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	hartrees
Energy at 0K	-284.889908
Energy at 298.15K	-284.899147
Nuclear repulsion energy	242.806585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	3011	10.13
2	A	3223	2935	73.11
3	A	3197	2911	55.07
4	A	3190	2905	14.76
5	A	1909	1739	232.68
6	A	1646	1499	2.85
7	A	1619	1474	0.31
8	A	1574	1433	8.85
9	A	1539	1401	58.11
10	A	1495	1361	7.69
11	A	1460	1329	22.27
12	A	1356	1235	120.83
13	A	1183	1077	4.01
14	A	1134	1032	111.10
15	A	1073	977	3.79
16	A	1027	935	29.98
17	A	991	902	21.63
18	A	823	750	6.48
19	A	701	638	2.99
20	A	374	341	7.18
21	A	3273	2980	54.88
22	A	3254	2964	14.31
23	A	3228	2940	12.88
24	A	1576	1435	7.36
25	A	1345	1225	0.05
26	A	1316	1198	4.87
27	A	1215	1106	0.18
28	A	1151	1048	2.92
29	A	894	814	1.13
30	A	661	602	8.39
31	A	260	236	11.40
32	A	160	146	0.77
33	A	59	54	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.335	2.124	0.000
C2	0.545	-1.492	0.000
C3	-0.983	-1.284	0.000
N4	-1.148	0.167	0.000
O5	1.060	-0.161	0.000
C6	0.000	0.672	0.000
H7	0.913	-2.003	0.886
H8	0.913	-2.003	-0.886
H9	-1.461	-1.714	0.879
H10	-1.461	-1.714	-0.879
H11	0.930	2.363	0.881
H12	0.930	2.363	-0.881
H13	-0.579	2.709	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6229	3.6543	2.4560	2.3980	1.4907	4.2606	4.2606	4.3277	4.3277	1.0896	1.0896	1.0846
C2	3.6229		1.5422	2.3703	1.4274	2.2317	1.0871	1.0871	2.2014	2.2014	3.9739	3.9739	4.3492
C3	3.6543	1.5422		1.4599	2.3313	2.1890	2.2134	2.2134	1.0891	1.0891	4.2119	4.2119	4.0135
N4	2.4560	2.3703	1.4599		2.2323	1.2545	3.1210	3.1210	2.0991	2.0991	3.1497	3.1497	2.6055
O5	2.3980	1.4274	2.3313	2.2323		1.3480	2.0489	2.0489	3.0886	3.0886	2.6771	2.6771	3.3052
C6	1.4907	2.2317	2.1890	1.2545	1.3480		2.9618	2.9618	2.9324	2.9324	2.1219	2.1219	2.1180
H7	4.2606	1.0871	2.2134	3.1210	2.0489	2.9618		1.7726	2.3921	2.9731	4.3661	4.7102	5.0212
H8	4.2606	1.0871	2.2134	3.1210	2.0489	2.9618	1.7726		2.9731	2.3921	4.7102	4.3661	5.0212
H9	4.3277	2.2014	1.0891	2.0991	3.0886	2.9324	2.3921	2.9731		1.7583	4.7266	5.0436	4.5948
H10	4.3277	2.2014	1.0891	2.0991	3.0886	2.9324	2.9731	2.3921	1.7583		5.0436	4.7266	4.5948
H11	1.0896	3.9739	4.2119	3.1497	2.6771	2.1219	4.3661	4.7102	4.7266	5.0436		1.7616	1.7809
H12	1.0896	3.9739	4.2119	3.1497	2.6771	2.1219	4.7102	4.3661	5.0436	4.7266	1.7616		1.7809
H13	1.0846	4.3492	4.0135	2.6055	3.3052	2.1180	5.0212	5.0212	4.5948	4.5948	1.7809	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.720	C1	C6	O5	115.194
C2	C3	N4	104.255	C2	C3	H9	112.431
C2	C3	H10	112.431	C2	O5	C6	107.008
C3	C2	O5	103.390	C3	C2	H7	113.539
C3	C2	H8	113.539	C3	N4	C6	107.261
N4	C3	H9	110.026	N4	C3	H10	110.026
N4	C6	O5	118.086	O5	C2	H7	108.382
O5	C2	H8	108.382	C6	C1	H11	109.657
C6	C1	H12	109.657	C6	C1	H13	109.650
H7	C2	H8	109.238	H9	C3	H10	107.657
H11	C1	H12	107.870	H11	C1	H13	109.991
H12	C1	H13	109.991

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

using model chemistry: HF/aug-cc-pVDZ

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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Number	Element	Mulliken
1	C	0.554
2	C	1.004
3	C	0.555
4	N	-0.686
5	O	-0.990
6	C	0.352
7	H	-0.204
8	H	-0.204
9	H	-0.190
10	H	-0.190
11	H	0.022
12	H	0.022
13	H	-0.045

	x	y	z	Total
	1.098	-0.876	0.000	1.405
CHELPG
AIM
ESP

<r²>	147.347
(<r²>)^1/2	12.139

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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