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	hartrees
Energy at 0K	-52.681653
Energy at 298.15K	-52.690446
Nuclear repulsion energy	129.094279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3067	14.32
2	A	3071	2965	72.31
3	A	3065	2960	16.03
4	A	3052	2948	54.46
5	A	1733	1674	155.05
6	A	1524	1471	2.39
7	A	1498	1446	0.09
8	A	1478	1428	10.09
9	A	1418	1369	37.83
10	A	1371	1324	11.22
11	A	1334	1288	14.75
12	A	1237	1195	114.93
13	A	1077	1040	2.39
14	A	1008	973	96.16
15	A	973	939	0.37
16	A	940	908	25.77
17	A	899	868	22.35
18	A	743	718	5.78
19	A	650	628	2.74
20	A	338	327	6.11
21	A	3126	3019	24.74
22	A	3124	3017	66.64
23	A	3086	2980	11.47
24	A	1476	1425	10.68
25	A	1235	1193	0.02
26	A	1204	1162	1.29
27	A	1105	1067	0.04
28	A	1052	1016	3.58
29	A	813	785	0.01
30	A	581	561	4.29
31	A	233	225	12.98
32	A	133	128	0.96
33	A	67	64	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	2.151	0.000
C2	0.506	-1.529	0.000
C3	-1.041	-1.279	0.000
N4	-1.190	0.197	0.000
O5	1.076	-0.184	0.000
C6	0.000	0.684	0.000
H7	0.870	-2.053	0.899
H8	0.870	-2.053	-0.899
H9	-1.535	-1.704	0.891
H10	-1.535	-1.704	-0.891
H11	0.988	2.381	0.891
H12	0.988	2.381	-0.891
H13	-0.532	2.764	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6824	3.7124	2.5066	2.4363	1.5147	4.3265	4.3265	4.3949	4.3949	1.1034	1.1034	1.0990
C2	3.6824		1.5669	2.4205	1.4612	2.2710	1.1021	1.1021	2.2336	2.2336	4.0397	4.0397	4.4172
C3	3.7124	1.5669		1.4836	2.3831	2.2223	2.2490	2.2490	1.1037	1.1037	4.2787	4.2787	4.0750
N4	2.5066	2.4205	1.4836		2.2982	1.2865	3.1805	3.1805	2.1271	2.1271	3.2111	3.2111	2.6502
O5	2.4363	1.4612	2.3831	2.2982		1.3827	2.0840	2.0840	3.1494	3.1494	2.7170	2.7170	3.3581
C6	1.5147	2.2710	2.2223	1.2865	1.3827		3.0096	3.0096	2.9753	2.9753	2.1562	2.1562	2.1466
H7	4.3265	1.1021	2.2490	3.1805	2.0840	3.0096		1.7979	2.4301	3.0182	4.4355	4.7831	5.0967
H8	4.3265	1.1021	2.2490	3.1805	2.0840	3.0096	1.7979		3.0182	2.4301	4.7831	4.4355	5.0967
H9	4.3949	2.2336	1.1037	2.1271	3.1494	2.9753	2.4301	3.0182		1.7821	4.8009	5.1211	4.6646
H10	4.3949	2.2336	1.1037	2.1271	3.1494	2.9753	3.0182	2.4301	1.7821		5.1211	4.8009	4.6646
H11	1.1034	4.0397	4.2787	3.2111	2.7170	2.1562	4.4355	4.7831	4.8009	5.1211		1.7827	1.8034
H12	1.1034	4.0397	4.2787	3.2111	2.7170	2.1562	4.7831	4.4355	5.1211	4.8009	1.7827		1.8034
H13	1.0990	4.4172	4.0750	2.6502	3.3581	2.1466	5.0967	5.0967	4.6646	4.6646	1.8034	1.8034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.790	C1	C6	O5	114.390
C2	C3	N4	104.989	C2	C3	H9	112.358
C2	C3	H10	112.358	C2	O5	C6	105.954
C3	C2	O5	103.763	C3	C2	H7	113.705
C3	C2	H8	113.705	C3	N4	C6	106.474
N4	C3	H9	109.720	N4	C3	H10	109.720
N4	C6	O5	118.820	O5	C2	H7	107.963
O5	C2	H8	107.963	C6	C1	H11	109.893
C6	C1	H12	109.893	C6	C1	H13	109.399
H7	C2	H8	109.307	H9	C3	H10	107.669
H11	C1	H12	107.763	H11	C1	H13	109.937
H12	C1	H13	109.937

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

using model chemistry: B3LYP/CEP-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	-0.331
2	C	-0.151
3	C	-0.252
4	N	0.175
5	O	-0.138
6	C	-0.458
7	H	0.170
8	H	0.170
9	H	0.163
10	H	0.163
11	H	0.155
12	H	0.155
13	H	0.179

	x	y	z	Total
	0.931	-1.016	0.000	1.378
CHELPG
AIM
ESP

	x	y	z
x	7.664	0.707	0.000
y	0.707	9.087	0.000
z	0.000	0.000	5.416

<r²>	124.925
(<r²>)^1/2	11.177

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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