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	hartrees
Energy at 0K	-284.675624
Energy at 298.15K	-284.684375
Nuclear repulsion energy	235.929708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	3091	2.95
2	A	3017	2989	33.08
3	A	3007	2979	31.64
4	A	3003	2976	5.45
5	A	1639	1624	77.62
6	A	1519	1506	0.88
7	A	1497	1484	4.91
8	A	1488	1474	13.00
9	A	1404	1391	21.35
10	A	1314	1302	14.44
11	A	1279	1268	1.81
12	A	1194	1183	95.74
13	A	1046	1037	0.72
14	A	915	907	35.18
15	A	899	891	2.53
16	A	864	857	46.87
17	A	838	830	22.19
18	A	718	712	8.03
19	A	638	633	2.81
20	A	317	314	5.31
21	A	3074	3047	36.77
22	A	3060	3032	5.43
23	A	3046	3018	0.74
24	A	1496	1482	12.17
25	A	1236	1225	0.10
26	A	1162	1151	0.03
27	A	1076	1066	3.87
28	A	1053	1043	1.87
29	A	806	799	0.07
30	A	551	546	2.87
31	A	227	225	13.39
32	A	132	130	1.68
33	A	116	115	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	2.155	0.000
C2	0.531	-1.552	0.000
C3	-1.021	-1.308	0.000
N4	-1.190	0.199	0.000
O5	1.121	-0.167	0.000
C6	0.000	0.703	0.000
H7	0.886	-2.069	0.905
H8	0.886	-2.069	-0.905
H9	-1.507	-1.722	0.898
H10	-1.507	-1.722	-0.898
H11	0.967	2.392	0.892
H12	0.967	2.392	-0.892
H13	-0.559	2.754	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7103	3.7282	2.4965	2.4429	1.4962	4.3515	4.3515	4.3963	4.3963	1.1038	1.1038	1.0984
C2	3.7103		1.5708	2.4549	1.5053	2.3161	1.1012	1.1012	2.2343	2.2343	4.0661	4.0661	4.4418
C3	3.7282	1.5708		1.5161	2.4269	2.2549	2.2432	2.2432	1.1023	1.1023	4.2933	4.2933	4.0884
N4	2.4965	2.4549	1.5161		2.3402	1.2926	3.2048	3.2048	2.1439	2.1439	3.2027	3.2027	2.6324
O5	2.4429	1.5053	2.4269	2.3402		1.4190	2.1198	2.1198	3.1837	3.1837	2.7137	2.7137	3.3701
C6	1.4962	2.3161	2.2549	1.2926	1.4190		3.0474	3.0474	2.9932	2.9932	2.1406	2.1406	2.1264
H7	4.3515	1.1012	2.2432	3.2048	2.1198	3.0474		1.8100	2.4182	3.0164	4.4615	4.8096	5.1159
H8	4.3515	1.1012	2.2432	3.2048	2.1198	3.0474	1.8100		3.0164	2.4182	4.8096	4.4615	5.1159
H9	4.3963	2.2343	1.1023	2.1439	3.1837	2.9932	2.4182	3.0164		1.7961	4.8006	5.1233	4.6630
H10	4.3963	2.2343	1.1023	2.1439	3.1837	2.9932	3.0164	2.4182	1.7961		5.1233	4.8006	4.6630
H11	1.1038	4.0661	4.2933	3.2027	2.7137	2.1406	4.4615	4.8096	4.8006	5.1233		1.7833	1.8045
H12	1.1038	4.0661	4.2933	3.2027	2.7137	2.1406	4.8096	4.4615	5.1233	4.8006	1.7833		1.8045
H13	1.0984	4.4418	4.0884	2.6324	3.3701	2.1264	5.1159	5.1159	4.6630	4.6630	1.8045	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.917	C1	C6	O5	113.833
C2	C3	N4	105.345	C2	C3	H9	112.219
C2	C3	H10	112.219	C2	O5	C6	104.712
C3	C2	O5	104.159	C3	C2	H7	113.009
C3	C2	H8	113.009	C3	N4	C6	106.533
N4	C3	H9	108.898	N4	C3	H10	108.898
N4	C6	O5	119.251	O5	C2	H7	107.831
O5	C2	H8	107.831	C6	C1	H11	109.916
C6	C1	H12	109.916	C6	C1	H13	109.121
H7	C2	H8	110.546	H9	C3	H10	109.113
H11	C1	H12	107.760	H11	C1	H13	110.057
H12	C1	H13	110.057

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.653
2	C	-0.234
3	C	-0.344
4	N	-0.447
5	O	-0.428
6	C	0.471
7	H	0.225
8	H	0.225
9	H	0.232
10	H	0.232
11	H	0.239
12	H	0.239
13	H	0.243

	x	y	z	Total
	0.734	-1.037	0.000	1.270
CHELPG
AIM
ESP

	x	y	z
x	7.053	0.632	0.000
y	0.632	8.880	0.000
z	0.000	0.000	5.134

<r²>	153.254
(<r²>)^1/2	12.380

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

using model chemistry: PBEPBE/3-21G

States and conformations

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