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	hartrees
Energy at 0K	-286.533070
Energy at 298.15K	-286.541832
HF Energy	-286.533070
Nuclear repulsion energy	240.163311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3061	6.43
2	A'	3004	2958	63.37
3	A'	2997	2951	13.00
4	A'	2987	2941	46.39
5	A'	1680	1655	138.43
6	A'	1494	1471	2.11
7	A'	1473	1450	0.25
8	A'	1447	1425	12.46
9	A'	1384	1363	24.36
10	A'	1342	1321	16.62
11	A'	1302	1282	8.69
12	A'	1212	1193	98.33
13	A'	1051	1035	0.97
14	A'	954	939	89.81
15	A'	945	931	2.21
16	A'	920	906	28.87
17	A'	878	864	26.02
18	A'	738	726	5.23
19	A'	651	641	1.14
20	A'	345	340	6.43
21	A"	3051	3005	43.75
22	A"	3051	3004	10.06
23	A"	3013	2967	7.38
24	A"	1448	1426	7.71
25	A"	1224	1205	0.17
26	A"	1188	1170	2.30
27	A"	1096	1079	0.05
28	A"	1039	1024	1.93
29	A"	814	802	0.18
30	A"	586	577	3.68
31	A"	229	226	10.50
32	A"	119	117	0.52
33	A"	54	53	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	2.135	0.000
C2	0.543	-1.511	0.000
C3	-0.992	-1.293	0.000
N4	-1.167	0.170	0.000
O5	1.088	-0.159	0.000
C6	0.000	0.683	0.000
H7	0.915	-2.023	0.892
H8	0.915	-2.023	-0.892
H9	-1.476	-1.723	0.884
H10	-1.476	-1.723	-0.884
H11	0.932	2.385	0.882
H12	0.932	2.385	-0.882
H13	-0.584	2.721	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6520	3.6752	2.4722	2.4140	1.4896	4.2915	4.2915	4.3515	4.3515	1.0949	1.0949	1.0895
C2	3.6520		1.5501	2.3985	1.4581	2.2606	1.0936	1.0936	2.2140	2.2140	4.0143	4.0143	4.3800
C3	3.6752	1.5501		1.4740	2.3685	2.2110	2.2279	2.2279	1.0954	1.0954	4.2438	4.2438	4.0347
N4	2.4722	2.3985	1.4740		2.2785	1.2747	3.1529	3.1529	2.1118	2.1118	3.1765	3.1765	2.6163
O5	2.4140	1.4581	2.3685	2.2785		1.3753	2.0736	2.0736	3.1302	3.1302	2.6973	2.6973	3.3299
C6	1.4896	2.2606	2.2110	1.2747	1.3753		2.9923	2.9923	2.9574	2.9574	2.1319	2.1319	2.1201
H7	4.2915	1.0936	2.2279	3.1529	2.0736	2.9923		1.7846	2.4097	2.9934	4.4081	4.7519	5.0543
H8	4.2915	1.0936	2.2279	3.1529	2.0736	2.9923	1.7846		2.9934	2.4097	4.7519	4.4081	5.0543
H9	4.3515	2.2140	1.0954	2.1118	3.1302	2.9574	2.4097	2.9934		1.7672	4.7617	5.0786	4.6176
H10	4.3515	2.2140	1.0954	2.1118	3.1302	2.9574	2.9934	2.4097	1.7672		5.0786	4.7617	4.6176
H11	1.0949	4.0143	4.2438	3.1765	2.6973	2.1319	4.4081	4.7519	4.7617	5.0786		1.7648	1.7860
H12	1.0949	4.0143	4.2438	3.1765	2.6973	2.1319	4.7519	4.4081	5.0786	4.7617	1.7648		1.7860
H13	1.0895	4.3800	4.0347	2.6163	3.3299	2.1201	5.0543	5.0543	4.6176	4.6176	1.7860	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.673	C1	C6	O5	114.781
C2	C3	N4	104.931	C2	C3	H9	112.490
C2	C3	H10	112.490	C2	O5	C6	105.813
C3	C2	O5	103.831	C3	C2	H7	113.738
C3	C2	H8	113.738	C3	N4	C6	106.877
N4	C3	H9	109.678	N4	C3	H10	109.678
N4	C6	O5	118.546	O5	C2	H7	107.858
O5	C2	H8	107.858	C6	C1	H11	110.219
C6	C1	H12	110.219	C6	C1	H13	109.599
H7	C2	H8	109.364	H9	C3	H10	107.544
H11	C1	H12	107.397	H11	C1	H13	109.689
H12	C1	H13	109.689

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.330
2	C	0.010
3	C	0.070
4	N	-0.597
5	O	-0.460
6	C	0.427
7	H	0.122
8	H	0.122
9	H	0.106
10	H	0.106
11	H	0.138
12	H	0.138
13	H	0.148

	x	y	z	Total
	0.977	-0.840	0.000	1.289
CHELPG
AIM
ESP

	x	y	z
x	9.302	0.552	0.000
y	0.552	10.888	0.000
z	0.000	0.000	6.998

<r²>	149.642
(<r²>)^1/2	12.233

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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