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	hartrees
Energy at 0K	-286.601842
Energy at 298.15K	-286.610607
Nuclear repulsion energy	238.854836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3066	6.31
2	A	2979	2970	56.54
3	A	2973	2964	11.94
4	A	2963	2954	45.40
5	A	1656	1651	121.87
6	A	1488	1483	1.19
7	A	1468	1464	0.26
8	A	1445	1440	12.22
9	A	1377	1373	16.77
10	A	1329	1325	14.45
11	A	1290	1286	8.59
12	A	1192	1189	98.17
13	A	1037	1034	1.02
14	A	926	923	7.82
15	A	920	917	68.61
16	A	902	899	37.01
17	A	859	857	25.12
18	A	726	724	5.81
19	A	637	635	1.19
20	A	341	340	5.77
21	A	3020	3011	43.49
22	A	3016	3006	10.27
23	A	2982	2973	7.78
24	A	1443	1439	7.43
25	A	1214	1210	0.17
26	A	1174	1170	1.85
27	A	1088	1085	0.02
28	A	1037	1034	2.05
29	A	810	807	0.18
30	A	581	579	3.53
31	A	229	229	9.81
32	A	128	128	0.72
33	A	76	75	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	2.144	0.000
C2	0.541	-1.524	0.000
C3	-1.000	-1.298	0.000
N4	-1.173	0.177	0.000
O5	1.095	-0.162	0.000
C6	0.000	0.687	0.000
H7	0.913	-2.038	0.894
H8	0.913	-2.038	-0.894
H9	-1.489	-1.726	0.885
H10	-1.489	-1.726	-0.885
H11	0.941	2.396	0.884
H12	0.941	2.396	-0.884
H13	-0.576	2.736	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6739	3.6944	2.4824	2.4268	1.4966	4.3145	4.3145	4.3715	4.3715	1.0973	1.0973	1.0919
C2	3.6739		1.5580	2.4145	1.4704	2.2765	1.0956	1.0956	2.2235	2.2235	4.0379	4.0379	4.4047
C3	3.6944	1.5580		1.4848	2.3837	2.2229	2.2373	2.2373	1.0975	1.0975	4.2652	4.2652	4.0566
N4	2.4824	2.4145	1.4848		2.2932	1.2789	3.1703	3.1703	2.1220	2.1220	3.1893	3.1893	2.6282
O5	2.4268	1.4704	2.3837	2.2932		1.3861	2.0855	2.0855	3.1474	3.1474	2.7104	2.7104	3.3462
C6	1.4966	2.2765	2.2229	1.2789	1.3861		3.0094	3.0094	2.9702	2.9702	2.1413	2.1413	2.1288
H7	4.3145	1.0956	2.2373	3.1703	2.0855	3.0094		1.7870	2.4217	3.0045	4.4333	4.7762	5.0802
H8	4.3145	1.0956	2.2373	3.1703	2.0855	3.0094	1.7870		3.0045	2.4217	4.7762	4.4333	5.0802
H9	4.3715	2.2235	1.0975	2.1220	3.1474	2.9702	2.4217	3.0045		1.7694	4.7845	5.1008	4.6398
H10	4.3715	2.2235	1.0975	2.1220	3.1474	2.9702	3.0045	2.4217	1.7694		5.1008	4.7845	4.6398
H11	1.0973	4.0379	4.2652	3.1893	2.7104	2.1413	4.4333	4.7762	4.7845	5.1008		1.7672	1.7889
H12	1.0973	4.0379	4.2652	3.1893	2.7104	2.1413	4.7762	4.4333	5.1008	4.7845	1.7672		1.7889
H13	1.0919	4.4047	4.0566	2.6282	3.3462	2.1288	5.0802	5.0802	4.6398	4.6398	1.7889	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.690	C1	C6	O5	114.619
C2	C3	N4	105.009	C2	C3	H9	112.565
C2	C3	H10	112.565	C2	O5	C6	105.645
C3	C2	O5	103.797	C3	C2	H7	113.809
C3	C2	H8	113.809	C3	N4	C6	106.858
N4	C3	H9	109.615	N4	C3	H10	109.615
N4	C6	O5	118.691	O5	C2	H7	107.839
O5	C2	H8	107.839	C6	C1	H11	110.334
C6	C1	H12	110.334	C6	C1	H13	109.669
H7	C2	H8	109.289	H9	C3	H10	107.439
H11	C1	H12	107.261	H11	C1	H13	109.604
H12	C1	H13	109.604

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

using model chemistry: BLYP/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	-0.259
2	C	0.008
3	C	-0.064
4	N	-0.217
5	O	-0.264
6	C	0.177
7	H	0.077
8	H	0.077
9	H	0.078
10	H	0.078
11	H	0.100
12	H	0.100
13	H	0.110

	x	y	z	Total
	0.901	-0.854	0.000	1.242
CHELPG
AIM
ESP

<r²>	151.168
(<r²>)^1/2	12.295

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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