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	hartrees
Energy at 0K	-286.514946
Energy at 298.15K	-286.523619
Nuclear repulsion energy	237.906210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3072	6.09
2	A	2989	2973	55.49
3	A	2979	2963	14.08
4	A	2970	2954	45.35
5	A	1656	1648	136.36
6	A	1487	1479	1.32
7	A	1465	1457	0.22
8	A	1445	1437	13.52
9	A	1377	1370	18.96
10	A	1327	1320	15.92
11	A	1293	1286	11.06
12	A	1191	1185	106.23
13	A	1037	1032	0.75
14	A	930	925	27.26
15	A	929	924	60.62
16	A	903	898	28.75
17	A	859	855	28.11
18	A	725	721	5.22
19	A	634	631	1.25
20	A	340	339	6.87
21	A	3036	3020	41.66
22	A	3032	3015	9.60
23	A	2996	2980	9.21
24	A	1445	1437	10.07
25	A	1208	1202	0.23
26	A	1171	1164	2.17
27	A	1087	1081	0.03
28	A	1032	1026	2.02
29	A	808	804	0.11
30	A	572	569	3.59
31	A	229	228	11.95
32	A	123	122	0.73
33	A	52	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	2.153	0.000
C2	0.546	-1.529	0.000
C3	-1.002	-1.303	0.000
N4	-1.180	0.174	0.000
O5	1.098	-0.163	0.000
C6	0.000	0.691	0.000
H7	0.922	-2.041	0.899
H8	0.922	-2.041	-0.899
H9	-1.492	-1.733	0.889
H10	-1.492	-1.733	-0.889
H11	0.942	2.407	0.888
H12	0.942	2.407	-0.888
H13	-0.582	2.746	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6881	3.7080	2.4960	2.4365	1.5014	4.3289	4.3289	4.3881	4.3881	1.1023	1.1023	1.0972
C2	3.6881		1.5639	2.4248	1.4740	2.2863	1.1008	1.1008	2.2326	2.2326	4.0547	4.0547	4.4213
C3	3.7080	1.5639		1.4880	2.3898	2.2316	2.2483	2.2483	1.1028	1.1028	4.2818	4.2818	4.0706
N4	2.4960	2.4248	1.4880		2.3031	1.2882	3.1838	3.1838	2.1276	2.1276	3.2061	3.2061	2.6402
O5	2.4365	1.4740	2.3898	2.3031		1.3911	2.0899	2.0899	3.1571	3.1571	2.7235	2.7235	3.3591
C6	1.5014	2.2863	2.2316	1.2882	1.3911		3.0206	3.0206	2.9822	2.9822	2.1499	2.1499	2.1357
H7	4.3289	1.1008	2.2483	3.1838	2.0899	3.0206		1.7971	2.4340	3.0201	4.4485	4.7939	5.0979
H8	4.3289	1.1008	2.2483	3.1838	2.0899	3.0206	1.7971		3.0201	2.4340	4.7939	4.4485	5.0979
H9	4.3881	2.2326	1.1028	2.1276	3.1571	2.9822	2.4340	3.0201		1.7788	4.8028	5.1213	4.6562
H10	4.3881	2.2326	1.1028	2.1276	3.1571	2.9822	3.0201	2.4340	1.7788		5.1213	4.8028	4.6562
H11	1.1023	4.0547	4.2818	3.2061	2.7235	2.1499	4.4485	4.7939	4.8028	5.1213		1.7767	1.7966
H12	1.1023	4.0547	4.2818	3.2061	2.7235	2.1499	4.7939	4.4485	5.1213	4.8028	1.7767		1.7966
H13	1.0972	4.4213	4.0706	2.6402	3.3591	2.1357	5.0979	5.0979	4.6562	4.6562	1.7966	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.784	C1	C6	O5	114.724
C2	C3	N4	105.192	C2	C3	H9	112.546
C2	C3	H10	112.546	C2	O5	C6	105.836
C3	C2	O5	103.708	C3	C2	H7	113.950
C3	C2	H8	113.950	C3	N4	C6	106.772
N4	C3	H9	109.508	N4	C3	H10	109.508
N4	C6	O5	118.492	O5	C2	H7	107.638
O5	C2	H8	107.638	C6	C1	H11	110.379
C6	C1	H12	110.379	C6	C1	H13	109.560
H7	C2	H8	109.435	H9	C3	H10	107.500
H11	C1	H12	107.400	H11	C1	H13	109.545
H12	C1	H13	109.545

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

using model chemistry: BLYP/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	-0.782
2	C	-0.070
3	C	-0.199
4	N	-0.290
5	O	-0.314
6	C	0.557
7	H	0.143
8	H	0.143
9	H	0.147
10	H	0.147
11	H	0.170
12	H	0.170
13	H	0.179

	x	y	z	Total
	0.931	-0.989	0.000	1.358
CHELPG
AIM
ESP

<r²>	152.408
(<r²>)^1/2	12.345

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

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

States and conformations

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