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	hartrees
Energy at 0K	-286.444096
Energy at 298.15K	-286.452796
HF Energy	-286.444096
Nuclear repulsion energy	239.369351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3072	6.87
2	A'	3016	2964	62.46
3	A'	3006	2954	15.49
4	A'	2996	2944	51.46
5	A'	1691	1661	144.36
6	A'	1499	1473	1.71
7	A'	1475	1450	0.15
8	A'	1454	1429	12.20
9	A'	1389	1365	30.19
10	A'	1344	1321	16.76
11	A'	1307	1285	12.31
12	A'	1215	1194	103.81
13	A'	1054	1036	1.24
14	A'	963	947	97.50
15	A'	950	934	0.95
16	A'	921	905	24.90
17	A'	879	864	24.87
18	A'	739	726	5.17
19	A'	650	639	1.36
20	A'	344	338	6.76
21	A"	3069	3017	11.98
22	A"	3069	3016	43.89
23	A"	3029	2977	9.90
24	A"	1454	1429	9.95
25	A"	1220	1199	0.19
26	A"	1187	1167	2.23
27	A"	1097	1078	0.03
28	A"	1038	1020	2.05
29	A"	816	802	0.14
30	A"	578	568	3.66
31	A"	228	224	12.04
32	A"	118	116	0.71
33	A"	39	38	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.336	2.141	0.000
C2	0.547	-1.516	0.000
C3	-0.994	-1.296	0.000
N4	-1.175	0.170	0.000
O5	1.091	-0.160	0.000
C6	0.000	0.685	0.000
H7	0.922	-2.027	0.896
H8	0.922	-2.027	-0.896
H9	-1.480	-1.728	0.887
H10	-1.480	-1.728	-0.887
H11	0.934	2.393	0.886
H12	0.934	2.393	-0.886
H13	-0.587	2.728	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6625	3.6850	2.4831	2.4214	1.4942	4.3030	4.3030	4.3643	4.3643	1.0985	1.0985	1.0935
C2	3.6625		1.5560	2.4091	1.4607	2.2673	1.0975	1.0975	2.2220	2.2220	4.0263	4.0263	4.3920
C3	3.6850	1.5560		1.4769	2.3738	2.2161	2.2373	2.2373	1.0995	1.0995	4.2556	4.2556	4.0440
N4	2.4831	2.4091	1.4769		2.2891	1.2826	3.1658	3.1658	2.1166	2.1166	3.1897	3.1897	2.6243
O5	2.4214	1.4607	2.3738	2.2891		1.3795	2.0777	2.0777	3.1385	3.1385	2.7067	2.7067	3.3394
C6	1.4942	2.2673	2.2161	1.2826	1.3795		3.0009	3.0009	2.9659	2.9659	2.1389	2.1389	2.1254
H7	4.3030	1.0975	2.2373	3.1658	2.0777	3.0009		1.7915	2.4199	3.0055	4.4199	4.7654	5.0679
H8	4.3030	1.0975	2.2373	3.1658	2.0777	3.0009	1.7915		3.0055	2.4199	4.7654	4.4199	5.0679
H9	4.3643	2.2220	1.0995	2.1166	3.1385	2.9659	2.4199	3.0055		1.7735	4.7756	5.0940	4.6295
H10	4.3643	2.2220	1.0995	2.1166	3.1385	2.9659	3.0055	2.4199	1.7735		5.0940	4.7756	4.6295
H11	1.0985	4.0263	4.2556	3.1897	2.7067	2.1389	4.4199	4.7654	4.7756	5.0940		1.7717	1.7920
H12	1.0985	4.0263	4.2556	3.1897	2.7067	2.1389	4.7654	4.4199	5.0940	4.7756	1.7717		1.7920
H13	1.0935	4.3920	4.0440	2.6243	3.3394	2.1254	5.0679	5.0679	4.6295	4.6295	1.7920	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.883	C1	C6	O5	115.029
C2	C3	N4	104.993	C2	C3	H9	112.475
C2	C3	H10	112.475	C2	O5	C6	106.330
C3	C2	O5	103.661	C3	C2	H7	113.756
C3	C2	H8	113.756	C3	N4	C6	106.929
N4	C3	H9	109.735	N4	C3	H10	109.735
N4	C6	O5	118.088	O5	C2	H7	108.019
O5	C2	H8	108.019	C6	C1	H11	110.244
C6	C1	H12	110.244	C6	C1	H13	109.580
H7	C2	H8	109.203	H9	C3	H10	107.409
H11	C1	H12	107.470	H11	C1	H13	109.637
H12	C1	H13	109.637

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

using model chemistry: B97D3/6-31+G**

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	-0.734
2	C	-0.049
3	C	-0.199
4	N	-0.262
5	O	-0.299
6	C	0.385
7	H	0.151
8	H	0.151
9	H	0.155
10	H	0.155
11	H	0.179
12	H	0.179
13	H	0.188

	x	y	z	Total
	0.973	-0.976	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	8.885	0.569	0.000
y	0.569	10.130	0.000
z	0.000	0.000	6.574

<r²>	150.483
(<r²>)^1/2	12.267

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

using model chemistry: B97D3/6-31+G**

States and conformations

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