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	hartrees
Energy at 0K	-284.958540
Energy at 298.15K	-284.967802
HF Energy	-284.958540
Nuclear repulsion energy	243.723271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	2976	9.64
2	A'	3210	2903	72.26
3	A'	3187	2883	52.25
4	A'	3182	2878	13.92
5	A'	1905	1723	237.08
6	A'	1662	1504	2.63
7	A'	1636	1480	0.37
8	A'	1593	1441	9.76
9	A'	1553	1405	51.60
10	A'	1512	1368	9.66
11	A'	1471	1331	20.61
12	A'	1365	1235	136.20
13	A'	1188	1074	8.77
14	A'	1134	1025	109.92
15	A'	1075	973	1.11
16	A'	1029	931	32.19
17	A'	990	896	16.56
18	A'	825	746	6.66
19	A'	700	633	2.47
20	A'	376	340	7.06
21	A"	3251	2941	55.94
22	A"	3235	2926	13.88
23	A"	3210	2904	9.98
24	A"	1596	1444	7.26
25	A"	1357	1228	0.01
26	A"	1328	1201	5.17
27	A"	1227	1110	0.18
28	A"	1165	1054	3.09
29	A"	899	813	1.07
30	A"	670	606	8.53
31	A"	261	236	11.36
32	A"	161	146	0.69
33	A"	74	67	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.336	2.118	0.000
C2	0.543	-1.488	0.000
C3	-0.983	-1.280	0.000
N4	-1.142	0.167	0.000
O5	1.054	-0.161	0.000
C6	0.000	0.668	0.000
H7	0.908	-1.998	0.879
H8	0.908	-1.998	-0.879
H9	-1.458	-1.708	0.873
H10	-1.458	-1.708	-0.873
H11	0.928	2.356	0.875
H12	0.928	2.356	-0.875
H13	-0.570	2.703	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6117	3.6453	2.4476	2.3898	1.4882	4.2475	4.2475	4.3153	4.3153	1.0829	1.0829	1.0777
C2	3.6117		1.5403	2.3622	1.4216	2.2233	1.0803	1.0803	2.1948	2.1948	3.9608	3.9608	4.3357
C3	3.6453	1.5403		1.4563	2.3245	2.1825	2.2058	2.2058	1.0821	1.0821	4.2002	4.2002	4.0045
N4	2.4476	2.3622	1.4563		2.2211	1.2474	3.1091	3.1091	2.0926	2.0926	3.1374	3.1374	2.5994
O5	2.3898	1.4216	2.3245	2.2211		1.3414	2.0416	2.0416	3.0772	3.0772	2.6678	2.6678	3.2922
C6	1.4882	2.2233	2.1825	1.2474	1.3414		2.9506	2.9506	2.9217	2.9217	2.1155	2.1155	2.1128
H7	4.2475	1.0803	2.2058	3.1091	2.0416	2.9506		1.7589	2.3844	2.9591	4.3539	4.6940	5.0053
H8	4.2475	1.0803	2.2058	3.1091	2.0416	2.9506	1.7589		2.9591	2.3844	4.6940	4.3539	5.0053
H9	4.3153	2.1948	1.0821	2.0926	3.0772	2.9217	2.3844	2.9591		1.7457	4.7132	5.0267	4.5835
H10	4.3153	2.1948	1.0821	2.0926	3.0772	2.9217	2.9591	2.3844	1.7457		5.0267	4.7132	4.5835
H11	1.0829	3.9608	4.2002	3.1374	2.6678	2.1155	4.3539	4.6940	4.7132	5.0267		1.7493	1.7687
H12	1.0829	3.9608	4.2002	3.1374	2.6678	2.1155	4.6940	4.3539	5.0267	4.7132	1.7493		1.7687
H13	1.0777	4.3357	4.0045	2.5994	3.2922	2.1128	5.0053	5.0053	4.5835	4.5835	1.7687	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.718	C1	C6	O5	115.151
C2	C3	N4	104.018	C2	C3	H9	112.463
C2	C3	H10	112.463	C2	O5	C6	107.121
C3	C2	O5	103.333	C3	C2	H7	113.484
C3	C2	H8	113.484	C3	N4	C6	107.398
N4	C3	H9	110.180	N4	C3	H10	110.180
N4	C6	O5	118.130	O5	C2	H7	108.609
O5	C2	H8	108.609	C6	C1	H11	109.729
C6	C1	H12	109.729	C6	C1	H13	109.816
H7	C2	H8	109.000	H9	C3	H10	107.536
H11	C1	H12	107.745	H11	C1	H13	109.896
H12	C1	H13	109.896

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

using model chemistry: HF/daug-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	-0.606
2	C	-0.169
3	C	-0.257
4	N	-1.481
5	O	-0.672
6	C	0.010
7	H	0.579
8	H	0.579
9	H	0.471
10	H	0.471
11	H	0.380
12	H	0.380
13	H	0.314

	x	y	z	Total
	1.110	-0.886	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	8.132	0.625	0.000
y	0.625	9.310	0.000
z	0.000	0.000	6.349

<r²>	146.417
(<r²>)^1/2	12.100

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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