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	hartrees
Energy at 0K	-286.499957
Energy at 298.15K	-286.508731
HF Energy	-286.499957
Nuclear repulsion energy	239.842581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3067	9.14
2	A'	3002	2960	63.50
3	A'	2995	2953	14.78
4	A'	2984	2941	54.93
5	A'	1691	1666	130.04
6	A'	1497	1475	1.98
7	A'	1473	1452	0.26
8	A'	1452	1431	11.32
9	A'	1384	1364	30.43
10	A'	1341	1322	14.42
11	A'	1301	1282	10.87
12	A'	1213	1196	94.34
13	A'	1053	1038	1.10
14	A'	957	943	89.85
15	A'	948	934	4.06
16	A'	919	906	27.95
17	A'	879	867	23.28
18	A'	740	730	5.33
19	A'	652	643	1.62
20	A'	342	337	5.66
21	A"	3052	3009	17.80
22	A"	3051	3007	53.57
23	A"	3011	2968	11.00
24	A"	1448	1428	9.17
25	A"	1219	1201	0.09
26	A"	1187	1170	1.74
27	A"	1093	1078	0.00
28	A"	1039	1024	2.39
29	A"	812	801	0.16
30	A"	579	571	3.85
31	A"	227	224	10.33
32	A"	123	121	0.99
33	A"	65	64	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.337	2.135	0.000
C2	0.545	-1.513	0.000
C3	-0.994	-1.292	0.000
N4	-1.172	0.174	0.000
O5	1.089	-0.160	0.000
C6	0.000	0.681	0.000
H7	0.917	-2.026	0.894
H8	0.917	-2.026	-0.894
H9	-1.480	-1.723	0.885
H10	-1.480	-1.723	-0.885
H11	0.936	2.384	0.884
H12	0.936	2.384	-0.884
H13	-0.584	2.722	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6538	3.6766	2.4746	2.4151	1.4928	4.2953	4.2953	4.3551	4.3551	1.0969	1.0969	1.0915
C2	3.6538		1.5545	2.4060	1.4587	2.2602	1.0958	1.0958	2.2196	2.2196	4.0149	4.0149	4.3824
C3	3.6766	1.5545		1.4762	2.3715	2.2093	2.2338	2.2338	1.0978	1.0978	4.2452	4.2452	4.0351
N4	2.4746	2.4060	1.4762		2.2855	1.2768	3.1620	3.1620	2.1152	2.1152	3.1799	3.1799	2.6155
O5	2.4151	1.4587	2.3715	2.2855		1.3760	2.0764	2.0764	3.1351	3.1351	2.6973	2.6973	3.3321
C6	1.4928	2.2602	2.2093	1.2768	1.3760		2.9943	2.9943	2.9582	2.9582	2.1352	2.1352	2.1229
H7	4.2953	1.0958	2.2338	3.1620	2.0764	2.9943		1.7876	2.4160	3.0004	4.4099	4.7548	5.0589
H8	4.2953	1.0958	2.2338	3.1620	2.0764	2.9943	1.7876		3.0004	2.4160	4.7548	4.4099	5.0589
H9	4.3551	2.2196	1.0978	2.1152	3.1351	2.9582	2.4160	3.0004		1.7707	4.7647	5.0827	4.6198
H10	4.3551	2.2196	1.0978	2.1152	3.1351	2.9582	3.0004	2.4160	1.7707		5.0827	4.7647	4.6198
H11	1.0969	4.0149	4.2452	3.1799	2.6973	2.1352	4.4099	4.7548	4.7647	5.0827		1.7685	1.7905
H12	1.0969	4.0149	4.2452	3.1799	2.6973	2.1352	4.7548	4.4099	5.0827	4.7647	1.7685		1.7905
H13	1.0915	4.3824	4.0351	2.6155	3.3321	2.1229	5.0589	5.0589	4.6198	4.6198	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.636	C1	C6	O5	114.830
C2	C3	N4	104.991	C2	C3	H9	112.475
C2	C3	H10	112.475	C2	O5	C6	106.063
C3	C2	O5	103.704	C3	C2	H7	113.695
C3	C2	H8	113.695	C3	N4	C6	106.708
N4	C3	H9	109.736	N4	C3	H10	109.736
N4	C6	O5	118.534	O5	C2	H7	108.102
O5	C2	H8	108.102	C6	C1	H11	110.134
C6	C1	H12	110.134	C6	C1	H13	109.564
H7	C2	H8	109.140	H9	C3	H10	107.411
H11	C1	H12	107.468	H11	C1	H13	109.757
H12	C1	H13	109.757

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

using model chemistry: B97D3/6-311G**

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	-0.259
2	C	-0.039
3	C	-0.146
4	N	-0.326
5	O	-0.328
6	C	0.218
7	H	0.120
8	H	0.120
9	H	0.121
10	H	0.121
11	H	0.130
12	H	0.130
13	H	0.137

	x	y	z	Total
	0.920	-0.914	0.000	1.297
CHELPG
AIM
ESP

	x	y	z
x	7.978	0.679	0.000
y	0.679	9.794	0.000
z	0.000	0.000	6.032

<r²>	149.670
(<r²>)^1/2	12.234

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

using model chemistry: B97D3/6-311G**

States and conformations

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