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	hartrees
Energy at 0K	-284.910538
Energy at 298.15K	-284.919800
Nuclear repulsion energy	243.580781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3313	2996	14.78
2	A	3238	2928	71.50
3	A	3210	2903	64.38
4	A	3205	2898	19.32
5	A	1930	1745	231.71
6	A	1677	1517	1.92
7	A	1650	1492	0.22
8	A	1611	1457	8.46
9	A	1563	1414	53.59
10	A	1522	1376	6.39
11	A	1481	1339	24.64
12	A	1371	1240	139.44
13	A	1197	1083	8.05
14	A	1143	1033	111.31
15	A	1083	979	0.54
16	A	1035	936	38.37
17	A	994	899	17.21
18	A	830	751	7.15
19	A	703	636	3.32
20	A	372	337	6.38
21	A	3282	2969	75.93
22	A	3259	2948	21.17
23	A	3235	2926	18.85
24	A	1609	1455	8.25
25	A	1369	1238	0.00
26	A	1340	1212	4.38
27	A	1234	1116	0.14
28	A	1169	1057	2.73
29	A	902	816	1.71
30	A	662	599	9.47
31	A	259	234	11.43
32	A	157	142	1.02
33	A	77	69	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	2.117	0.000
C2	0.541	-1.489	0.000
C3	-0.986	-1.277	0.000
N4	-1.144	0.171	0.000
O5	1.055	-0.164	0.000
C6	0.000	0.667	0.000
H7	0.908	-1.999	0.880
H8	0.908	-1.999	-0.880
H9	-1.465	-1.704	0.874
H10	-1.465	-1.704	-0.874
H11	0.935	2.355	0.875
H12	0.935	2.355	-0.875
H13	-0.563	2.706	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6116	3.6443	2.4480	2.3904	1.4890	4.2465	4.2465	4.3153	4.3153	1.0839	1.0839	1.0790
C2	3.6116		1.5417	2.3657	1.4213	2.2235	1.0812	1.0812	2.1984	2.1984	3.9621	3.9621	4.3383
C3	3.6443	1.5417		1.4568	2.3252	2.1804	2.2099	2.2099	1.0837	1.0837	4.2010	4.2010	4.0060
N4	2.4480	2.3657	1.4568		2.2252	1.2474	3.1137	3.1137	2.0930	2.0930	3.1398	3.1398	2.6012
O5	2.3904	1.4213	2.3252	2.2252		1.3438	2.0398	2.0398	3.0798	3.0798	2.6697	2.6697	3.2953
C6	1.4890	2.2235	2.1804	1.2474	1.3438		2.9508	2.9508	2.9209	2.9209	2.1183	2.1183	2.1151
H7	4.2465	1.0812	2.2099	3.1137	2.0398	2.9508		1.7602	2.3915	2.9656	4.3536	4.6941	5.0075
H8	4.2465	1.0812	2.2099	3.1137	2.0398	2.9508	1.7602		2.9656	2.3915	4.6941	4.3536	5.0075
H9	4.3153	2.1984	1.0837	2.0930	3.0798	2.9209	2.3915	2.9656		1.7471	4.7151	5.0289	4.5854
H10	4.3153	2.1984	1.0837	2.0930	3.0798	2.9209	2.9656	2.3915	1.7471		5.0289	4.7151	4.5854
H11	1.0839	3.9621	4.2010	3.1398	2.6697	2.1183	4.3536	4.6941	4.7151	5.0289		1.7499	1.7697
H12	1.0839	3.9621	4.2010	3.1398	2.6697	2.1183	4.6941	4.3536	5.0289	4.7151	1.7499		1.7697
H13	1.0790	4.3383	4.0060	2.6012	3.2953	2.1151	5.0075	5.0075	4.5854	4.5854	1.7697	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.690	C1	C6	O5	115.003
C2	C3	N4	104.140	C2	C3	H9	112.556
C2	C3	H10	112.556	C2	O5	C6	107.018
C3	C2	O5	103.320	C3	C2	H7	113.662
C3	C2	H8	113.662	C3	N4	C6	107.216
N4	C3	H9	110.075	N4	C3	H10	110.075
N4	C6	O5	118.307	O5	C2	H7	108.429
O5	C2	H8	108.429	C6	C1	H11	109.835
C6	C1	H12	109.835	C6	C1	H13	109.875
H7	C2	H8	108.981	H9	C3	H10	107.435
H11	C1	H12	107.654	H11	C1	H13	109.805
H12	C1	H13	109.805

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.660	-0.563	-0.724
2	C	-0.195	0.029	0.083
3	C	-0.337	0.457	0.273
4	N	-0.431	-0.799	-0.765
5	O	-0.438	-0.469	-0.483
6	C	0.479	0.889	0.934
7	H	0.214	0.050	0.047
8	H	0.214	0.050	0.047
9	H	0.218	-0.046	0.007
10	H	0.218	-0.046	0.007
11	H	0.235	0.148	0.190
12	H	0.235	0.148	0.190
13	H	0.250	0.153	0.193

	x	y	z	Total
	1.012	-1.009	0.000	1.429
CHELPG
AIM
ESP	0.995	-1.077	0.000	1.466

	x	y	z
x	7.171	0.736	0.000
y	0.736	8.323	0.000
z	0.000	0.000	5.547

<r²>	146.511
(<r²>)^1/2	12.104

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

using model chemistry: HF/6-311G*

States and conformations

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