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	hartrees
Energy at 0K	-286.292837
Energy at 298.15K	-286.301738
HF Energy	-286.010564
Nuclear repulsion energy	240.635134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3050	5.27
2	A'	3112	2954	46.22
3	A'	3099	2942	9.49
4	A'	3094	2937	40.47
5	A'	1755	1665	122.27
6	A'	1576	1496	0.73
7	A'	1552	1473	0.30
8	A'	1529	1451	9.37
9	A'	1459	1385	29.88
10	A'	1407	1335	16.96
11	A'	1366	1297	13.98
12	A'	1275	1210	107.79
13	A'	1103	1047	0.94
14	A'	1027	975	92.55
15	A'	995	945	0.16
16	A'	964	915	24.92
17	A'	918	872	19.23
18	A'	761	723	5.97
19	A'	667	633	2.87
20	A'	350	332	5.63
21	A"	3164	3003	21.48
22	A"	3164	3003	31.70
23	A"	3129	2970	7.93
24	A"	1525	1447	8.50
25	A"	1274	1209	0.09
26	A"	1236	1174	1.45
27	A"	1144	1086	0.01
28	A"	1089	1033	3.20
29	A"	849	805	0.43
30	A"	593	563	6.16
31	A"	239	227	10.25
32	A"	141	134	1.01
33	A"	58	55	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	2.129	0.000
C2	0.547	-1.500	0.000
C3	-0.994	-1.287	0.000
N4	-1.170	0.170	0.000
O5	1.080	-0.161	0.000
C6	0.000	0.675	0.000
H7	0.915	-2.019	0.889
H8	0.915	-2.019	-0.889
H9	-1.477	-1.719	0.881
H10	-1.477	-1.719	-0.881
H11	0.939	2.375	0.882
H12	0.939	2.375	-0.882
H13	-0.574	2.716	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6346	3.6674	2.4742	2.4057	1.4930	4.2805	4.2805	4.3464	4.3464	1.0933	1.0933	1.0887
C2	3.6346		1.5555	2.3956	1.4417	2.2432	1.0928	1.0928	2.2183	2.2183	3.9932	3.9932	4.3631
C3	3.6674	1.5555		1.4678	2.3603	2.1996	2.2291	2.2291	1.0941	1.0941	4.2333	4.2333	4.0251
N4	2.4742	2.3956	1.4678		2.2750	1.2746	3.1513	3.1513	2.1074	2.1074	3.1759	3.1759	2.6148
O5	2.4057	1.4417	2.3603	2.2750		1.3663	2.0666	2.0666	3.1219	3.1219	2.6881	2.6881	3.3192
C6	1.4930	2.2432	2.1996	1.2746	1.3663		2.9811	2.9811	2.9483	2.9483	2.1324	2.1324	2.1203
H7	4.2805	1.0928	2.2291	3.1513	2.0666	2.9811		1.7770	2.4105	2.9905	4.3938	4.7372	5.0431
H8	4.2805	1.0928	2.2291	3.1513	2.0666	2.9811	1.7770		2.9905	2.4105	4.7372	4.3938	5.0431
H9	4.3464	2.2183	1.0941	2.1074	3.1219	2.9483	2.4105	2.9905		1.7627	4.7536	5.0702	4.6115
H10	4.3464	2.2183	1.0941	2.1074	3.1219	2.9483	2.9905	2.4105	1.7627		5.0702	4.7536	4.6115
H11	1.0933	3.9932	4.2333	3.1759	2.6881	2.1324	4.3938	4.7372	4.7536	5.0702		1.7644	1.7850
H12	1.0933	3.9932	4.2333	3.1759	2.6881	2.1324	4.7372	4.3938	5.0702	4.7536	1.7644		1.7850
H13	1.0887	4.3631	4.0251	2.6148	3.3192	2.1203	5.0431	5.0431	4.6115	4.6115	1.7850	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.584	C1	C6	O5	114.496
C2	C3	N4	104.782	C2	C3	H9	112.529
C2	C3	H10	112.529	C2	O5	C6	106.013
C3	C2	O5	103.840	C3	C2	H7	113.491
C3	C2	H8	113.491	C3	N4	C6	106.445
N4	C3	H9	109.835	N4	C3	H10	109.835
N4	C6	O5	118.919	O5	C2	H7	108.461
O5	C2	H8	108.461	C6	C1	H11	110.120
C6	C1	H12	110.120	C6	C1	H13	109.433
H7	C2	H8	108.791	H9	C3	H10	107.322
H11	C1	H12	107.582	H11	C1	H13	109.782
H12	C1	H13	109.782

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

using model chemistry: B2PLYP/6-31G*

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	-0.526
2	C	-0.047
3	C	-0.184
4	N	-0.489
5	O	-0.551
6	C	0.560
7	H	0.167
8	H	0.167
9	H	0.168
10	H	0.168
11	H	0.185
12	H	0.185
13	H	0.196

	x	y	z
x	7.248	0.641	0.000
y	0.641	8.651	0.000
z	0.000	0.000	5.466

<r²>	148.799
(<r²>)^1/2	12.198

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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