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	hartrees
Energy at 0K	-286.274289
Energy at 298.15K	-286.283076
Nuclear repulsion energy	239.855426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3084	3.52
2	A	2993	2962	10.07
3	A	2983	2952	50.59
4	A	2970	2939	42.04
5	A	1690	1672	117.30
6	A	1474	1458	1.86
7	A	1448	1433	0.27
8	A	1426	1412	8.73
9	A	1364	1350	46.86
10	A	1330	1316	9.74
11	A	1287	1273	11.89
12	A	1213	1200	78.81
13	A	1050	1039	3.29
14	A	984	974	82.23
15	A	954	944	1.52
16	A	926	916	17.88
17	A	887	878	17.68
18	A	736	728	4.68
19	A	653	646	1.99
20	A	336	333	5.14
21	A	3057	3026	5.86
22	A	3031	3000	40.20
23	A	2999	2968	4.50
24	A	1424	1409	7.72
25	A	1205	1192	0.07
26	A	1175	1163	1.40
27	A	1082	1071	0.00
28	A	1021	1011	3.26
29	A	802	793	0.08
30	A	580	574	3.57
31	A	231	228	9.11
32	A	132	131	0.68
33	A	78	77	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	2.132	0.000
C2	0.548	-1.504	0.000
C3	-0.991	-1.291	0.000
N4	-1.177	0.170	0.000
O5	1.090	-0.157	0.000
C6	0.000	0.678	0.000
H7	0.924	-2.026	0.896
H8	0.924	-2.026	-0.896
H9	-1.479	-1.732	0.887
H10	-1.479	-1.732	-0.887
H11	0.937	2.388	0.887
H12	0.937	2.388	-0.887
H13	-0.591	2.721	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6425	3.6708	2.4769	2.4110	1.4921	4.2939	4.2939	4.3593	4.3593	1.1020	1.1020	1.0967
C2	3.6425		1.5538	2.4036	1.4515	2.2498	1.1025	1.1025	2.2240	2.2240	4.0106	4.0106	4.3762
C3	3.6708	1.5538		1.4725	2.3696	2.2044	2.2380	2.2380	1.1039	1.1039	4.2471	4.2471	4.0323
N4	2.4769	2.4036	1.4725		2.2902	1.2821	3.1678	3.1678	2.1197	2.1197	3.1898	3.1898	2.6181
O5	2.4110	1.4515	2.3696	2.2902		1.3731	2.0785	2.0785	3.1404	3.1404	2.6997	2.6997	3.3334
C6	1.4921	2.2498	2.2044	1.2821	1.3731		2.9942	2.9942	2.9632	2.9632	2.1418	2.1418	2.1271
H7	4.2939	1.1025	2.2380	3.1678	2.0785	2.9942		1.7915	2.4204	3.0060	4.4136	4.7599	5.0626
H8	4.2939	1.1025	2.2380	3.1678	2.0785	2.9942	1.7915		3.0060	2.4204	4.7599	4.4136	5.0626
H9	4.3593	2.2240	1.1039	2.1197	3.1404	2.9632	2.4204	3.0060		1.7739	4.7757	5.0943	4.6266
H10	4.3593	2.2240	1.1039	2.1197	3.1404	2.9632	3.0060	2.4204	1.7739		5.0943	4.7757	4.6266
H11	1.1020	4.0106	4.2471	3.1898	2.6997	2.1418	4.4136	4.7599	4.7757	5.0943		1.7730	1.7974
H12	1.1020	4.0106	4.2471	3.1898	2.6997	2.1418	4.7599	4.4136	5.0943	4.7757	1.7730		1.7974
H13	1.0967	4.3762	4.0323	2.6181	3.3334	2.1271	5.0626	5.0626	4.6266	4.6266	1.7974	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.299	C1	C6	O5	114.533
C2	C3	N4	105.131	C2	C3	H9	112.508
C2	C3	H10	112.508	C2	O5	C6	105.562
C3	C2	O5	104.035	C3	C2	H7	113.728
C3	C2	H8	113.728	C3	N4	C6	106.104
N4	C3	H9	109.893	N4	C3	H10	109.893
N4	C6	O5	119.168	O5	C2	H7	108.164
O5	C2	H8	108.164	C6	C1	H11	110.407
C6	C1	H12	110.407	C6	C1	H13	109.553
H7	C2	H8	108.671	H9	C3	H10	106.922
H11	C1	H12	107.112	H11	C1	H13	109.664
H12	C1	H13	109.664

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.506
2	C	-0.142
3	C	-0.208
4	N	-0.309
5	O	-0.220
6	C	0.409
7	H	0.126
8	H	0.126
9	H	0.125
10	H	0.125
11	H	0.155
12	H	0.155
13	H	0.162

	x	y	z	Total
	1.007	-0.713	0.000	1.234
CHELPG
AIM
ESP

	x	y	z
x	7.748	0.667	0.000
y	0.667	9.639	0.000
z	0.000	0.000	5.949

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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