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	hartrees
Energy at 0K	-283.883416
Energy at 298.15K	-283.892310
HF Energy	-283.247274
Nuclear repulsion energy	235.599563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3049	5.54
2	A	3132	3036	38.12
3	A	3109	3014	0.34
4	A	3106	3011	8.12
5	A	3079	2984	25.42
6	A	3068	2974	28.27
7	A	3050	2956	7.22
8	A	1695	1643	66.32
9	A	1591	1542	0.10
10	A	1567	1518	2.07
11	A	1559	1511	11.10
12	A	1558	1510	8.27
13	A	1471	1426	11.23
14	A	1368	1326	7.46
15	A	1333	1292	1.77
16	A	1281	1241	0.25
17	A	1236	1198	97.27
18	A	1208	1171	0.40
19	A	1128	1093	2.73
20	A	1099	1065	0.88
21	A	1089	1056	6.06
22	A	960	930	44.29
23	A	908	880	2.15
24	A	885	858	40.61
25	A	847	821	13.33
26	A	843	817	0.34
27	A	740	717	11.69
28	A	639	619	4.52
29	A	562	544	6.19
30	A	328	318	5.14
31	A	235	228	12.62
32	A	139	135	1.39
33	A	121	117	0.24

Atom	x (Å)	y (Å)	z (Å)
H1	-1.896	-1.216	0.902
H2	-1.898	-1.217	-0.899
C3	-1.446	-0.787	0.001
H4	-1.951	1.202	0.895
H5	-1.950	1.201	-0.897
C6	-1.470	0.792	-0.000
N7	0.003	1.203	0.000
O8	0.017	-1.130	-0.001
C9	0.697	0.122	-0.000
H10	2.524	-0.554	0.891
H11	2.632	1.004	0.000
H12	2.524	-0.553	-0.890
C13	2.196	-0.001	0.000

	H1	H2	C3	H4	H5	C6	N7	O8	C9	H10	H11	H12	C13
H1		1.8011	1.0951	2.4183	3.0129	2.2420	3.2048	2.1169	3.0539	4.4691	5.1230	4.8153	4.3632
H2	1.8011		1.0951	3.0119	2.4185	2.2421	3.2063	2.1169	3.0553	4.8161	5.1249	4.4714	4.3649
C3	1.0951	1.0951		2.2382	2.2383	1.5789	2.4615	1.5021	2.3272	4.0745	4.4538	4.0749	3.7259
H4	2.4183	3.0119	2.2382		1.7912	1.0957	2.1486	3.1797	2.9957	4.8064	4.6736	5.1272	4.4094
H5	3.0129	2.4185	2.2383	1.7912		1.0957	2.1485	3.1783	2.9948	5.1265	4.6729	4.8049	4.4085
C6	2.2420	2.2421	1.5789	1.0957	1.0957		1.5290	2.4297	2.2674	4.3071	4.1075	4.3069	3.7506
N7	3.2048	3.2063	2.4615	2.1486	2.1485	1.5290		2.3333	1.2844	3.1990	2.6370	3.1990	2.5019
O8	2.1169	2.1169	1.5021	3.1797	3.1783	2.4297	2.3333		1.4250	2.7224	3.3755	2.7220	2.4549
C9	3.0539	3.0553	2.3272	2.9957	2.9948	2.2674	1.2844	1.4250		2.1420	2.1269	2.1419	1.5047
H10	4.4691	4.8161	4.0745	4.8064	5.1265	4.3071	3.1990	2.7224	2.1420		1.7972	1.7811	1.0982
H11	5.1230	5.1249	4.4538	4.6736	4.6729	4.1075	2.6370	3.3755	2.1269	1.7972		1.7971	1.0947
H12	4.8153	4.4714	4.0749	5.1272	4.8049	4.3069	3.1990	2.7220	2.1419	1.7811	1.7971		1.0983
C13	4.3632	4.3649	3.7259	4.4094	4.4085	3.7506	2.5019	2.4549	1.5047	1.0982	1.0947	1.0983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	85.574	C1	C6	O5	125.461
C2	C3	N4	125.734	C2	C3	H9	122.243
C2	C3	H10	127.186	C2	O5	C6	67.565
C3	C2	O5	67.367	C3	C2	H7	39.474
C3	C2	H8	42.396	C3	N4	C6	40.725
N4	C3	H9	81.992	N4	C3	H10	94.685
N4	C6	O5	109.645	O5	C2	H7	42.065
O5	C2	H8	88.722	C6	C1	H11	51.179
C6	C1	H12	63.411	C6	C1	H13	59.270
H7	C2	H8	46.658	H9	C3	H10	23.211
H11	C1	H12	20.534	H11	C1	H13	9.562
H12	C1	H13	12.536

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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