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	hartrees
Energy at 0K	-285.921128
Energy at 298.15K	-285.930150
HF Energy	-284.907405
Nuclear repulsion energy	241.391110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3053	3.83
2	A	3187	3019	31.73
3	A	3178	3010	7.28
4	A	3160	2993	13.88
5	A	3106	2942	40.95
6	A	3099	2935	31.76
7	A	3098	2934	12.49
8	A	1739	1647	96.41
9	A	1563	1480	3.08
10	A	1540	1458	0.74
11	A	1517	1437	11.71
12	A	1512	1432	11.80
13	A	1451	1374	47.00
14	A	1406	1332	7.12
15	A	1363	1291	10.69
16	A	1280	1212	67.28
17	A	1269	1201	43.99
18	A	1245	1179	2.64
19	A	1142	1082	0.21
20	A	1102	1043	2.11
21	A	1080	1022	2.77
22	A	1044	989	75.05
23	A	1001	948	2.28
24	A	977	925	28.37
25	A	928	879	22.91
26	A	870	824	5.12
27	A	725	687	3.65
28	A	670	635	3.18
29	A	594	562	3.73
30	A	352	334	5.61
31	A	241	228	10.76
32	A	145	137	1.37
33	A	104	99	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	2.148	0.009	0.013
C2	-1.383	-0.773	0.083
C3	-1.430	0.758	-0.061
N4	-0.025	1.184	0.052
O5	0.015	-1.090	-0.088
C6	0.664	0.109	0.001
H7	-1.685	-1.109	1.079
H8	-1.949	-1.315	-0.674
H9	-2.032	1.237	0.714
H10	-1.816	1.075	-1.035
H11	2.477	-0.587	0.866
H12	2.492	-0.493	-0.894
H13	2.579	1.006	0.068

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6171	3.6563	2.4700	2.4013	1.4876	4.1326	4.3594	4.4119	4.2357	1.0919	1.0921	1.0878
C2	3.6171		1.5380	2.3819	1.4439	2.2301	1.0934	1.0898	2.2033	2.2024	3.9435	4.0066	4.3429
C3	3.6563	1.5380		1.4730	2.3460	2.1930	2.2022	2.2228	1.0914	1.0944	4.2354	4.2007	4.0187
N4	2.4700	2.3819	1.4730		2.2781	1.2771	3.0114	3.2359	2.1139	2.0978	3.1716	3.1688	2.6094
O5	2.4013	1.4439	2.3460	2.2781		1.3660	2.0623	2.0615	3.2006	2.9889	2.6882	2.6726	3.3152
C6	1.4876	2.2301	2.1930	1.2771	1.3660		2.8570	3.0508	3.0072	2.8553	2.1267	2.1232	2.1159
H7	4.1326	1.0934	2.2022	3.0114	2.0623	2.8570		1.7846	2.3989	3.0421	4.2006	4.6609	4.8659
H8	4.3594	1.0898	2.2228	3.2359	2.0615	3.0508	1.7846		2.9058	2.4204	4.7425	4.5217	5.1415
H9	4.4119	2.2033	1.0914	2.1139	3.2006	3.0072	2.3989	2.9058		1.7697	4.8662	5.1032	4.6609
H10	4.2357	2.2024	1.0944	2.0978	2.9889	2.8553	3.0421	2.4204	1.7697		4.9806	4.5866	4.5311
H11	1.0919	3.9435	4.2354	3.1716	2.6882	2.1267	4.2006	4.7425	4.8662	4.9806		1.7625	1.7849
H12	1.0921	4.0066	4.2007	3.1688	2.6726	2.1232	4.6609	4.5217	5.1032	4.5866	1.7625		1.7836
H13	1.0878	4.3429	4.0187	2.6094	3.3152	2.1159	4.8659	5.1415	4.6609	4.5311	1.7849	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.442	C1	C6	O5	114.529
C2	C3	N4	104.551	C2	C3	H9	112.747
C2	C3	H10	112.487	C2	O5	C6	105.020
C3	C2	O5	103.718	C3	C2	H7	112.531
C3	C2	H8	114.463	C3	N4	C6	105.547
N4	C3	H9	110.152	N4	C3	H10	108.690
N4	C6	O5	119.025	O5	C2	H7	107.937
O5	C2	H8	108.090	C6	C1	H11	110.125
C6	C1	H12	109.836	C6	C1	H13	109.506
H7	C2	H8	109.661	H9	C3	H10	108.121
H11	C1	H12	107.606	H11	C1	H13	109.941
H12	C1	H13	109.804

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

using model chemistry: MP2=FULL/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	-0.660
2	C	-0.191
3	C	-0.328
4	N	-0.431
5	O	-0.452
6	C	0.482
7	H	0.214
8	H	0.215
9	H	0.216
10	H	0.217
11	H	0.234
12	H	0.235
13	H	0.249

	x	y	z	Total
	-0.811	-1.171	0.039	1.424
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	148.468
(<r²>)^1/2	12.185

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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