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	hartrees
Energy at 0K	-286.529833
Energy at 298.15K	-286.538565
Nuclear repulsion energy	237.851704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3077	5.80
2	A	2984	2978	56.79
3	A	2971	2966	13.60
4	A	2965	2960	42.85
5	A	1649	1646	128.08
6	A	1470	1467	1.80
7	A	1450	1447	0.35
8	A	1415	1412	11.22
9	A	1356	1353	20.18
10	A	1310	1307	15.98
11	A	1277	1275	10.30
12	A	1185	1183	91.31
13	A	1032	1030	0.93
14	A	933	931	21.76
15	A	922	920	45.73
16	A	904	902	41.67
17	A	857	855	30.56
18	A	723	722	5.20
19	A	635	634	1.42
20	A	340	340	6.68
21	A	3034	3028	39.74
22	A	3025	3020	8.93
23	A	2993	2987	8.55
24	A	1415	1412	7.72
25	A	1201	1199	0.22
26	A	1161	1159	2.03
27	A	1081	1079	0.10
28	A	1019	1017	1.68
29	A	806	804	0.18
30	A	572	571	3.68
31	A	230	229	10.71
32	A	127	127	0.61
33	A	70	70	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.336	2.154	0.000
C2	0.547	-1.528	0.000
C3	-0.999	-1.305	0.000
N4	-1.178	0.172	0.000
O5	1.099	-0.161	0.000
C6	0.000	0.692	0.000
H7	0.925	-2.040	0.902
H8	0.925	-2.040	-0.902
H9	-1.491	-1.735	0.893
H10	-1.491	-1.735	-0.893
H11	0.939	2.409	0.891
H12	0.939	2.409	-0.891
H13	-0.594	2.743	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6883	3.7075	2.4943	2.4373	1.5003	4.3305	4.3305	4.3882	4.3882	1.1058	1.1058	1.1004
C2	3.6883		1.5618	2.4222	1.4752	2.2864	1.1041	1.1041	2.2341	2.2341	4.0563	4.0563	4.4208
C3	3.7075	1.5618		1.4877	2.3902	2.2326	2.2491	2.2491	1.1061	1.1061	4.2831	4.2831	4.0680
N4	2.4943	2.4222	1.4877		2.3021	1.2880	3.1835	3.1835	2.1283	2.1283	3.2066	3.2066	2.6366
O5	2.4373	1.4752	2.3902	2.3021		1.3912	2.0921	2.0921	3.1599	3.1599	2.7249	2.7249	3.3611
C6	1.5003	2.2864	2.2326	1.2880	1.3912		3.0223	3.0223	2.9845	2.9845	2.1508	2.1508	2.1353
H7	4.3305	1.1041	2.2491	3.1835	2.0921	3.0223		1.8038	2.4358	3.0254	4.4498	4.7975	5.0991
H8	4.3305	1.1041	2.2491	3.1835	2.0921	3.0223	1.8038		3.0254	2.4358	4.7975	4.4498	5.0991
H9	4.3882	2.2341	1.1061	2.1283	3.1599	2.9845	2.4358	3.0254		1.7851	4.8038	5.1243	4.6531
H10	4.3882	2.2341	1.1061	2.1283	3.1599	2.9845	3.0254	2.4358	1.7851		5.1243	4.8038	4.6531
H11	1.1058	4.0563	4.2831	3.2066	2.7249	2.1508	4.4498	4.7975	4.8038	5.1243		1.7824	1.8037
H12	1.1058	4.0563	4.2831	3.2066	2.7249	2.1508	4.7975	4.4498	5.1243	4.8038	1.7824		1.8037
H13	1.1004	4.4208	4.0680	2.6366	3.3611	2.1353	5.0991	5.0991	4.6531	4.6531	1.8037	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.737	C1	C6	O5	114.846
C2	C3	N4	105.155	C2	C3	H9	112.619
C2	C3	H10	112.619	C2	O5	C6	105.777
C3	C2	O5	103.781	C3	C2	H7	113.951
C3	C2	H8	113.951	C3	N4	C6	106.871
N4	C3	H9	109.398	N4	C3	H10	109.398
N4	C6	O5	118.417	O5	C2	H7	107.538
O5	C2	H8	107.538	C6	C1	H11	110.315
C6	C1	H12	110.315	C6	C1	H13	109.419
H7	C2	H8	109.540	H9	C3	H10	107.594
H11	C1	H12	107.406	H11	C1	H13	109.680
H12	C1	H13	109.680

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.125
2	C	1.548
3	C	1.117
4	N	-0.272
5	O	-0.605
6	C	0.030
7	H	-0.538
8	H	-0.538
9	H	-0.538
10	H	-0.538
11	H	-0.244
12	H	-0.244
13	H	-0.302

	x	y	z	Total
	0.937	-0.867	0.000	1.276
CHELPG
AIM
ESP

	x	y	z
x	9.593	0.570	0.000
y	0.570	11.248	0.000
z	0.000	0.000	7.192

<r²>	152.493
(<r²>)^1/2	12.349

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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