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	hartrees
Energy at 0K	-285.149638
Energy at 298.15K	-285.158415
Nuclear repulsion energy	242.569332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3073	0.63
2	A	3054	3016	2.13
3	A	3034	2996	25.34
4	A	3001	2964	12.01
5	A	2987	2951	4.64
6	A	2978	2942	33.44
7	A	2965	2929	33.16
8	A	1736	1715	139.56
9	A	1457	1439	13.22
10	A	1428	1411	2.19
11	A	1404	1387	12.13
12	A	1395	1378	14.54
13	A	1370	1353	94.94
14	A	1318	1302	2.81
15	A	1277	1261	2.18
16	A	1226	1211	68.39
17	A	1195	1180	3.03
18	A	1174	1160	1.65
19	A	1074	1061	0.49
20	A	1072	1059	14.72
21	A	1028	1015	86.11
22	A	1013	1001	5.16
23	A	975	963	2.77
24	A	940	928	7.78
25	A	904	893	23.11
26	A	812	802	1.63
27	A	741	732	4.67
28	A	671	663	2.59
29	A	584	577	3.25
30	A	341	336	5.98
31	A	235	232	11.28
32	A	133	131	1.37
33	A	41	40	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.132	0.011	0.005
C2	1.379	-0.772	0.031
C3	1.415	0.762	-0.023
N4	0.024	1.171	0.021
O5	-0.018	-1.084	-0.034
C6	-0.666	0.107	0.001
H7	1.883	-1.264	-0.814
H8	1.780	-1.185	0.971
H9	1.881	1.145	-0.948
H10	1.970	1.205	0.820
H11	-2.479	-0.528	-0.891
H12	-2.476	-0.561	0.880
H13	-2.564	1.017	0.024

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.5969	3.6253	2.4487	2.3810	1.4689	4.2916	4.2032	4.2779	4.3490	1.1011	1.1010	1.0957
C2	3.5969		1.5353	2.3685	1.4322	2.2260	1.1006	1.1025	2.2104	2.2089	3.9742	3.9527	4.3297
C3	3.6253	1.5353		1.4499	2.3363	2.1816	2.2249	2.2168	1.1042	1.1025	4.1929	4.2074	3.9868
N4	2.4487	2.3685	1.4499		2.2559	1.2688	3.1754	3.0882	2.0948	2.1032	3.1604	3.1606	2.5927
O5	2.3810	1.4322	2.3363	2.2559		1.3561	2.0628	2.0620	3.0675	3.1490	2.6651	2.6743	3.3018
C6	1.4689	2.2260	2.1816	1.2688	1.3561		3.0073	2.9315	2.9101	2.9705	2.1181	2.1199	2.1050
H7	4.2916	1.1006	2.2249	3.1754	2.0628	3.0073		1.7903	2.4129	2.9620	4.4250	4.7295	5.0680
H8	4.2032	1.1025	2.2168	3.0882	2.0620	2.9315	1.7903		3.0205	2.4024	4.6946	4.3021	4.9616
H9	4.2779	2.2104	1.1042	2.0948	3.0675	2.9101	2.4129	3.0205		1.7708	4.6713	5.0238	4.5519
H10	4.3490	2.2089	1.1025	2.1032	3.1490	2.9705	2.9620	2.4024	1.7708		5.0719	4.7837	4.6067
H11	1.1011	3.9742	4.1929	3.1604	2.6651	2.1181	4.4250	4.6946	4.6713	5.0719		1.7713	1.7979
H12	1.1010	3.9527	4.2074	3.1606	2.6743	2.1199	4.7295	4.3021	5.0238	4.7837	1.7713		1.7984
H13	1.0957	4.3297	3.9868	2.5927	3.3018	2.1050	5.0680	4.9616	4.5519	4.6067	1.7979	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.717	C1	C6	O5	114.826
C2	C3	N4	104.977	C2	C3	H9	112.720
C2	C3	H10	112.707	C2	O5	C6	105.902
C3	C2	O5	103.805	C3	C2	H7	114.126
C3	C2	H8	113.342	C3	N4	C6	106.540
N4	C3	H9	109.464	N4	C3	H10	110.242
N4	C6	O5	118.457	O5	C2	H7	108.349
O5	C2	H8	108.167	C6	C1	H11	110.184
C6	C1	H12	110.335	C6	C1	H13	109.466
H7	C2	H8	108.701	H9	C3	H10	106.741
H11	C1	H12	107.089	H11	C1	H13	109.843
H12	C1	H13	109.896

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

using model chemistry: LSDA/6-311G**

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	-0.379
2	C	-0.156
3	C	-0.260
4	N	-0.291
5	O	-0.278
6	C	0.175
7	H	0.164
8	H	0.165
9	H	0.167
10	H	0.167
11	H	0.173
12	H	0.173
13	H	0.178

	x	y	z	Total
	0.722	-1.125	0.001	1.337
CHELPG
AIM
ESP

	x	y	z
x	9.918	0.383	-0.010
y	0.383	7.787	-0.032
z	-0.010	-0.032	6.087

<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/6-311G**

States and conformations

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