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	hartrees
Energy at 0K	-284.933059
Energy at 298.15K	-284.942018
HF Energy	-284.933059
Nuclear repulsion energy	238.353472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3043	2.03
2	A'	3137	2973	25.41
3	A'	3127	2964	27.54
4	A'	3098	2937	3.96
5	A'	1744	1653	105.05
6	A'	1581	1498	2.13
7	A'	1557	1476	1.59
8	A'	1540	1459	14.69
9	A'	1467	1391	27.60
10	A'	1383	1311	13.59
11	A'	1343	1273	1.73
12	A'	1260	1194	120.24
13	A'	1103	1045	1.05
14	A'	988	937	55.79
15	A'	944	895	3.50
16	A'	926	877	39.56
17	A'	886	840	15.50
18	A'	757	718	10.65
19	A'	663	628	3.63
20	A'	335	318	6.35
21	A"	3197	3030	30.71
22	A"	3172	3007	0.13
23	A"	3161	2996	4.03
24	A"	1547	1466	13.38
25	A"	1288	1221	0.13
26	A"	1219	1156	0.20
27	A"	1127	1068	4.73
28	A"	1107	1049	3.37
29	A"	849	804	0.00
30	A"	584	554	5.51
31	A"	240	228	14.59
32	A"	134	127	1.99
33	A"	120	113	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.332	2.158	0.000
C2	0.549	-1.536	0.000
C3	-0.997	-1.315	0.000
N4	-1.163	0.177	0.000
O5	1.089	-0.158	0.000
C6	0.000	0.706	0.000
H7	0.905	-2.054	0.893
H8	0.905	-2.054	-0.893
H9	-1.474	-1.740	0.886
H10	-1.474	-1.740	-0.886
H11	0.928	2.402	0.884
H12	0.928	2.402	-0.884
H13	-0.590	2.738	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7005	3.7182	2.4822	2.4363	1.4893	4.3433	4.3433	4.3867	4.3867	1.0941	1.0941	1.0893
C2	3.7005		1.5610	2.4218	1.4803	2.3085	1.0917	1.0917	2.2182	2.2182	4.0541	4.0541	4.4233
C3	3.7182	1.5610		1.5009	2.3847	2.2533	2.2265	2.2265	1.0930	1.0930	4.2780	4.2780	4.0732
N4	2.4822	2.4218	1.5009		2.2768	1.2781	3.1700	3.1700	2.1345	2.1345	3.1793	3.1793	2.6247
O5	2.4363	1.4803	2.3847	2.2768		1.3900	2.1038	2.1038	3.1399	3.1399	2.7132	2.7132	3.3472
C6	1.4893	2.3085	2.2533	1.2781	1.3900		3.0386	3.0386	2.9905	2.9905	2.1260	2.1260	2.1158
H7	4.3433	1.0917	2.2265	3.1700	2.1038	3.0386		1.7859	2.3996	2.9873	4.4560	4.7974	5.0983
H8	4.3433	1.0917	2.2265	3.1700	2.1038	3.0386	1.7859		2.9873	2.3996	4.7974	4.4560	5.0983
H9	4.3867	2.2182	1.0930	2.1345	3.1399	2.9905	2.3996	2.9873		1.7726	4.7884	5.1053	4.6498
H10	4.3867	2.2182	1.0930	2.1345	3.1399	2.9905	2.9873	2.3996	1.7726		5.1053	4.7884	4.6498
H11	1.0941	4.0541	4.2780	3.1793	2.7132	2.1260	4.4560	4.7974	4.7884	5.1053		1.7689	1.7886
H12	1.0941	4.0541	4.2780	3.1793	2.7132	2.1260	4.7974	4.4560	5.1053	4.7884	1.7689		1.7886
H13	1.0893	4.4233	4.0732	2.6247	3.3472	2.1158	5.0983	5.0983	4.6498	4.6498	1.7886	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.355	C1	C6	O5	115.547
C2	C3	N4	104.532	C2	C3	H9	112.192
C2	C3	H10	112.192	C2	O5	C6	107.038
C3	C2	O5	103.243	C3	C2	H7	112.944
C3	C2	H8	112.944	C3	N4	C6	108.089
N4	C3	H9	109.751	N4	C3	H10	109.751
N4	C6	O5	117.097	O5	C2	H7	108.820
O5	C2	H8	108.820	C6	C1	H11	109.816
C6	C1	H12	109.816	C6	C1	H13	109.293
H7	C2	H8	109.751	H9	C3	H10	108.362
H11	C1	H12	107.877	H11	C1	H13	110.012
H12	C1	H13	110.012

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

using model chemistry: wB97X-D/3-21G*

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	-0.669
2	C	-0.220
3	C	-0.346
4	N	-0.497
5	O	-0.508
6	C	0.538
7	H	0.235
8	H	0.235
9	H	0.243
10	H	0.243
11	H	0.247
12	H	0.247
13	H	0.252

	x	y	z	Total
	0.715	-1.162	0.000	1.364
CHELPG
AIM
ESP

	x	y	z
x	6.760	0.648	0.000
y	0.648	8.224	0.000
z	0.000	0.000	5.002

<r²>	150.853
(<r²>)^1/2	12.282

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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