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	hartrees
Energy at 0K	-284.847119
Energy at 298.15K	-284.855857
HF Energy	-284.847119
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3079	5.86
2	A'	3038	2987	40.14
3	A'	3027	2975	37.32
4	A'	3017	2966	9.22
5	A'	1643	1615	77.17
6	A'	1536	1510	0.34
7	A'	1516	1490	4.21
8	A'	1506	1480	14.26
9	A'	1424	1400	16.01
10	A'	1325	1302	13.97
11	A'	1292	1270	2.43
12	A'	1197	1177	92.70
13	A'	1054	1036	2.61
14	A'	905	889	33.53
15	A'	889	874	4.80
16	A'	852	838	49.73
17	A'	832	817	25.93
18	A'	721	709	8.58
19	A'	636	625	2.40
20	A'	321	315	5.48
21	A"	3098	3046	46.47
22	A"	3072	3020	9.12
23	A"	3068	3016	2.13
24	A"	1515	1489	10.55
25	A"	1250	1228	0.10
26	A"	1172	1152	0.06
27	A"	1090	1072	3.70
28	A"	1066	1047	1.45
29	A"	813	799	0.00
30	A"	554	545	3.59
31	A"	224	220	13.40
32	A"	127	125	1.72
33	A"	109	107	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	2.156	0.000
C2	0.531	-1.555	0.000
C3	-1.022	-1.310	0.000
N4	-1.186	0.201	0.000
O5	1.120	-0.167	0.000
C6	0.000	0.703	0.000
H7	0.883	-2.067	0.903
H8	0.883	-2.067	-0.903
H9	-1.506	-1.719	0.896
H10	-1.506	-1.719	-0.896
H11	0.965	2.391	0.889
H12	0.965	2.391	-0.889
H13	-0.556	2.753	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7155	3.7317	2.4937	2.4449	1.4970	4.3500	4.3500	4.3933	4.3933	1.0997	1.0997	1.0942
C2	3.7155		1.5716	2.4557	1.5077	2.3201	1.0959	1.0959	2.2305	2.2305	4.0680	4.0680	4.4434
C3	3.7317	1.5716		1.5193	2.4275	2.2577	2.2400	2.2400	1.0971	1.0971	4.2929	4.2929	4.0896
N4	2.4937	2.4557	1.5193		2.3357	1.2886	3.1999	3.1999	2.1419	2.1419	3.1958	3.1958	2.6293
O5	2.4449	1.5077	2.4275	2.3357		1.4189	2.1160	2.1160	3.1785	3.1785	2.7127	2.7127	3.3678
C6	1.4970	2.3201	2.2577	1.2886	1.4189		3.0444	3.0444	2.9893	2.9893	2.1371	2.1371	2.1240
H7	4.3500	1.0959	2.2400	3.1999	2.1160	3.0444		1.8052	2.4142	3.0104	4.4582	4.8046	5.1107
H8	4.3500	1.0959	2.2400	3.1999	2.1160	3.0444	1.8052		3.0104	2.4142	4.8046	4.4582	5.1107
H9	4.3933	2.2305	1.0971	2.1419	3.1785	2.9893	2.4142	3.0104		1.7916	4.7947	5.1160	4.6585
H10	4.3933	2.2305	1.0971	2.1419	3.1785	2.9893	3.0104	2.4142	1.7916		5.1160	4.7947	4.6585
H11	1.0997	4.0680	4.2929	3.1958	2.7127	2.1371	4.4582	4.8046	4.7947	5.1160		1.7772	1.7984
H12	1.0997	4.0680	4.2929	3.1958	2.7127	2.1371	4.8046	4.4582	5.1160	4.7947	1.7772		1.7984
H13	1.0942	4.4434	4.0896	2.6293	3.3678	2.1240	5.1107	5.1107	4.6585	4.6585	1.7984	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.167	C1	C6	O5	115.269
C2	C3	N4	104.840	C2	C3	H9	112.143
C2	C3	H10	112.143	C2	O5	C6	106.499
C3	C2	O5	103.411	C3	C2	H7	113.000
C3	C2	H8	113.000	C3	N4	C6	107.687
N4	C3	H9	109.780	N4	C3	H10	109.780
N4	C6	O5	117.563	O5	C2	H7	108.786
O5	C2	H8	108.786	C6	C1	H11	109.970
C6	C1	H12	109.970	C6	C1	H13	109.256
H7	C2	H8	109.555	H9	C3	H10	108.117
H11	C1	H12	107.685	H11	C1	H13	109.972
H12	C1	H13	109.972

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

using model chemistry: B97D3/3-21G

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	-0.631
2	C	-0.208
3	C	-0.322
4	N	-0.474
5	O	-0.461
6	C	0.504
7	H	0.220
8	H	0.220
9	H	0.226
10	H	0.226
11	H	0.232
12	H	0.232
13	H	0.237

	x	y	z	Total
	0.696	-1.085	0.000	1.289
CHELPG
AIM
ESP

	x	y	z
x	7.010	0.633	0.000
y	0.633	8.840	0.000
z	0.000	0.000	5.103

<r²>	153.157
(<r²>)^1/2	12.376

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

using model chemistry: B97D3/3-21G

States and conformations

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