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	hartrees
Energy at 0K	-286.607721
Energy at 298.15K	-286.616659
HF Energy	-286.607721
Nuclear repulsion energy	241.961311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3046	4.41
2	A'	3094	2955	51.59
3	A'	3083	2944	37.17
4	A'	3072	2934	8.18
5	A'	1778	1698	170.76
6	A'	1546	1476	4.16
7	A'	1521	1452	0.31
8	A'	1483	1416	10.16
9	A'	1435	1371	55.74
10	A'	1391	1328	12.27
11	A'	1360	1298	6.05
12	A'	1274	1217	115.20
13	A'	1104	1054	2.98
14	A'	1046	999	96.54
15	A'	1005	960	0.75
16	A'	964	920	23.93
17	A'	929	887	22.21
18	A'	771	736	4.85
19	A'	673	643	1.83
20	A'	360	344	6.28
21	A"	3147	3005	40.29
22	A"	3140	2999	6.99
23	A"	3117	2977	3.60
24	A"	1487	1420	11.04
25	A"	1259	1202	0.29
26	A"	1233	1178	2.14
27	A"	1137	1085	0.04
28	A"	1072	1024	2.80
29	A"	849	811	0.18
30	A"	605	578	5.06
31	A"	245	234	11.54
32	A"	117	111	1.03
33	A"	59	57	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	2.125	0.000
C2	0.542	-1.500	0.000
C3	-0.983	-1.287	0.000
N4	-1.157	0.170	0.000
O5	1.072	-0.160	0.000
C6	0.000	0.678	0.000
H7	0.910	-2.012	0.889
H8	0.910	-2.012	-0.889
H9	-1.463	-1.716	0.881
H10	-1.463	-1.716	-0.881
H11	0.929	2.370	0.881
H12	0.929	2.370	-0.881
H13	-0.582	2.709	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6309	3.6570	2.4589	2.4010	1.4849	4.2698	4.2698	4.3309	4.3309	1.0910	1.0910	1.0868
C2	3.6309		1.5399	2.3822	1.4412	2.2445	1.0898	1.0898	2.2004	2.2004	3.9882	3.9882	4.3567
C3	3.6570	1.5399		1.4667	2.3438	2.1969	2.2135	2.2135	1.0912	1.0912	4.2194	4.2194	4.0158
N4	2.4589	2.3822	1.4667		2.2533	1.2638	3.1337	3.1337	2.1037	2.1037	3.1572	3.1572	2.6037
O5	2.4010	1.4412	2.3438	2.2533		1.3607	2.0604	2.0604	3.1021	3.1021	2.6831	2.6831	3.3118
C6	1.4849	2.2445	2.1969	1.2638	1.3607		2.9752	2.9752	2.9406	2.9406	2.1219	2.1219	2.1129
H7	4.2698	1.0898	2.2135	3.1337	2.0604	2.9752		1.7786	2.3910	2.9751	4.3817	4.7259	5.0300
H8	4.2698	1.0898	2.2135	3.1337	2.0604	2.9752	1.7786		2.9751	2.3910	4.7259	4.3817	5.0300
H9	4.3309	2.2004	1.0912	2.1037	3.1021	2.9406	2.3910	2.9751		1.7622	4.7344	5.0518	4.5971
H10	4.3309	2.2004	1.0912	2.1037	3.1021	2.9406	2.9751	2.3910	1.7622		5.0518	4.7344	4.5971
H11	1.0910	3.9882	4.2194	3.1572	2.6831	2.1219	4.3817	4.7259	4.7344	5.0518		1.7628	1.7815
H12	1.0910	3.9882	4.2194	3.1572	2.6831	2.1219	4.7259	4.3817	5.0518	4.7344	1.7628		1.7815
H13	1.0868	4.3567	4.0158	2.6037	3.3118	2.1129	5.0300	5.0300	4.5971	4.5971	1.7815	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.721	C1	C6	O5	115.007
C2	C3	N4	104.779	C2	C3	H9	112.384
C2	C3	H10	112.384	C2	O5	C6	106.429
C3	C2	O5	103.614	C3	C2	H7	113.540
C3	C2	H8	113.540	C3	N4	C6	106.906
N4	C3	H9	109.787	N4	C3	H10	109.787
N4	C6	O5	118.272	O5	C2	H7	108.187
O5	C2	H8	108.187	C6	C1	H11	109.981
C6	C1	H12	109.981	C6	C1	H13	109.518
H7	C2	H8	109.375	H9	C3	H10	107.694
H11	C1	H12	107.782	H11	C1	H13	109.779
H12	C1	H13	109.779

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

using model chemistry: wB97X-D/TZVP

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	-0.409
2	C	-0.085
3	C	-0.240
4	N	-0.130
5	O	-0.203
6	C	0.095
7	H	0.127
8	H	0.127
9	H	0.137
10	H	0.137
11	H	0.143
12	H	0.143
13	H	0.157

	x	y	z	Total
	0.984	-1.009	0.000	1.409
CHELPG
AIM
ESP

	x	y	z
x	8.199	0.643	0.000
y	0.643	9.411	0.000
z	0.000	0.000	6.342

<r²>	147.662
(<r²>)^1/2	12.152

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

using model chemistry: wB97X-D/TZVP

States and conformations

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