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	hartrees
Energy at 0K	-286.391332
Energy at 298.15K	-286.384327
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3052	6.12
2	A	3075	2953	50.27
3	A	3065	2943	10.27
4	A	3056	2935	46.53
5	A	1756	1686	136.54
6	A	1556	1494	0.87
7	A	1532	1471	0.43
8	A	1507	1448	9.29
9	A	1442	1384	30.19
10	A	1395	1339	16.88
11	A	1353	1299	16.19
12	A	1261	1210	107.01
13	A	1092	1049	1.45
14	A	1020	979	92.99
15	A	986	947	2.43
16	A	952	914	23.18
17	A	913	876	18.12
18	A	759	729	5.43
19	A	662	636	2.38
20	A	348	334	5.60
21	A	3121	2997	29.48
22	A	3121	2997	29.61
23	A	3083	2961	9.66
24	A	1505	1445	8.39
25	A	1260	1210	0.07
26	A	1226	1177	1.47
27	A	1133	1088	0.01
28	A	1077	1035	3.82
29	A	838	805	0.34
30	A	595	571	6.02
31	A	237	228	9.83
32	A	141	135	1.03
33	A	82	79	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.339	2.132	0.000
C2	0.545	-1.506	0.000
C3	-0.992	-1.288	0.000
N4	-1.169	0.172	0.000
O5	1.082	-0.162	0.000
C6	0.000	0.678	0.000
H7	0.916	-2.023	0.890
H8	0.916	-2.023	-0.890
H9	-1.477	-1.722	0.883
H10	-1.477	-1.722	-0.883
H11	0.937	2.383	0.883
H12	0.937	2.383	-0.883
H13	-0.579	2.722	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6440	3.6702	2.4727	2.4117	1.4927	4.2881	4.2881	4.3505	4.3505	1.0957	1.0957	1.0906
C2	3.6440		1.5524	2.3983	1.4473	2.2513	1.0944	1.0944	2.2168	2.2168	4.0071	4.0071	4.3747
C3	3.6702	1.5524		1.4708	2.3604	2.2028	2.2304	2.2304	1.0964	1.0964	4.2402	4.2402	4.0315
N4	2.4727	2.3983	1.4708		2.2755	1.2737	3.1552	3.1552	2.1117	2.1117	3.1784	3.1784	2.6174
O5	2.4117	1.4473	2.3604	2.2755		1.3702	2.0692	2.0692	3.1243	3.1243	2.6976	2.6976	3.3281
C6	1.4927	2.2513	2.2028	1.2737	1.3702		2.9879	2.9879	2.9531	2.9531	2.1361	2.1361	2.1239
H7	4.2881	1.0944	2.2304	3.1552	2.0692	2.9879		1.7810	2.4124	2.9939	4.4054	4.7489	5.0535
H8	4.2881	1.0944	2.2304	3.1552	2.0692	2.9879	1.7810		2.9939	2.4124	4.7489	4.4054	5.0535
H9	4.3505	2.2168	1.0964	2.1117	3.1243	2.9531	2.4124	2.9939		1.7654	4.7618	5.0786	4.6185
H10	4.3505	2.2168	1.0964	2.1117	3.1243	2.9531	2.9939	2.4124	1.7654		5.0786	4.7618	4.6185
H11	1.0957	4.0071	4.2402	3.1784	2.6976	2.1361	4.4054	4.7489	4.7618	5.0786		1.7656	1.7868
H12	1.0957	4.0071	4.2402	3.1784	2.6976	2.1361	4.7489	4.4054	5.0786	4.7618	1.7656		1.7868
H13	1.0906	4.3747	4.0315	2.6174	3.3281	2.1239	5.0535	5.0535	4.6185	4.6185	1.7868	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.544	C1	C6	O5	114.723
C2	C3	N4	104.951	C2	C3	H9	112.492
C2	C3	H10	112.492	C2	O5	C6	106.045
C3	C2	O5	103.730	C3	C2	H7	113.718
C3	C2	H8	113.718	C3	N4	C6	106.542
N4	C3	H9	109.829	N4	C3	H10	109.829
N4	C6	O5	118.733	O5	C2	H7	108.194
O5	C2	H8	108.194	C6	C1	H11	110.292
C6	C1	H12	110.292	C6	C1	H13	109.625
H7	C2	H8	108.913	H9	C3	H10	107.244
H11	C1	H12	107.360	H11	C1	H13	109.620
H12	C1	H13	109.620

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.512	0.046	0.064
2	C	-0.058	0.046	0.064
3	C	-0.182	0.034	0.010
4	N	-0.443	-0.021	0.027
5	O	-0.480	-0.021	0.027
6	C	0.516	0.340	0.192
7	H	0.155	-0.670	-0.658
8	H	0.155	-0.393	-0.399
9	H	0.156	0.725	0.802
10	H	0.156	0.138	0.180
11	H	0.176	0.141	0.181
12	H	0.176	0.138	0.180
13	H	0.186	-0.504	-0.671

	x	y	z	Total
	0.945	-0.893	0.000	1.300
CHELPG	-0.769	-1.058	0.000	1.308
AIM
ESP	-0.795	-1.080	0.001	1.341

<r²>	148.907
(<r²>)^1/2	12.203

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

using model chemistry: G3B3

States and conformations

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