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	hartrees
Energy at 0K	-286.613352
Energy at 298.15K	-286.622341
HF Energy	-286.613352
Nuclear repulsion energy	242.215043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3044	4.46
2	A'	3088	2952	55.86
3	A'	3075	2940	39.45
4	A'	3068	2933	8.31
5	A'	1776	1697	164.98
6	A'	1546	1478	3.55
7	A'	1522	1455	0.22
8	A'	1477	1412	10.08
9	A'	1434	1371	59.59
10	A'	1390	1328	10.90
11	A'	1358	1299	4.95
12	A'	1276	1220	107.60
13	A'	1103	1055	3.11
14	A'	1050	1004	94.92
15	A'	1005	960	0.70
16	A'	965	922	20.99
17	A'	930	889	18.92
18	A'	767	734	5.95
19	A'	672	642	2.04
20	A'	357	342	6.03
21	A"	3137	2999	40.62
22	A"	3134	2996	6.94
23	A"	3107	2970	4.35
24	A"	1485	1420	8.77
25	A"	1264	1209	0.30
26	A"	1232	1178	2.46
27	A"	1137	1087	0.06
28	A"	1071	1024	3.14
29	A"	850	813	0.19
30	A"	613	586	4.43
31	A"	246	235	10.36
32	A"	116	110	0.96
33	A"	83	79	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.335	2.122	0.000
C2	0.541	-1.497	0.000
C3	-0.983	-1.286	0.000
N4	-1.157	0.169	0.000
O5	1.072	-0.159	0.000
C6	0.000	0.676	0.000
H7	0.909	-2.008	0.888
H8	0.909	-2.008	-0.888
H9	-1.461	-1.716	0.880
H10	-1.461	-1.716	-0.880
H11	0.929	2.366	0.880
H12	0.929	2.366	-0.880
H13	-0.580	2.707	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6251	3.6535	2.4577	2.3975	1.4842	4.2634	4.2634	4.3279	4.3279	1.0897	1.0897	1.0854
C2	3.6251		1.5379	2.3786	1.4394	2.2394	1.0886	1.0886	2.1976	2.1976	3.9811	3.9811	4.3508
C3	3.6535	1.5379		1.4651	2.3429	2.1942	2.2107	2.2107	1.0901	1.0901	4.2148	4.2148	4.0129
N4	2.4577	2.3786	1.4651		2.2528	1.2634	3.1297	3.1297	2.1023	2.1023	3.1551	3.1551	2.6028
O5	2.3975	1.4394	2.3429	2.2528		1.3587	2.0575	2.0575	3.1005	3.1005	2.6779	2.6779	3.3079
C6	1.4842	2.2394	2.1942	1.2634	1.3587		2.9696	2.9696	2.9380	2.9380	2.1198	2.1198	2.1120
H7	4.2634	1.0886	2.2107	3.1297	2.0575	2.9696		1.7760	2.3879	2.9711	4.3741	4.7179	5.0235
H8	4.2634	1.0886	2.2107	3.1297	2.0575	2.9696	1.7760		2.9711	2.3879	4.7179	4.3741	5.0235
H9	4.3279	2.1976	1.0901	2.1023	3.1005	2.9380	2.3879	2.9711		1.7597	4.7306	5.0473	4.5950
H10	4.3279	2.1976	1.0901	2.1023	3.1005	2.9380	2.9711	2.3879	1.7597		5.0473	4.7306	4.5950
H11	1.0897	3.9811	4.2148	3.1551	2.6779	2.1198	4.3741	4.7179	4.7306	5.0473		1.7598	1.7799
H12	1.0897	3.9811	4.2148	3.1551	2.6779	2.1198	4.7179	4.3741	5.0473	4.7306	1.7598		1.7799
H13	1.0854	4.3508	4.0129	2.6028	3.3079	2.1120	5.0235	5.0235	4.5950	4.5950	1.7799	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.693	C1	C6	O5	114.912
C2	C3	N4	104.740	C2	C3	H9	112.373
C2	C3	H10	112.373	C2	O5	C6	106.289
C3	C2	O5	103.748	C3	C2	H7	113.542
C3	C2	H8	113.542	C3	N4	C6	106.827
N4	C3	H9	109.856	N4	C3	H10	109.856
N4	C6	O5	118.396	O5	C2	H7	108.152
O5	C2	H8	108.152	C6	C1	H11	109.942
C6	C1	H12	109.942	C6	C1	H13	109.576
H7	C2	H8	109.314	H9	C3	H10	107.625
H11	C1	H12	107.699	H11	C1	H13	109.829
H12	C1	H13	109.829

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.220
2	C	0.029
3	C	-0.051
4	N	-0.249
5	O	-0.267
6	C	0.168
7	H	0.071
8	H	0.071
9	H	0.076
10	H	0.076
11	H	0.094
12	H	0.094
13	H	0.107

	x	y	z	Total
	1.029	-0.866	0.000	1.345
CHELPG
AIM
ESP

	x	y	z
x	8.119	0.633	0.000
y	0.633	9.632	0.000
z	0.000	0.000	6.293

<r²>	147.281
(<r²>)^1/2	12.136

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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