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	hartrees
Energy at 0K	-286.355777
Energy at 298.15K	-286.364538
Nuclear repulsion energy	240.060074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	3077	3.88
2	A	2985	2964	16.36
3	A	2983	2962	47.54
4	A	2968	2947	42.14
5	A	1681	1670	127.36
6	A	1473	1463	2.68
7	A	1450	1440	0.51
8	A	1426	1416	11.21
9	A	1364	1354	41.26
10	A	1325	1316	11.73
11	A	1283	1274	7.61
12	A	1207	1199	89.76
13	A	1045	1038	2.79
14	A	967	961	83.35
15	A	949	942	0.74
16	A	921	915	22.02
17	A	881	875	22.74
18	A	732	727	5.52
19	A	650	645	1.65
20	A	341	338	5.72
21	A	3040	3019	6.79
22	A	3027	3006	38.58
23	A	2991	2970	5.52
24	A	1423	1413	8.72
25	A	1207	1198	0.11
26	A	1173	1164	1.73
27	A	1080	1073	0.02
28	A	1023	1016	2.56
29	A	804	798	0.07
30	A	581	577	3.05
31	A	230	229	9.99
32	A	129	128	0.72
33	A	58	58	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.332	2.132	0.000
C2	0.544	-1.508	0.000
C3	-0.990	-1.291	0.000
N4	-1.171	0.169	0.000
O5	1.090	-0.158	0.000
C6	0.000	0.681	0.000
H7	0.918	-2.025	0.894
H8	0.918	-2.025	-0.894
H9	-1.478	-1.726	0.885
H10	-1.478	-1.726	-0.885
H11	0.933	2.386	0.885
H12	0.933	2.386	-0.885
H13	-0.590	2.719	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6460	3.6697	2.4724	2.4121	1.4887	4.2922	4.2922	4.3524	4.3524	1.0991	1.0991	1.0937
C2	3.6460		1.5493	2.3992	1.4560	2.2553	1.0986	1.0986	2.2181	2.2181	4.0119	4.0119	4.3768
C3	3.6697	1.5493		1.4719	2.3686	2.2066	2.2310	2.2310	1.1003	1.1003	4.2428	4.2428	4.0305
N4	2.4724	2.3992	1.4719		2.2850	1.2782	3.1591	3.1591	2.1142	2.1142	3.1818	3.1818	2.6154
O5	2.4121	1.4560	2.3686	2.2850		1.3754	2.0773	2.0773	3.1362	3.1362	2.6980	2.6980	3.3321
C6	1.4887	2.2553	2.2066	1.2782	1.3754		2.9940	2.9940	2.9598	2.9598	2.1355	2.1355	2.1223
H7	4.2922	1.0986	2.2310	3.1591	2.0773	2.9940		1.7888	2.4142	2.9993	4.4109	4.7562	5.0580
H8	4.2922	1.0986	2.2310	3.1591	2.0773	2.9940	1.7888		2.9993	2.4142	4.7562	4.4109	5.0580
H9	4.3524	2.2181	1.1003	2.1142	3.1362	2.9598	2.4142	2.9993		1.7705	4.7665	5.0845	4.6187
H10	4.3524	2.2181	1.1003	2.1142	3.1362	2.9598	2.9993	2.4142	1.7705		5.0845	4.7665	4.6187
H11	1.0991	4.0119	4.2428	3.1818	2.6980	2.1355	4.4109	4.7562	4.7665	5.0845		1.7695	1.7928
H12	1.0991	4.0119	4.2428	3.1818	2.6980	2.1355	4.7562	4.4109	5.0845	4.7665	1.7695		1.7928
H13	1.0937	4.3768	4.0305	2.6154	3.3321	2.1223	5.0580	5.0580	4.6187	4.6187	1.7928	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.485	C1	C6	O5	114.683
C2	C3	N4	105.121	C2	C3	H9	112.575
C2	C3	H10	112.575	C2	O5	C6	105.564
C3	C2	O5	103.981	C3	C2	H7	113.737
C3	C2	H8	113.737	C3	N4	C6	106.502
N4	C3	H9	109.715	N4	C3	H10	109.715
N4	C6	O5	118.833	O5	C2	H7	107.994
O5	C2	H8	107.994	C6	C1	H11	110.317
C6	C1	H12	110.317	C6	C1	H13	109.591
H7	C2	H8	108.998	H9	C3	H10	107.130
H11	C1	H12	107.212	H11	C1	H13	109.686
H12	C1	H13	109.686

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.267
2	C	-0.009
3	C	-0.075
4	N	-0.215
5	O	-0.226
6	C	0.150
7	H	0.077
8	H	0.077
9	H	0.078
10	H	0.078
11	H	0.107
12	H	0.107
13	H	0.117

	x	y	z	Total
	0.965	-0.793	0.000	1.249
CHELPG
AIM
ESP

	x	y	z
x	8.526	0.651	0.000
y	0.651	10.443	0.000
z	0.000	0.000	6.530

<r²>	149.569
(<r²>)^1/2	12.230

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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