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	hartrees
Energy at 0K	-286.399652
Energy at 298.15K	-286.408604
HF Energy	-286.399652
Nuclear repulsion energy	242.276006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3058	3.55
2	A'	3071	2952	54.34
3	A'	3064	2945	7.67
4	A'	3055	2937	40.42
5	A'	1767	1698	154.72
6	A'	1527	1468	4.15
7	A'	1501	1443	0.33
8	A'	1471	1414	10.57
9	A'	1422	1366	61.19
10	A'	1382	1328	6.79
11	A'	1338	1286	8.35
12	A'	1264	1215	98.86
13	A'	1096	1053	3.71
14	A'	1044	1003	94.09
15	A'	998	959	0.75
16	A'	961	924	19.27
17	A'	927	891	21.55
18	A'	765	735	6.02
19	A'	673	647	2.06
20	A'	352	338	5.99
21	A"	3125	3004	6.18
22	A"	3118	2997	37.53
23	A"	3083	2963	5.55
24	A"	1469	1412	9.05
25	A"	1252	1204	0.05
26	A"	1222	1175	2.39
27	A"	1123	1079	0.03
28	A"	1062	1021	3.22
29	A"	833	801	0.16
30	A"	609	585	4.12
31	A"	240	231	10.36
32	A"	139	134	0.78
33	A"	61	59	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	2.117	0.000
C2	0.545	-1.489	0.000
C3	-0.985	-1.281	0.000
N4	-1.158	0.167	0.000
O5	1.073	-0.157	0.000
C6	0.000	0.672	0.000
H7	0.911	-2.007	0.887
H8	0.911	-2.007	-0.887
H9	-1.467	-1.714	0.879
H10	-1.467	-1.714	-0.879
H11	0.930	2.362	0.880
H12	0.930	2.362	-0.880
H13	-0.583	2.700	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6119	3.6450	2.4550	2.3908	1.4830	4.2576	4.2576	4.3228	4.3228	1.0911	1.0911	1.0860
C2	3.6119		1.5442	2.3752	1.4328	2.2283	1.0906	1.0906	2.2071	2.2071	3.9686	3.9686	4.3381
C3	3.6450	1.5442		1.4584	2.3451	2.1875	2.2158	2.2158	1.0918	1.0918	4.2088	4.2088	4.0018
N4	2.4550	2.3752	1.4584		2.2541	1.2634	3.1295	3.1295	2.0987	2.0987	3.1546	3.1546	2.5979
O5	2.3908	1.4328	2.3451	2.2541		1.3555	2.0583	2.0583	3.1058	3.1058	2.6718	2.6718	3.3019
C6	1.4830	2.2283	2.1875	1.2634	1.3555		2.9654	2.9654	2.9352	2.9352	2.1202	2.1202	2.1104
H7	4.2576	1.0906	2.2158	3.1295	2.0583	2.9654		1.7742	2.3959	2.9767	4.3689	4.7128	5.0176
H8	4.2576	1.0906	2.2158	3.1295	2.0583	2.9654	1.7742		2.9767	2.3959	4.7128	4.3689	5.0176
H9	4.3228	2.2071	1.0918	2.0987	3.1058	2.9352	2.3959	2.9767		1.7587	4.7278	5.0446	4.5866
H10	4.3228	2.2071	1.0918	2.0987	3.1058	2.9352	2.9767	2.3959	1.7587		5.0446	4.7278	4.5866
H11	1.0911	3.9686	4.2088	3.1546	2.6718	2.1202	4.3689	4.7128	4.7278	5.0446		1.7605	1.7823
H12	1.0911	3.9686	4.2088	3.1546	2.6718	2.1202	4.7128	4.3689	5.0446	4.7278	1.7605		1.7823
H13	1.0860	4.3381	4.0018	2.5979	3.3019	2.1104	5.0176	5.0176	4.5866	4.5866	1.7823	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.552	C1	C6	O5	114.694
C2	C3	N4	104.528	C2	C3	H9	112.573
C2	C3	H10	112.573	C2	O5	C6	106.072
C3	C2	O5	103.889	C3	C2	H7	113.357
C3	C2	H8	113.357	C3	N4	C6	106.756
N4	C3	H9	109.932	N4	C3	H10	109.932
N4	C6	O5	118.755	O5	C2	H7	108.551
O5	C2	H8	108.551	C6	C1	H11	109.975
C6	C1	H12	109.975	C6	C1	H13	109.502
H7	C2	H8	108.851	H9	C3	H10	107.298
H11	C1	H12	107.560	H11	C1	H13	109.903
H12	C1	H13	109.903

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

using model chemistry: HSEh1PBE/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	-0.265
2	C	-0.005
3	C	-0.078
4	N	-0.240
5	O	-0.250
6	C	0.172
7	H	0.081
8	H	0.081
9	H	0.084
10	H	0.084
11	H	0.108
12	H	0.108
13	H	0.120

	x	y	z	Total
	1.005	-0.815	0.000	1.294
CHELPG
AIM
ESP

	x	y	z
x	8.153	0.652	0.000
y	0.652	9.820	0.000
z	0.000	0.000	6.300

<r²>	147.228
(<r²>)^1/2	12.134

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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