A	349	334	7.25
21	A	3187	3049	35.91
22	A	3160	3024	8.84
23	A	3156	3019	3.60
24	A	1550	1483	9.97
25	A	1280	1224	0.24
26	A	1198	1146	0.56
27	A	1137	1088	0.87
28	A	1112	1064	2.04
29	A	863	826	0.22
30	A	575	550	6.75
31	A	241	231	14.85
32	A	139	133	1.28
33	A	100	96	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	2.167	0.000
C2	0.534	-1.560	0.000
C3	-1.012	-1.320	0.000
N4	-1.191	0.191	0.000
O5	1.122	-0.168	0.000
C6	0.000	0.714	0.000
H7	0.899	-2.066	0.899
H8	0.899	-2.066	-0.899
H9	-1.500	-1.730	0.891
H10	-1.500	-1.730	-0.891
H11	0.948	2.414	0.888
H12	0.948	2.414	-0.888
H13	-0.571	2.756	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7311	3.7440	2.5072	2.4585	1.4948	4.3616	4.3616	4.4058	4.4058	1.0976	1.0976	1.0946
C2	3.7311		1.5640	2.4572	1.5108	2.3356	1.0943	1.0943	2.2271	2.2271	4.0930	4.0930	4.4546
C3	3.7440	1.5640		1.5211	2.4245	2.2717	2.2399	2.2399	1.0959	1.0959	4.3095	4.3095	4.0995
N4	2.5072	2.4572	1.5211		2.3401	1.3009	3.2045	3.2045	2.1399	2.1399	3.2104	3.2104	2.6391
O5	2.4585	1.5108	2.4245	2.3401		1.4269	2.1116	2.1116	3.1793	3.1793	2.7362	2.7362	3.3782
C6	1.4948	2.3356	2.2717	1.3009	1.4269		3.0569	3.0569	3.0031	3.0031	2.1394	2.1394	2.1200
H7	4.3616	1.0943	2.2399	3.2045	2.1116	3.0569		1.7972	2.4230	3.0124	4.4803	4.8234	5.1203
H8	4.3616	1.0943	2.2399	3.2045	2.1116	3.0569	1.7972		3.0124	2.4230	4.8234	4.4803	5.1203
H9	4.4058	2.2271	1.0959	2.1399	3.1793	3.0031	2.4230	3.0124		1.7825	4.8132	5.1315	4.6671
H10	4.4058	2.2271	1.0959	2.1399	3.1793	3.0031	3.0124	2.4230	1.7825		5.1315	4.8132	4.6671
H11	1.0976	4.0930	4.3095	3.2104	2.7362	2.1394	4.4803	4.8234	4.8132	5.1315		1.7762	1.7918
H12	1.0976	4.0930	4.3095	3.2104	2.7362	2.1394	4.8234	4.4803	5.1315	4.8132	1.7762		1.7918
H13	1.0946	4.4546	4.0995	2.6391	3.3782	2.1200	5.1203	5.1203	4.6671	4.6671	1.7918	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.347	C1	C6	O5	114.566
C2	C3	N4	105.583	C2	C3	H9	112.512
C2	C3	H10	112.512	C2	O5	C6	105.285
C3	C2	O5	104.078	C3	C2	H7	113.654
C3	C2	H8	113.654	C3	N4	C6	106.967
N4	C3	H9	108.618	N4	C3	H10	108.618
N4	C6	O5	118.088	O5	C2	H7	107.218
O5	C2	H8	107.218	C6	C1	H11	110.290
C6	C1	H12	110.290	C6	C1	H13	108.931
H7	C2	H8	110.410	H9	C3	H10	108.830
H11	C1	H12	108.020	H11	C1	H13	109.648
H12	C1	H13	109.648

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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