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	hartrees
Energy at 0K	-286.543088
Energy at 298.15K	-286.552052
Nuclear repulsion energy	241.767740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3059	3.67
2	A	3094	2944	49.54
3	A	3090	2940	6.96
4	A	3077	2928	42.71
5	A	1789	1702	148.11
6	A	1546	1471	2.39
7	A	1518	1444	0.08
8	A	1492	1419	8.48
9	A	1439	1369	62.95
10	A	1395	1328	8.66
11	A	1352	1287	12.85
12	A	1276	1214	100.40
13	A	1106	1052	4.02
14	A	1060	1008	91.71
15	A	1005	956	1.19
16	A	966	919	18.09
17	A	932	887	17.84
18	A	768	731	5.62
19	A	674	641	2.73
20	A	350	333	6.08
21	A	3161	3008	6.52
22	A	3147	2994	41.71
23	A	3113	2962	7.05
24	A	1490	1417	9.57
25	A	1259	1198	0.04
26	A	1231	1171	1.41
27	A	1129	1074	0.00
28	A	1068	1016	4.47
29	A	839	799	0.19
30	A	600	571	5.73
31	A	240	228	10.82
32	A	142	136	1.07
33	A	76	73	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	2.121	0.000
C2	0.546	-1.494	0.000
C3	-0.984	-1.282	0.000
N4	-1.165	0.168	0.000
O5	1.076	-0.159	0.000
C6	0.000	0.674	0.000
H7	0.916	-2.011	0.889
H8	0.916	-2.011	-0.889
H9	-1.467	-1.717	0.880
H10	-1.467	-1.717	-0.880
H11	0.931	2.370	0.881
H12	0.931	2.370	-0.881
H13	-0.583	2.706	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6214	3.6492	2.4618	2.3982	1.4852	4.2666	4.2666	4.3301	4.3301	1.0927	1.0927	1.0878
C2	3.6214		1.5446	2.3849	1.4362	2.2355	1.0927	1.0927	2.2080	2.2080	3.9815	3.9815	4.3495
C3	3.6492	1.5446		1.4608	2.3460	2.1894	2.2209	2.2209	1.0944	1.0944	4.2161	4.2161	4.0082
N4	2.4618	2.3849	1.4608		2.2644	1.2700	3.1412	3.1412	2.1023	2.1023	3.1646	3.1646	2.6042
O5	2.3982	1.4362	2.3460	2.2644		1.3608	2.0601	2.0601	3.1093	3.1093	2.6819	2.6819	3.3113
C6	1.4852	2.2355	2.1894	1.2700	1.3608		2.9728	2.9728	2.9401	2.9401	2.1255	2.1255	2.1145
H7	4.2666	1.0927	2.2209	3.1412	2.0601	2.9728		1.7771	2.4010	2.9823	4.3808	4.7246	5.0290
H8	4.2666	1.0927	2.2209	3.1412	2.0601	2.9728	1.7771		2.9823	2.4010	4.7246	4.3808	5.0290
H9	4.3301	2.2080	1.0944	2.1023	3.1093	2.9401	2.4010	2.9823		1.7608	4.7383	5.0550	4.5960
H10	4.3301	2.2080	1.0944	2.1023	3.1093	2.9401	2.9823	2.4010	1.7608		5.0550	4.7383	4.5960
H11	1.0927	3.9815	4.2161	3.1646	2.6819	2.1255	4.3808	4.7246	4.7383	5.0550		1.7616	1.7836
H12	1.0927	3.9815	4.2161	3.1646	2.6819	2.1255	4.7246	4.3808	5.0550	4.7383	1.7616		1.7836
H13	1.0878	4.3495	4.0082	2.6042	3.3113	2.1145	5.0290	5.0290	4.5960	4.5960	1.7836	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.463	C1	C6	O5	114.774
C2	C3	N4	105.000	C2	C3	H9	112.469
C2	C3	H10	112.469	C2	O5	C6	106.092
C3	C2	O5	103.764	C3	C2	H7	113.626
C3	C2	H8	113.626	C3	N4	C6	106.379
N4	C3	H9	109.896	N4	C3	H10	109.896
N4	C6	O5	118.764	O5	C2	H7	108.336
O5	C2	H8	108.336	C6	C1	H11	110.147
C6	C1	H12	110.147	C6	C1	H13	109.563
H7	C2	H8	108.814	H9	C3	H10	107.116
H11	C1	H12	107.430	H11	C1	H13	109.764
H12	C1	H13	109.764

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	-0.449
2	C	-0.022
3	C	-0.153
4	N	-0.468
5	O	-0.497
6	C	0.509
7	H	0.143
8	H	0.143
9	H	0.147
10	H	0.147
11	H	0.164
12	H	0.164
13	H	0.172

<r²>	147.383
(<r²>)^1/2	12.140

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-)