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	hartrees
Energy at 0K	-286.436559
Energy at 298.15K	-286.445548
Nuclear repulsion energy	238.898047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3222	3050	4.06
2	A	3129	2962	32.71
3	A	3109	2943	32.20
4	A	3094	2929	7.41
5	A	1754	1660	121.89
6	A	1568	1484	2.74
7	A	1549	1466	1.19
8	A	1526	1445	14.00
9	A	1467	1389	25.58
10	A	1392	1318	16.00
11	A	1358	1286	0.44
12	A	1277	1209	114.48
13	A	1105	1046	0.36
14	A	984	931	29.03
15	A	976	924	29.44
16	A	945	894	44.26
17	A	897	849	24.09
18	A	761	720	8.32
19	A	671	635	3.86
20	A	348	329	8.03
21	A	3194	3023	32.23
22	A	3168	2999	6.45
23	A	3155	2986	6.59
24	A	1526	1444	13.78
25	A	1276	1208	0.13
26	A	1218	1153	0.69
27	A	1138	1078	0.57
28	A	1103	1044	6.04
29	A	854	809	0.02
30	A	591	560	6.97
31	A	243	230	16.04
32	A	137	130	1.60
33	A	108	102	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.336	2.142	0.000
C2	0.538	-1.531	0.000
C3	-0.995	-1.301	0.000
N4	-1.169	0.176	0.000
O5	1.096	-0.163	0.000
C6	0.000	0.702	0.000
H7	0.906	-2.038	0.892
H8	0.906	-2.038	-0.892
H9	-1.482	-1.720	0.883
H10	-1.482	-1.720	-0.883
H11	0.932	2.394	0.881
H12	0.932	2.394	-0.881
H13	-0.580	2.730	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6790	3.6917	2.4757	2.4278	1.4784	4.3123	4.3123	4.3589	4.3589	1.0933	1.0933	1.0883
C2	3.6790		1.5501	2.4142	1.4774	2.2976	1.0898	1.0898	2.2127	2.2127	4.0419	4.0419	4.4055
C3	3.6917	1.5501		1.4876	2.3808	2.2372	2.2252	2.2252	1.0921	1.0921	4.2595	4.2595	4.0526
N4	2.4757	2.4142	1.4876		2.2904	1.2818	3.1627	3.1627	2.1149	2.1149	3.1794	3.1794	2.6209
O5	2.4278	1.4774	2.3808	2.2904		1.3971	2.0848	2.0848	3.1385	3.1385	2.7097	2.7097	3.3440
C6	1.4784	2.2976	2.2372	1.2818	1.3971		3.0211	3.0211	2.9739	2.9739	2.1227	2.1227	2.1089
H7	4.3123	1.0898	2.2252	3.1627	2.0848	3.0211		1.7838	2.4089	2.9924	4.4320	4.7734	5.0734
H8	4.3123	1.0898	2.2252	3.1627	2.0848	3.0211	1.7838		2.9924	2.4089	4.7734	4.4320	5.0734
H9	4.3589	2.2127	1.0921	2.1149	3.1385	2.9739	2.4089	2.9924		1.7667	4.7697	5.0856	4.6254
H10	4.3589	2.2127	1.0921	2.1149	3.1385	2.9739	2.9924	2.4089	1.7667		5.0856	4.7697	4.6254
H11	1.0933	4.0419	4.2595	3.1794	2.7097	2.1227	4.4320	4.7734	4.7697	5.0856		1.7620	1.7823
H12	1.0933	4.0419	4.2595	3.1794	2.7097	2.1227	4.7734	4.4320	5.0856	4.7697	1.7620		1.7823
H13	1.0883	4.4055	4.0526	2.6209	3.3440	2.1089	5.0734	5.0734	4.6254	4.6254	1.7823	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.375	C1	C6	O5	115.171
C2	C3	N4	105.244	C2	C3	H9	112.590
C2	C3	H10	112.590	C2	O5	C6	106.097
C3	C2	O5	103.672	C3	C2	H7	113.752
C3	C2	H8	113.752	C3	N4	C6	107.533
N4	C3	H9	109.178	N4	C3	H10	109.178
N4	C6	O5	117.454	O5	C2	H7	107.643
O5	C2	H8	107.643	C6	C1	H11	110.367
C6	C1	H12	110.367	C6	C1	H13	109.563
H7	C2	H8	109.846	H9	C3	H10	107.970
H11	C1	H12	107.383	H11	C1	H13	109.565
H12	C1	H13	109.565

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

using model chemistry: mPW1PW91/6-31G

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	-0.521
2	C	-0.100
3	C	-0.264
4	N	-0.375
5	O	-0.526
6	C	0.398
7	H	0.193
8	H	0.193
9	H	0.197
10	H	0.197
11	H	0.201
12	H	0.201
13	H	0.207

	x	y	z	Total
	0.705	-1.179	0.000	1.373
CHELPG
AIM
ESP

	x	y	z
x	7.289	0.682	0.000
y	0.682	8.709	0.000
z	0.000	0.000	5.301

<r²>	150.516
(<r²>)^1/2	12.269

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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