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	hartrees
Energy at 0K	-286.614279
Energy at 298.15K	-286.623197
Nuclear repulsion energy	240.531976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3053	5.55
2	A	3065	2945	51.46
3	A	3061	2941	9.05
4	A	3049	2929	45.49
5	A	1754	1685	137.60
6	A	1542	1481	1.05
7	A	1516	1457	0.36
8	A	1491	1433	8.33
9	A	1429	1373	36.03
10	A	1386	1331	14.80
11	A	1343	1291	15.77
12	A	1255	1206	103.65
13	A	1086	1044	1.71
14	A	1017	977	92.71
15	A	983	944	2.44
16	A	948	910	22.06
17	A	910	875	17.76
18	A	759	729	5.46
19	A	662	636	2.35
20	A	348	334	5.73
21	A	3120	2998	9.72
22	A	3113	2991	47.23
23	A	3078	2957	8.58
24	A	1489	1431	8.04
25	A	1251	1202	0.07
26	A	1219	1171	1.45
27	A	1125	1081	0.00
28	A	1067	1025	3.79
29	A	834	801	0.28
30	A	593	570	5.96
31	A	237	228	9.93
32	A	140	135	1.04
33	A	80	77	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	2.132	0.000
C2	0.545	-1.506	0.000
C3	-0.992	-1.288	0.000
N4	-1.169	0.172	0.000
O5	1.082	-0.162	0.000
C6	0.000	0.679	0.000
H7	0.915	-2.024	0.890
H8	0.915	-2.024	-0.890
H9	-1.476	-1.722	0.882
H10	-1.476	-1.722	-0.882
H11	0.937	2.381	0.882
H12	0.937	2.381	-0.882
H13	-0.578	2.721	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6437	3.6696	2.4720	2.4111	1.4918	4.2887	4.2887	4.3503	4.3503	1.0946	1.0946	1.0895
C2	3.6437		1.5521	2.3984	1.4478	2.2518	1.0941	1.0941	2.2157	2.2157	4.0050	4.0050	4.3734
C3	3.6696	1.5521		1.4711	2.3604	2.2030	2.2291	2.2291	1.0959	1.0959	4.2380	4.2380	4.0302
N4	2.4720	2.3984	1.4711		2.2755	1.2737	3.1552	3.1552	2.1124	2.1124	3.1764	3.1764	2.6160
O5	2.4111	1.4478	2.3604	2.2755		1.3703	2.0707	2.0707	3.1240	3.1240	2.6951	2.6951	3.3265
C6	1.4918	2.2518	2.2030	1.2737	1.3703		2.9889	2.9889	2.9535	2.9535	2.1337	2.1337	2.1221
H7	4.2887	1.0941	2.2291	3.1552	2.0707	2.9889		1.7800	2.4100	2.9913	4.4048	4.7478	5.0529
H8	4.2887	1.0941	2.2291	3.1552	2.0707	2.9889	1.7800		2.9913	2.4100	4.7478	4.4048	5.0529
H9	4.3503	2.2157	1.0959	2.1124	3.1240	2.9535	2.4100	2.9913		1.7639	4.7603	5.0766	4.6179
H10	4.3503	2.2157	1.0959	2.1124	3.1240	2.9535	2.9913	2.4100	1.7639		5.0766	4.7603	4.6179
H11	1.0946	4.0050	4.2380	3.1764	2.6951	2.1337	4.4048	4.7478	4.7603	5.0766		1.7640	1.7857
H12	1.0946	4.0050	4.2380	3.1764	2.6951	2.1337	4.7478	4.4048	5.0766	4.7603	1.7640		1.7857
H13	1.0895	4.3734	4.0302	2.6160	3.3265	2.1221	5.0529	5.0529	4.6179	4.6179	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.550	C1	C6	O5	114.723
C2	C3	N4	104.966	C2	C3	H9	112.452
C2	C3	H10	112.452	C2	O5	C6	106.045
C3	C2	O5	103.721	C3	C2	H7	113.655
C3	C2	H8	113.655	C3	N4	C6	106.540
N4	C3	H9	109.894	N4	C3	H10	109.894
N4	C6	O5	118.727	O5	C2	H7	108.293
O5	C2	H8	108.293	C6	C1	H11	110.225
C6	C1	H12	110.225	C6	C1	H13	109.609
H7	C2	H8	108.870	H9	C3	H10	107.186
H11	C1	H12	107.368	H11	C1	H13	109.691
H12	C1	H13	109.691

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

using model chemistry: B3LYP/6-31G**

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	-0.369
2	C	0.030
3	C	-0.092
4	N	-0.454
5	O	-0.489
6	C	0.499
7	H	0.114
8	H	0.114
9	H	0.116
10	H	0.116
11	H	0.136
12	H	0.136
13	H	0.143

	x	y	z	Total
	0.947	-0.879	0.000	1.292
CHELPG
AIM
ESP

	x	y	z
x	7.373	0.688	0.000
y	0.688	8.927	0.000
z	0.000	0.000	5.574

<r²>	148.865
(<r²>)^1/2	12.201

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

using model chemistry: B3LYP/6-31G**

States and conformations

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