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	hartrees
Energy at 0K	-284.964759
Energy at 298.15K	-284.974036
HF Energy	-284.964759
Nuclear repulsion energy	243.771952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	2984	9.93
2	A'	3212	2911	71.26
3	A'	3189	2891	55.05
4	A'	3184	2886	14.41
5	A'	1909	1731	235.00
6	A'	1663	1508	2.49
7	A'	1637	1484	0.33
8	A'	1594	1445	9.39
9	A'	1553	1408	52.29
10	A'	1513	1371	8.63
11	A'	1472	1334	21.89
12	A'	1366	1238	136.18
13	A'	1188	1077	8.68
14	A'	1134	1028	110.71
15	A'	1076	975	1.05
16	A'	1029	933	32.15
17	A'	991	898	16.34
18	A'	826	749	6.99
19	A'	701	635	2.57
20	A'	376	341	6.81
21	A"	3254	2949	58.95
22	A"	3238	2935	14.32
23	A"	3212	2912	10.75
24	A"	1596	1446	7.43
25	A"	1357	1230	0.01
26	A"	1329	1205	4.66
27	A"	1228	1113	0.18
28	A"	1164	1055	2.93
29	A"	900	816	1.15
30	A"	670	608	8.32
31	A"	261	237	11.15
32	A"	161	146	0.73
33	A"	78	70	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.335	2.120	0.000
C2	0.538	-1.493	0.000
C3	-0.979	-1.281	0.000
N4	-1.137	0.169	0.000
O5	1.052	-0.163	0.000
C6	0.000	0.673	0.000
H7	0.904	-1.998	0.880
H8	0.904	-1.998	-0.880
H9	-1.453	-1.709	0.873
H10	-1.453	-1.709	-0.873
H11	0.927	2.357	0.874
H12	0.927	2.357	-0.874
H13	-0.569	2.707	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6188	3.6462	2.4439	2.3926	1.4857	4.2496	4.2496	4.3150	4.3150	1.0822	1.0822	1.0778
C2	3.6188		1.5311	2.3597	1.4265	2.2313	1.0790	1.0790	2.1842	2.1842	3.9674	3.9674	4.3432
C3	3.6462	1.5311		1.4592	2.3185	2.1854	2.1984	2.1984	1.0818	1.0818	4.1994	4.1994	4.0090
N4	2.4439	2.3597	1.4592		2.2142	1.2438	3.1046	3.1046	2.0952	2.0952	3.1325	3.1325	2.6003
O5	2.3926	1.4265	2.3185	2.2142		1.3431	2.0412	2.0412	3.0705	3.0705	2.6700	2.6700	3.2956
C6	1.4857	2.2313	2.1854	1.2438	1.3431		2.9537	2.9537	2.9232	2.9232	2.1122	2.1122	2.1123
H7	4.2496	1.0790	2.1984	3.1046	2.0412	2.9537		1.7606	2.3742	2.9516	4.3555	4.6956	5.0081
H8	4.2496	1.0790	2.1984	3.1046	2.0412	2.9537	1.7606		2.9516	2.3742	4.6956	4.3555	5.0081
H9	4.3150	2.1842	1.0818	2.0952	3.0705	2.9232	2.3742	2.9516		1.7466	4.7114	5.0250	4.5871
H10	4.3150	2.1842	1.0818	2.0952	3.0705	2.9232	2.9516	2.3742	1.7466		5.0250	4.7114	4.5871
H11	1.0822	3.9674	4.1994	3.1325	2.6700	2.1122	4.3555	4.6956	4.7114	5.0250		1.7485	1.7679
H12	1.0822	3.9674	4.1994	3.1325	2.6700	2.1122	4.6956	4.3555	5.0250	4.7114	1.7485		1.7679
H13	1.0778	4.3432	4.0090	2.6003	3.2956	2.1123	5.0081	5.0081	4.5871	4.5871	1.7679	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.891	C1	C6	O5	115.427
C2	C3	N4	104.185	C2	C3	H9	112.288
C2	C3	H10	112.288	C2	O5	C6	107.310
C3	C2	O5	103.188	C3	C2	H7	113.635
C3	C2	H8	113.635	C3	N4	C6	107.635
N4	C3	H9	110.207	N4	C3	H10	110.207
N4	C6	O5	117.682	O5	C2	H7	108.318
O5	C2	H8	108.318	C6	C1	H11	109.679
C6	C1	H12	109.679	C6	C1	H13	109.959
H7	C2	H8	109.341	H9	C3	H10	107.665
H11	C1	H12	107.768	H11	C1	H13	109.862
H12	C1	H13	109.862

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

using model chemistry: HF/Def2TZVPP

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	-0.190
2	C	0.119
3	C	0.079
4	N	-0.392
5	O	-0.398
6	C	0.348
7	H	0.048
8	H	0.048
9	H	0.043
10	H	0.043
11	H	0.075
12	H	0.075
13	H	0.103

	x	y	z	Total
	1.098	-0.887	0.000	1.411
CHELPG
AIM
ESP

<r²>	146.333
(<r²>)^1/2	12.097

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

using model chemistry: HF/Def2TZVPP

States and conformations

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