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	hartrees
Energy at 0K	-286.644752
Energy at 298.15K	-286.653645
HF Energy	-286.644752
Nuclear repulsion energy	240.732693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3058	6.95
2	A'	3052	2945	57.96
3	A'	3052	2945	9.79
4	A'	3036	2930	47.20
5	A'	1735	1674	128.87
6	A'	1535	1482	0.78
7	A'	1510	1457	0.42
8	A'	1489	1437	9.28
9	A'	1418	1368	29.05
10	A'	1380	1332	15.85
11	A'	1334	1288	16.24
12	A'	1246	1202	93.62
13	A'	1080	1042	1.56
14	A'	1009	974	88.00
15	A'	976	942	0.85
16	A'	947	914	24.16
17	A'	908	876	18.06
18	A'	750	724	5.49
19	A'	659	635	2.33
20	A'	337	325	5.06
21	A"	3113	3004	10.19
22	A"	3101	2992	47.84
23	A"	3066	2959	7.01
24	A"	1488	1436	6.56
25	A"	1250	1206	0.06
26	A"	1214	1172	1.94
27	A"	1120	1081	0.02
28	A"	1061	1024	2.46
29	A"	821	792	0.30
30	A"	593	572	4.53
31	A"	235	226	9.38
32	A"	138	133	0.64
33	A"	80	77	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	2.126	0.000
C2	0.544	-1.502	0.000
C3	-0.992	-1.286	0.000
N4	-1.171	0.173	0.000
O5	1.084	-0.160	0.000
C6	0.000	0.675	0.000
H7	0.916	-2.016	0.890
H8	0.916	-2.016	-0.890
H9	-1.476	-1.719	0.882
H10	-1.476	-1.719	-0.882
H11	0.938	2.375	0.882
H12	0.938	2.375	-0.882
H13	-0.578	2.714	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6340	3.6636	2.4693	2.4047	1.4910	4.2762	4.2762	4.3431	4.3431	1.0946	1.0946	1.0895
C2	3.6340		1.5509	2.3965	1.4463	2.2432	1.0936	1.0936	2.2146	2.2146	3.9951	3.9951	4.3627
C3	3.6636	1.5509		1.4702	2.3620	2.1978	2.2284	2.2284	1.0953	1.0953	4.2318	4.2318	4.0222
N4	2.4693	2.3965	1.4702		2.2790	1.2737	3.1525	3.1525	2.1098	2.1098	3.1738	3.1738	2.6097
O5	2.4047	1.4463	2.3620	2.2790		1.3681	2.0653	2.0653	3.1243	3.1243	2.6879	2.6879	3.3202
C6	1.4910	2.2432	2.1978	1.2737	1.3681		2.9785	2.9785	2.9473	2.9473	2.1327	2.1327	2.1199
H7	4.2762	1.0936	2.2284	3.1525	2.0653	2.9785		1.7809	2.4102	2.9920	4.3908	4.7351	5.0399
H8	4.2762	1.0936	2.2284	3.1525	2.0653	2.9785	1.7809		2.9920	2.4102	4.7351	4.3908	5.0399
H9	4.3431	2.2146	1.0953	2.1098	3.1243	2.9473	2.4102	2.9920		1.7648	4.7525	5.0695	4.6087
H10	4.3431	2.2146	1.0953	2.1098	3.1243	2.9473	2.9920	2.4102	1.7648		5.0695	4.7525	4.6087
H11	1.0946	3.9951	4.2318	3.1738	2.6879	2.1327	4.3908	4.7351	4.7525	5.0695		1.7644	1.7864
H12	1.0946	3.9951	4.2318	3.1738	2.6879	2.1327	4.7351	4.3908	5.0695	4.7525	1.7644		1.7864
H13	1.0895	4.3627	4.0222	2.6097	3.3202	2.1199	5.0399	5.0399	4.6087	4.6087	1.7864	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.365	C1	C6	O5	114.437
C2	C3	N4	104.951	C2	C3	H9	112.490
C2	C3	H10	112.490	C2	O5	C6	105.668
C3	C2	O5	103.955	C3	C2	H7	113.724
C3	C2	H8	113.724	C3	N4	C6	106.228
N4	C3	H9	109.780	N4	C3	H10	109.780
N4	C6	O5	119.198	O5	C2	H7	108.006
O5	C2	H8	108.006	C6	C1	H11	110.203
C6	C1	H12	110.203	C6	C1	H13	109.490
H7	C2	H8	109.026	H9	C3	H10	107.337
H11	C1	H12	107.405	H11	C1	H13	109.757
H12	C1	H13	109.757

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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