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	hartrees
Energy at 0K	-286.366962
Energy at 298.15K	-286.375717
HF Energy	-286.366962
Nuclear repulsion energy	240.090631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3062	3.61
2	A'	2985	2949	19.19
3	A'	2983	2947	44.41
4	A'	2969	2933	40.51
5	A'	1680	1660	131.12
6	A'	1473	1456	3.02
7	A'	1450	1432	0.62
8	A'	1425	1408	11.55
9	A'	1364	1348	40.11
10	A'	1326	1310	12.01
11	A'	1284	1269	7.45
12	A'	1208	1193	91.74
13	A'	1046	1034	2.95
14	A'	969	958	83.76
15	A'	949	938	1.09
16	A'	922	911	21.27
17	A'	882	871	23.76
18	A'	733	724	5.23
19	A'	650	642	1.60
20	A'	342	338	6.05
21	A"	3042	3006	5.93
22	A"	3030	2993	37.30
23	A"	2995	2959	4.73
24	A"	1424	1407	9.10
25	A"	1207	1192	0.11
26	A"	1174	1160	1.71
27	A"	1081	1068	0.02
28	A"	1022	1010	2.36
29	A"	805	795	0.08
30	A"	581	574	3.12
31	A"	232	229	10.31
32	A"	134	132	0.73
33	A"	56	56	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.332	2.136	0.000
C2	0.546	-1.508	0.000
C3	-0.989	-1.295	0.000
N4	-1.170	0.167	0.000
O5	1.086	-0.157	0.000
C6	0.000	0.684	0.000
H7	0.918	-2.026	0.894
H8	0.918	-2.026	-0.894
H9	-1.475	-1.730	0.886
H10	-1.475	-1.730	-0.886
H11	0.932	2.389	0.885
H12	0.932	2.389	-0.885
H13	-0.590	2.724	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6511	3.6774	2.4767	2.4146	1.4903	4.2975	4.2975	4.3590	4.3590	1.0987	1.0987	1.0937
C2	3.6511		1.5492	2.3978	1.4551	2.2590	1.0985	1.0985	2.2173	2.2173	4.0155	4.0155	4.3820
C3	3.6774	1.5492		1.4737	2.3667	2.2124	2.2294	2.2294	1.1000	1.1000	4.2484	4.2484	4.0390
N4	2.4767	2.3978	1.4737		2.2792	1.2786	3.1573	3.1573	2.1159	2.1159	3.1839	3.1839	2.6215
O5	2.4146	1.4551	2.3667	2.2792		1.3739	2.0784	2.0784	3.1333	3.1333	2.7006	2.7006	3.3335
C6	1.4903	2.2590	2.2124	1.2786	1.3739		2.9976	2.9976	2.9641	2.9641	2.1356	2.1356	2.1238
H7	4.2975	1.0985	2.2294	3.1573	2.0784	2.9976		1.7889	2.4113	2.9973	4.4152	4.7604	5.0632
H8	4.2975	1.0985	2.2294	3.1573	2.0784	2.9976	1.7889		2.9973	2.4113	4.7604	4.4152	5.0632
H9	4.3590	2.2173	1.1000	2.1159	3.1333	2.9641	2.4113	2.9973		1.7718	4.7708	5.0890	4.6264
H10	4.3590	2.2173	1.1000	2.1159	3.1333	2.9641	2.9973	2.4113	1.7718		5.0890	4.7708	4.6264
H11	1.0987	4.0155	4.2484	3.1839	2.7006	2.1356	4.4152	4.7604	4.7708	5.0890		1.7708	1.7923
H12	1.0987	4.0155	4.2484	3.1839	2.7006	2.1356	4.7604	4.4152	5.0890	4.7708	1.7708		1.7923
H13	1.0937	4.3820	4.0390	2.6215	3.3335	2.1238	5.0632	5.0632	4.6264	4.6264	1.7923	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.718	C1	C6	O5	114.861
C2	C3	N4	104.948	C2	C3	H9	112.543
C2	C3	H10	112.543	C2	O5	C6	105.938
C3	C2	O5	103.911	C3	C2	H7	113.618
C3	C2	H8	113.618	C3	N4	C6	106.781
N4	C3	H9	109.748	N4	C3	H10	109.748
N4	C6	O5	118.422	O5	C2	H7	108.147
O5	C2	H8	108.147	C6	C1	H11	110.240
C6	C1	H12	110.240	C6	C1	H13	109.592
H7	C2	H8	109.028	H9	C3	H10	107.295
H11	C1	H12	107.389	H11	C1	H13	109.675
H12	C1	H13	109.675

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.241
2	C	-0.017
3	C	-0.028
4	N	-0.204
5	O	-0.228
6	C	0.113
7	H	0.080
8	H	0.080
9	H	0.068
10	H	0.068
11	H	0.098
12	H	0.098
13	H	0.111

	x	y	z	Total
	0.981	-0.805	0.000	1.269
CHELPG
AIM
ESP

	x	y	z
x	8.804	0.631	0.000
y	0.631	10.606	0.000
z	0.000	0.000	6.729

<r²>	149.643
(<r²>)^1/2	12.233

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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