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	hartrees
Energy at 0K	-286.583642
Energy at 298.15K	-286.592601
HF Energy	-286.583642
Nuclear repulsion energy	241.854287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3044	5.47
2	A'	3085	2950	53.10
3	A'	3070	2936	43.42
4	A'	3065	2931	9.10
5	A'	1784	1706	164.06
6	A'	1542	1475	4.31
7	A'	1517	1451	0.25
8	A'	1479	1414	9.73
9	A'	1432	1370	64.99
10	A'	1388	1328	8.79
11	A'	1353	1294	6.12
12	A'	1273	1218	106.75
13	A'	1104	1056	3.62
14	A'	1051	1005	96.14
15	A'	1007	963	0.65
16	A'	963	921	22.29
17	A'	930	890	19.57
18	A'	769	736	5.69
19	A'	672	643	2.42
20	A'	355	339	6.09
21	A"	3136	2999	47.74
22	A"	3133	2997	8.22
23	A"	3104	2969	6.14
24	A"	1482	1417	10.84
25	A"	1258	1203	0.13
26	A"	1231	1177	2.33
27	A"	1130	1081	0.02
28	A"	1068	1021	3.44
29	A"	845	808	0.22
30	A"	605	579	4.93
31	A"	242	232	10.99
32	A"	121	116	1.22
33	A"	74	70	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	2.124	0.000
C2	0.541	-1.500	0.000
C3	-0.985	-1.285	0.000
N4	-1.160	0.171	0.000
O5	1.072	-0.161	0.000
C6	0.000	0.676	0.000
H7	0.911	-2.011	0.890
H8	0.911	-2.011	-0.890
H9	-1.467	-1.714	0.882
H10	-1.467	-1.714	-0.882
H11	0.934	2.366	0.882
H12	0.934	2.366	-0.882
H13	-0.578	2.711	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6293	3.6564	2.4604	2.3997	1.4863	4.2685	4.2685	4.3319	4.3319	1.0922	1.0922	1.0880
C2	3.6293		1.5417	2.3847	1.4407	2.2425	1.0912	1.0912	2.2039	2.2039	3.9849	3.9849	4.3570
C3	3.6564	1.5417		1.4667	2.3449	2.1949	2.2173	2.2173	1.0929	1.0929	4.2183	4.2183	4.0165
N4	2.4604	2.3847	1.4667		2.2568	1.2649	3.1376	3.1376	2.1044	2.1044	3.1592	3.1592	2.6052
O5	2.3997	1.4407	2.3449	2.2568		1.3604	2.0599	2.0599	3.1049	3.1049	2.6801	2.6801	3.3123
C6	1.4863	2.2425	2.1949	1.2649	1.3604		2.9741	2.9741	2.9403	2.9403	2.1229	2.1229	2.1152
H7	4.2685	1.0912	2.2173	3.1376	2.0599	2.9741		1.7803	2.3964	2.9806	4.3777	4.7228	5.0309
H8	4.2685	1.0912	2.2173	3.1376	2.0599	2.9741	1.7803		2.9806	2.3964	4.7228	4.3777	5.0309
H9	4.3319	2.2039	1.0929	2.1044	3.1049	2.9403	2.3964	2.9806		1.7644	4.7346	5.0526	4.5989
H10	4.3319	2.2039	1.0929	2.1044	3.1049	2.9403	2.9806	2.3964	1.7644		5.0526	4.7346	4.5989
H11	1.0922	3.9849	4.2183	3.1592	2.6801	2.1229	4.3777	4.7228	4.7346	5.0526		1.7644	1.7846
H12	1.0922	3.9849	4.2183	3.1592	2.6801	2.1229	4.7228	4.3777	5.0526	4.7346	1.7644		1.7846
H13	1.0880	4.3570	4.0165	2.6052	3.3123	2.1152	5.0309	5.0309	4.5989	4.5989	1.7846	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.654	C1	C6	O5	114.843
C2	C3	N4	104.843	C2	C3	H9	112.429
C2	C3	H10	112.429	C2	O5	C6	106.334
C3	C2	O5	103.623	C3	C2	H7	113.632
C3	C2	H8	113.632	C3	N4	C6	106.698
N4	C3	H9	109.734	N4	C3	H10	109.734
N4	C6	O5	118.503	O5	C2	H7	108.104
O5	C2	H8	108.104	C6	C1	H11	109.896
C6	C1	H12	109.896	C6	C1	H13	109.532
H7	C2	H8	109.331	H9	C3	H10	107.644
H11	C1	H12	107.744	H11	C1	H13	109.875
H12	C1	H13	109.875

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

using model chemistry: wB97X-D/6-311G**

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	-0.286
2	C	-0.054
3	C	-0.171
4	N	-0.341
5	O	-0.337
6	C	0.231
7	H	0.130
8	H	0.130
9	H	0.133
10	H	0.133
11	H	0.141
12	H	0.141
13	H	0.149

	x	y	z	Total
	0.987	-0.960	0.000	1.376
CHELPG
AIM
ESP

	x	y	z
x	7.657	0.679	0.000
y	0.679	9.134	0.000
z	0.000	0.000	5.864

<r²>	147.618
(<r²>)^1/2	12.150

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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