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	hartrees
Energy at 0K	-286.490513
Energy at 298.15K	-286.499254
HF Energy	-286.490513
Nuclear repulsion energy	238.171315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3070	7.67
2	A'	2988	2964	54.84
3	A'	2985	2961	11.79
4	A'	2970	2946	50.14
5	A'	1672	1658	112.01
6	A'	1512	1500	0.34
7	A'	1490	1478	0.73
8	A'	1471	1459	10.86
9	A'	1397	1386	15.16
10	A'	1343	1332	16.01
11	A'	1306	1296	16.38
12	A'	1206	1196	96.07
13	A'	1047	1039	0.78
14	A'	945	937	73.92
15	A'	934	926	14.61
16	A'	911	903	25.08
17	A'	867	860	19.44
18	A'	729	723	4.84
19	A'	639	634	1.81
20	A'	338	335	5.26
21	A"	3034	3009	13.50
22	A"	3031	3007	52.88
23	A"	2994	2970	10.20
24	A"	1468	1456	7.69
25	A"	1221	1211	0.10
26	A"	1182	1172	1.03
27	A"	1097	1089	0.02
28	A"	1046	1037	3.13
29	A"	813	807	0.15
30	A"	569	565	4.72
31	A"	228	226	9.25
32	A"	132	131	1.00
33	A"	82	81	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.342	2.149	0.000
C2	0.553	-1.515	0.000
C3	-1.003	-1.299	0.000
N4	-1.178	0.171	0.000
O5	1.089	-0.163	0.000
C6	0.000	0.682	0.000
H7	0.926	-2.040	0.894
H8	0.926	-2.040	-0.894
H9	-1.492	-1.736	0.887
H10	-1.492	-1.736	-0.887
H11	0.945	2.403	0.888
H12	0.945	2.403	-0.888
H13	-0.580	2.743	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6702	3.7011	2.4950	2.4295	1.5065	4.3234	4.3234	4.3876	4.3876	1.1023	1.1023	1.0968
C2	3.6702		1.5716	2.4165	1.4548	2.2656	1.1021	1.1021	2.2405	2.2405	4.0364	4.0364	4.4061
C3	3.7011	1.5716		1.4799	2.3813	2.2203	2.2521	2.2521	1.1033	1.1033	4.2762	4.2762	4.0637
N4	2.4950	2.4165	1.4799		2.2917	1.2840	3.1804	3.1804	2.1269	2.1269	3.2056	3.2056	2.6407
O5	2.4295	1.4548	2.3813	2.2917		1.3785	2.0863	2.0863	3.1511	3.1511	2.7187	2.7187	3.3508
C6	1.5065	2.2656	2.2203	1.2840	1.3785		3.0113	3.0113	2.9771	2.9771	2.1546	2.1546	2.1409
H7	4.3234	1.1021	2.2521	3.1804	2.0863	3.0113		1.7888	2.4371	3.0187	4.4435	4.7874	5.0937
H8	4.3234	1.1021	2.2521	3.1804	2.0863	3.0113	1.7888		3.0187	2.4371	4.7874	4.4435	5.0937
H9	4.3876	2.2405	1.1033	2.1269	3.1511	2.9771	2.4371	3.0187		1.7738	4.8037	5.1210	4.6567
H10	4.3876	2.2405	1.1033	2.1269	3.1511	2.9771	3.0187	2.4371	1.7738		5.1210	4.8037	4.6567
H11	1.1023	4.0364	4.2762	3.2056	2.7187	2.1546	4.4435	4.7874	4.8037	5.1210		1.7751	1.7965
H12	1.1023	4.0364	4.2762	3.2056	2.7187	2.1546	4.7874	4.4435	5.1210	4.8037	1.7751		1.7965
H13	1.0968	4.4061	4.0637	2.6407	3.3508	2.1409	5.0937	5.0937	4.6567	4.6567	1.7965	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.594	C1	C6	O5	114.651
C2	C3	N4	104.686	C2	C3	H9	112.599
C2	C3	H10	112.599	C2	O5	C6	106.162
C3	C2	O5	103.711	C3	C2	H7	113.604
C3	C2	H8	113.604	C3	N4	C6	106.686
N4	C3	H9	109.989	N4	C3	H10	109.989
N4	C6	O5	118.754	O5	C2	H7	108.573
O5	C2	H8	108.573	C6	C1	H11	110.398
C6	C1	H12	110.398	C6	C1	H13	109.641
H7	C2	H8	108.491	H9	C3	H10	106.992
H11	C1	H12	107.255	H11	C1	H13	109.556
H12	C1	H13	109.556

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

using model chemistry: BLYP/6-31G*

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	-0.476
2	C	-0.047
3	C	-0.159
4	N	-0.414
5	O	-0.440
6	C	0.489
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.161
12	H	0.161
13	H	0.169

	x	y	z	Total
	0.914	-0.857	0.000	1.253
CHELPG
AIM
ESP

	x	y	z
x	7.545	0.678	0.000
y	0.678	9.298	0.000
z	0.000	0.000	5.631

<r²>	151.344
(<r²>)^1/2	12.302

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

using model chemistry: BLYP/6-31G*

States and conformations

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