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	hartrees
Energy at 0K	-284.893251
Energy at 298.15K	-284.902138
Nuclear repulsion energy	238.353150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3066	2.49
2	A	3116	2981	28.35
3	A	3106	2972	27.82
4	A	3088	2954	4.22
5	A	1725	1650	97.86
6	A	1565	1497	1.49
7	A	1541	1474	2.51
8	A	1530	1464	13.37
9	A	1449	1387	23.65
10	A	1367	1308	14.71
11	A	1324	1267	1.33
12	A	1241	1188	110.95
13	A	1087	1039	0.94
14	A	975	932	54.80
15	A	932	891	1.67
16	A	908	868	39.75
17	A	877	839	16.87
18	A	741	709	10.18
19	A	656	628	3.58
20	A	322	309	5.74
21	A	3177	3039	31.99
22	A	3149	3013	0.10
23	A	3149	3012	5.16
24	A	1535	1468	12.40
25	A	1276	1221	0.13
26	A	1206	1154	0.19
27	A	1112	1064	4.48
28	A	1089	1042	2.34
29	A	831	795	0.00
30	A	574	550	4.52
31	A	236	225	14.51
32	A	132	127	1.67
33	A	110	106	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	2.139	0.000
C2	0.528	-1.538	0.000
C3	-1.013	-1.299	0.000
N4	-1.172	0.196	0.000
O5	1.101	-0.168	0.000
C6	0.000	0.699	0.000
H7	0.878	-2.050	0.896
H8	0.878	-2.050	-0.896
H9	-1.496	-1.706	0.889
H10	-1.496	-1.706	-0.889
H11	0.963	2.369	0.883
H12	0.963	2.369	-0.883
H13	-0.547	2.737	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6805	3.7021	2.4752	2.4226	1.4850	4.3144	4.3144	4.3614	4.3614	1.0933	1.0933	1.0881
C2	3.6805		1.5592	2.4286	1.4848	2.2978	1.0897	1.0897	2.2172	2.2172	4.0295	4.0295	4.4078
C3	3.7021	1.5592		1.5033	2.3972	2.2394	2.2234	2.2234	1.0910	1.0910	4.2591	4.2591	4.0621
N4	2.4752	2.4286	1.5033		2.3024	1.2755	3.1706	3.1706	2.1244	2.1244	3.1723	3.1723	2.6162
O5	2.4226	1.4848	2.3972	2.3024		1.4011	2.0958	2.0958	3.1464	3.1464	2.6905	2.6905	3.3401
C6	1.4850	2.2978	2.2394	1.2755	1.4011		3.0211	3.0211	2.9681	2.9681	2.1213	2.1213	2.1105
H7	4.3144	1.0897	2.2234	3.1706	2.0958	3.0211		1.7918	2.3993	2.9907	4.4201	4.7647	5.0741
H8	4.3144	1.0897	2.2234	3.1706	2.0958	3.0211	1.7918		2.9907	2.3993	4.7647	4.4201	5.0741
H9	4.3614	2.2172	1.0910	2.1244	3.1464	2.9681	2.3993	2.9907		1.7789	4.7596	5.0790	4.6288
H10	4.3614	2.2172	1.0910	2.1244	3.1464	2.9681	2.9907	2.3993	1.7789		5.0790	4.7596	4.6288
H11	1.0933	4.0295	4.2591	3.1723	2.6905	2.1213	4.4201	4.7647	4.7596	5.0790		1.7666	1.7880
H12	1.0933	4.0295	4.2591	3.1723	2.6905	2.1213	4.7647	4.4201	5.0790	4.7596	1.7666		1.7880
H13	1.0881	4.4078	4.0621	2.6162	3.3401	2.1105	5.0741	5.0741	4.6288	4.6288	1.7880	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.283	C1	C6	O5	114.120
C2	C3	N4	104.916	C2	C3	H9	112.360
C2	C3	H10	112.360	C2	O5	C6	105.507
C3	C2	O5	103.879	C3	C2	H7	112.949
C3	C2	H8	112.949	C3	N4	C6	107.102
N4	C3	H9	108.902	N4	C3	H10	108.902
N4	C6	O5	118.596	O5	C2	H7	108.010
O5	C2	H8	108.010	C6	C1	H11	109.790
C6	C1	H12	109.790	C6	C1	H13	109.240
H7	C2	H8	110.597	H9	C3	H10	109.229
H11	C1	H12	107.797	H11	C1	H13	110.103
H12	C1	H13	110.103

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

using model chemistry: B1B95/3-21G

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	-0.652
2	C	-0.220
3	C	-0.345
4	N	-0.480
5	O	-0.489
6	C	0.508
7	H	0.232
8	H	0.232
9	H	0.240
10	H	0.240
11	H	0.244
12	H	0.244
13	H	0.248

	x	y	z	Total
	0.686	-1.107	0.000	1.302
CHELPG
AIM
ESP

	x	y	z
x	6.823	0.657	0.000
y	0.657	8.431	0.000
z	0.000	0.000	5.012

<r²>	150.759
(<r²>)^1/2	12.278

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

using model chemistry: B1B95/3-21G

States and conformations

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