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	hartrees
Energy at 0K	-285.103058
Energy at 298.15K	-285.111848
Nuclear repulsion energy	241.882489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3087	0.54
2	A	3065	3031	1.43
3	A	3052	3017	20.45
4	A	3018	2984	12.15
5	A	2991	2957	6.45
6	A	2988	2954	34.56
7	A	2973	2940	32.99
8	A	1728	1709	143.39
9	A	1440	1424	14.25
10	A	1414	1398	2.41
11	A	1383	1367	26.12
12	A	1373	1358	11.60
13	A	1358	1343	81.81
14	A	1304	1289	3.77
15	A	1266	1252	3.20
16	A	1218	1204	51.13
17	A	1185	1172	4.30
18	A	1163	1150	2.61
19	A	1069	1057	9.85
20	A	1068	1056	9.14
21	A	1032	1020	80.70
22	A	997	986	3.81
23	A	974	963	1.51
24	A	944	934	8.68
25	A	899	889	22.40
26	A	812	803	2.12
27	A	733	725	4.12
28	A	669	661	2.43
29	A	582	575	3.25
30	A	341	337	6.77
31	A	235	233	11.33
32	A	128	126	0.76
33	A	55	55	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.139	0.012	0.006
C2	1.382	-0.772	0.041
C3	1.419	0.761	-0.030
N4	0.028	1.173	0.027
O5	-0.016	-1.086	-0.044
C6	-0.671	0.105	0.001
H7	1.901	-1.278	-0.795
H8	1.765	-1.176	0.999
H9	1.874	1.138	-0.970
H10	1.988	1.215	0.805
H11	-2.491	-0.525	-0.896
H12	-2.486	-0.565	0.885
H13	-2.569	1.025	0.029

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6071	3.6360	2.4585	2.3903	1.4707	4.3156	4.1994	4.2808	4.3719	1.1069	1.1068	1.1016
C2	3.6071		1.5352	2.3696	1.4354	2.2330	1.1060	1.1084	2.2159	2.2133	3.9923	3.9642	4.3408
C3	3.6360	1.5352		1.4516	2.3391	2.1908	2.2308	2.2208	1.1099	1.1078	4.2063	4.2240	3.9973
N4	2.4585	2.3696	1.4516		2.2603	1.2764	3.1923	3.0786	2.0984	2.1087	3.1751	3.1740	2.6015
O5	2.3903	1.4354	2.3391	2.2603		1.3602	2.0674	2.0660	3.0618	3.1670	2.6768	2.6897	3.3139
C6	1.4707	2.2330	2.1908	1.2764	1.3602		3.0271	2.9277	2.9135	2.9910	2.1247	2.1266	2.1096
H7	4.3156	1.1060	2.2308	3.1923	2.0674	3.0271		1.8017	2.4227	2.9637	4.4573	4.7510	5.0959
H8	4.1994	1.1084	2.2208	3.0786	2.0660	2.9277	1.8017		3.0401	2.4091	4.7039	4.2958	4.9569
H9	4.2808	2.2159	1.1099	2.0984	3.0618	2.9135	2.4227	3.0401		1.7803	4.6721	5.0347	4.5558
H10	4.3719	2.2133	1.1078	2.1087	3.1670	2.9910	2.9637	2.4091	1.7803		5.0970	4.8150	4.6262
H11	1.1069	3.9923	4.2063	3.1751	2.6768	2.1247	4.4573	4.7039	4.6721	5.0970		1.7809	1.8072
H12	1.1068	3.9642	4.2240	3.1740	2.6897	2.1266	4.7510	4.2958	5.0347	4.8150	1.7809		1.8078
H13	1.1016	4.3408	3.9973	2.6015	3.3139	2.1096	5.0959	4.9569	4.5558	4.6262	1.8072	1.8078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.861	C1	C6	O5	115.152
C2	C3	N4	104.967	C2	C3	H9	112.814
C2	C3	H10	112.742	C2	O5	C6	105.991
C3	C2	O5	103.840	C3	C2	H7	114.281
C3	C2	H8	113.309	C3	N4	C6	106.677
N4	C3	H9	109.288	N4	C3	H10	110.237
N4	C6	O5	117.985	O5	C2	H7	108.180
O5	C2	H8	107.931	C6	C1	H11	110.233
C6	C1	H12	110.395	C6	C1	H13	109.354
H7	C2	H8	108.901	H9	C3	H10	106.791
H11	C1	H12	107.116	H11	C1	H13	109.828
H12	C1	H13	109.890

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

using model chemistry: LSDA/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	0.681
2	C	1.138
3	C	0.694
4	N	-0.147
5	O	-0.471
6	C	-0.106
7	H	-0.351
8	H	-0.363
9	H	-0.372
10	H	-0.354
11	H	-0.096
12	H	-0.099
13	H	-0.153

	x	y	z	Total
	0.615	-1.176	-0.003	1.327
CHELPG
AIM
ESP

	x	y	z
x	11.137	0.309	-0.012
y	0.309	9.246	-0.028
z	-0.012	-0.028	7.143

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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