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	hartrees
Energy at 0K	-286.535614
Energy at 298.15K	-286.544527
Nuclear repulsion energy	240.931783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3070	4.17
2	A	3070	2961	56.74
3	A	3058	2949	9.95
4	A	3051	2943	40.53
5	A	1748	1686	152.79
6	A	1510	1457	4.09
7	A	1485	1432	0.43
8	A	1448	1397	10.10
9	A	1403	1353	57.93
10	A	1362	1314	9.68
11	A	1324	1277	9.96
12	A	1248	1203	88.52
13	A	1085	1047	4.67
14	A	1029	993	87.90
15	A	990	955	2.48
16	A	956	922	19.37
17	A	915	883	25.76
18	A	758	731	5.17
19	A	666	643	2.14
20	A	350	338	6.68
21	A	3128	3018	6.90
22	A	3124	3013	35.82
23	A	3086	2977	6.95
24	A	1448	1397	8.78
25	A	1237	1194	0.10
26	A	1207	1165	2.53
27	A	1111	1072	0.08
28	A	1045	1008	2.63
29	A	829	799	0.16
30	A	597	576	4.24
31	A	239	230	11.01
32	A	135	131	0.65
33	A	63	61	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.327	2.130	0.000
C2	0.548	-1.500	0.000
C3	-0.983	-1.291	0.000
N4	-1.165	0.163	0.000
O5	1.081	-0.157	0.000
C6	0.000	0.680	0.000
H7	0.923	-2.014	0.894
H8	0.923	-2.014	-0.894
H9	-1.468	-1.725	0.886
H10	-1.468	-1.725	-0.886
H11	0.925	2.383	0.886
H12	0.925	2.383	-0.886
H13	-0.599	2.712	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6365	3.6624	2.4684	2.4077	1.4864	4.2810	4.2810	4.3435	4.3435	1.0986	1.0986	1.0934
C2	3.6365		1.5446	2.3878	1.4449	2.2476	1.0978	1.0978	2.2136	2.2136	4.0004	4.0004	4.3650
C3	3.6624	1.5446		1.4654	2.3541	2.2018	2.2261	2.2261	1.0996	1.0996	4.2329	4.2329	4.0206
N4	2.4684	2.3878	1.4654		2.2686	1.2746	3.1469	3.1469	2.1076	2.1076	3.1750	3.1750	2.6105
O5	2.4077	1.4449	2.3541	2.2686		1.3666	2.0673	2.0673	3.1210	3.1210	2.6942	2.6942	3.3240
C6	1.4864	2.2476	2.2018	1.2746	1.3666		2.9848	2.9848	2.9536	2.9536	2.1309	2.1309	2.1183
H7	4.2810	1.0978	2.2261	3.1469	2.0673	2.9848		1.7889	2.4092	2.9954	4.3968	4.7435	5.0447
H8	4.2810	1.0978	2.2261	3.1469	2.0673	2.9848	1.7889		2.9954	2.4092	4.7435	4.3968	5.0447
H9	4.3435	2.2136	1.0996	2.1076	3.1210	2.9536	2.4092	2.9954		1.7711	4.7542	5.0735	4.6069
H10	4.3435	2.2136	1.0996	2.1076	3.1210	2.9536	2.9954	2.4092	1.7711		5.0735	4.7542	4.6069
H11	1.0986	4.0004	4.2329	3.1750	2.6942	2.1309	4.3968	4.7435	4.7542	5.0735		1.7717	1.7933
H12	1.0986	4.0004	4.2329	3.1750	2.6942	2.1309	4.7435	4.3968	5.0735	4.7542	1.7717		1.7933
H13	1.0934	4.3650	4.0206	2.6105	3.3240	2.1183	5.0447	5.0447	4.6069	4.6069	1.7933	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.598	C1	C6	O5	115.053
C2	C3	N4	104.956	C2	C3	H9	112.598
C2	C3	H10	112.598	C2	O5	C6	106.115
C3	C2	O5	103.843	C3	C2	H7	113.727
C3	C2	H8	113.727	C3	N4	C6	106.737
N4	C3	H9	109.687	N4	C3	H10	109.687
N4	C6	O5	118.348	O5	C2	H7	108.005
O5	C2	H8	108.005	C6	C1	H11	110.143
C6	C1	H12	110.143	C6	C1	H13	109.455
H7	C2	H8	109.121	H9	C3	H10	107.294
H11	C1	H12	107.485	H11	C1	H13	109.796
H12	C1	H13	109.796

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.597
2	C	1.110
3	C	0.690
4	N	-0.430
5	O	-0.693
6	C	0.193
7	H	-0.312
8	H	-0.312
9	H	-0.311
10	H	-0.311
11	H	-0.053
12	H	-0.053
13	H	-0.116

	x	y	z	Total
	1.020	-0.830	0.000	1.315
CHELPG
AIM
ESP

	x	y	z
x	8.944	0.586	0.000
y	0.586	10.443	0.000
z	0.000	0.000	6.807

<r²>	148.737
(<r²>)^1/2	12.196

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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