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	hartrees
Energy at 0K	-286.534130
Energy at 298.15K	-286.543091
Nuclear repulsion energy	241.739038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3050	4.17
2	A	3103	2943	48.18
3	A	3094	2934	8.32
4	A	3085	2925	43.60
5	A	1790	1698	147.03
6	A	1562	1481	1.89
7	A	1535	1456	0.12
8	A	1510	1432	9.34
9	A	1450	1375	54.18
10	A	1406	1334	12.33
11	A	1363	1292	13.65
12	A	1282	1216	105.24
13	A	1111	1054	3.36
14	A	1062	1007	91.87
15	A	1008	956	1.12
16	A	971	921	19.49
17	A	934	886	18.03
18	A	769	729	5.61
19	A	674	639	2.74
20	A	351	332	5.94
21	A	3162	2998	7.11
22	A	3155	2991	43.09
23	A	3118	2957	8.07
24	A	1507	1429	9.95
25	A	1269	1203	0.04
26	A	1238	1174	1.43
27	A	1138	1079	0.01
28	A	1079	1023	4.51
29	A	843	800	0.23
30	A	601	570	5.79
31	A	240	228	10.71
32	A	142	135	1.06
33	A	78	74	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	2.121	0.000
C2	0.546	-1.494	0.000
C3	-0.985	-1.282	0.000
N4	-1.165	0.167	0.000
O5	1.076	-0.160	0.000
C6	0.000	0.673	0.000
H7	0.917	-2.010	0.889
H8	0.917	-2.010	-0.889
H9	-1.468	-1.716	0.881
H10	-1.468	-1.716	-0.881
H11	0.931	2.371	0.882
H12	0.931	2.371	-0.882
H13	-0.583	2.708	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6217	3.6498	2.4626	2.3988	1.4861	4.2659	4.2659	4.3303	4.3303	1.0937	1.0937	1.0889
C2	3.6217		1.5448	2.3848	1.4357	2.2352	1.0929	1.0929	2.2091	2.2091	3.9836	3.9836	4.3510
C3	3.6498	1.5448		1.4607	2.3460	2.1892	2.2221	2.2221	1.0949	1.0949	4.2184	4.2184	4.0099
N4	2.4626	2.3848	1.4607		2.2644	1.2700	3.1412	3.1412	2.1018	2.1018	3.1667	3.1667	2.6060
O5	2.3988	1.4357	2.3460	2.2644		1.3607	2.0586	2.0586	3.1095	3.1095	2.6844	2.6844	3.3131
C6	1.4861	2.2352	2.1892	1.2700	1.3607		2.9718	2.9718	2.9397	2.9397	2.1279	2.1279	2.1165
H7	4.2659	1.0929	2.2221	3.1412	2.0586	2.9718		1.7780	2.4033	2.9848	4.3814	4.7256	5.0299
H8	4.2659	1.0929	2.2221	3.1412	2.0586	2.9718	1.7780		2.9848	2.4033	4.7256	4.3814	5.0299
H9	4.3303	2.2091	1.0949	2.1018	3.1095	2.9397	2.4033	2.9848		1.7623	4.7398	5.0570	4.5970
H10	4.3303	2.2091	1.0949	2.1018	3.1095	2.9397	2.9848	2.4033	1.7623		5.0570	4.7398	4.5970
H11	1.0937	3.9836	4.2184	3.1667	2.6844	2.1279	4.3814	4.7256	4.7398	5.0570		1.7631	1.7844
H12	1.0937	3.9836	4.2184	3.1667	2.6844	2.1279	4.7256	4.3814	5.0570	4.7398	1.7631		1.7844
H13	1.0889	4.3510	4.0099	2.6060	3.3131	2.1165	5.0299	5.0299	4.5970	4.5970	1.7844	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.463	C1	C6	O5	114.771
C2	C3	N4	104.988	C2	C3	H9	112.505
C2	C3	H10	112.505	C2	O5	C6	106.096
C3	C2	O5	103.769	C3	C2	H7	113.688
C3	C2	H8	113.688	C3	N4	C6	106.380
N4	C3	H9	109.831	N4	C3	H10	109.831
N4	C6	O5	118.767	O5	C2	H7	108.237
O5	C2	H8	108.237	C6	C1	H11	110.215
C6	C1	H12	110.215	C6	C1	H13	109.595
H7	C2	H8	108.860	H9	C3	H10	107.179
H11	C1	H12	107.417	H11	C1	H13	109.685
H12	C1	H13	109.685

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	-0.590
2	C	-0.108
3	C	-0.241
4	N	-0.456
5	O	-0.487
6	C	0.526
7	H	0.183
8	H	0.183
9	H	0.186
10	H	0.186
11	H	0.203
12	H	0.203
13	H	0.214

	x	y	z	Total
	0.991	-0.904	0.000	1.341
CHELPG
AIM
ESP

<r²>	147.445
(<r²>)^1/2	12.143

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-)