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	hartrees
Energy at 0K	-286.513350
Energy at 298.15K	-286.522314
HF Energy	-286.513350
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3042	4.95
2	A'	3105	2945	50.20
3	A'	3090	2931	43.94
4	A'	3086	2927	9.35
5	A'	1796	1704	153.34
6	A'	1571	1490	1.84
7	A'	1545	1465	0.05
8	A'	1509	1431	8.72
9	A'	1457	1382	56.56
10	A'	1409	1337	14.94
11	A'	1374	1304	10.16
12	A'	1291	1224	109.80
13	A'	1115	1058	3.15
14	A'	1067	1012	91.90
15	A'	1013	961	1.33
16	A'	972	922	20.29
17	A'	935	887	15.64
18	A'	770	730	5.90
19	A'	674	639	2.80
20	A'	355	336	6.07
21	A"	3157	2995	49.66
22	A"	3156	2993	6.43
23	A"	3127	2965	6.51
24	A"	1513	1435	9.89
25	A"	1274	1208	0.14
26	A"	1241	1177	1.52
27	A"	1144	1085	0.00
28	A"	1083	1027	4.45
29	A"	854	810	0.38
30	A"	603	572	6.27
31	A"	243	230	10.62
32	A"	127	120	1.21
33	A"	83	78	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	2.126	0.000
C2	0.542	-1.500	0.000
C3	-0.987	-1.285	0.000
N4	-1.164	0.171	0.000
O5	1.074	-0.162	0.000
C6	0.000	0.676	0.000
H7	0.914	-2.012	0.891
H8	0.914	-2.012	-0.891
H9	-1.469	-1.716	0.883
H10	-1.469	-1.716	-0.883
H11	0.937	2.372	0.883
H12	0.937	2.372	-0.883
H13	-0.577	2.716	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6315	3.6601	2.4669	2.4030	1.4897	4.2717	4.2717	4.3377	4.3377	1.0943	1.0943	1.0901
C2	3.6315		1.5441	2.3882	1.4398	2.2420	1.0930	1.0930	2.2072	2.2072	3.9907	3.9907	4.3619
C3	3.6601	1.5441		1.4667	2.3473	2.1951	2.2214	2.2214	1.0948	1.0948	4.2255	4.2255	4.0221
N4	2.4669	2.3882	1.4667		2.2633	1.2692	3.1428	3.1428	2.1058	2.1058	3.1688	3.1688	2.6122
O5	2.4030	1.4398	2.3473	2.2633		1.3622	2.0598	2.0598	3.1088	3.1088	2.6868	2.6868	3.3180
C6	1.4897	2.2420	2.1951	1.2692	1.3622		2.9754	2.9754	2.9428	2.9428	2.1296	2.1296	2.1204
H7	4.2717	1.0930	2.2214	3.1428	2.0598	2.9754		1.7824	2.4008	2.9854	4.3839	4.7294	5.0369
H8	4.2717	1.0930	2.2214	3.1428	2.0598	2.9754	1.7824		2.9854	2.4008	4.7294	4.3839	5.0369
H9	4.3377	2.2072	1.0948	2.1058	3.1088	2.9428	2.4008	2.9854		1.7667	4.7436	5.0619	4.6068
H10	4.3377	2.2072	1.0948	2.1058	3.1088	2.9428	2.9854	2.4008	1.7667		5.0619	4.7436	4.6068
H11	1.0943	3.9907	4.2255	3.1688	2.6868	2.1296	4.3839	4.7294	4.7436	5.0619		1.7667	1.7863
H12	1.0943	3.9907	4.2255	3.1688	2.6868	2.1296	4.7294	4.3839	5.0619	4.7436	1.7667		1.7863
H13	1.0901	4.3619	4.0221	2.6122	3.3180	2.1204	5.0369	5.0369	4.6068	4.6068	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.625	C1	C6	O5	114.759
C2	C3	N4	104.946	C2	C3	H9	112.406
C2	C3	H10	112.406	C2	O5	C6	106.256
C3	C2	O5	103.694	C3	C2	H7	113.684
C3	C2	H8	113.684	C3	N4	C6	106.488
N4	C3	H9	109.740	N4	C3	H10	109.740
N4	C6	O5	118.616	O5	C2	H7	108.054
O5	C2	H8	108.054	C6	C1	H11	110.068
C6	C1	H12	110.068	C6	C1	H13	109.581
H7	C2	H8	109.253	H9	C3	H10	107.579
H11	C1	H12	107.654	H11	C1	H13	109.722
H12	C1	H13	109.722

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.570
2	C	-0.096
3	C	-0.226
4	N	-0.452
5	O	-0.490
6	C	0.518
7	H	0.178
8	H	0.178
9	H	0.180
10	H	0.180
11	H	0.197
12	H	0.197
13	H	0.208

	x	y	z	Total
	1.005	-0.942	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	7.267	0.674	0.000
y	0.674	8.615	0.000
z	0.000	0.000	5.526

<r²>	147.716
(<r²>)^1/2	12.154

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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