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	hartrees
Energy at 0K	-285.022645
Energy at 298.15K	-285.031545
Nuclear repulsion energy	237.273378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3068	3.94
2	A	3097	2988	32.11
3	A	3086	2978	30.45
4	A	3071	2963	6.12
5	A	1703	1643	91.05
6	A	1572	1517	0.65
7	A	1550	1495	1.47
8	A	1538	1484	14.54
9	A	1457	1406	17.37
10	A	1363	1315	12.70
11	A	1324	1277	2.16
12	A	1229	1186	103.26
13	A	1083	1045	2.41
14	A	948	914	45.76
15	A	917	884	2.54
16	A	889	858	46.82
17	A	861	831	21.51
18	A	742	715	9.78
19	A	649	626	2.99
20	A	326	315	5.38
21	A	3152	3041	37.66
22	A	3123	3013	1.03
23	A	3120	3011	7.14
24	A	1543	1489	10.78
25	A	1277	1232	0.13
26	A	1201	1159	0.20
27	A	1117	1077	4.10
28	A	1093	1055	1.81
29	A	833	804	0.01
30	A	574	553	4.94
31	A	234	226	13.12
32	A	139	134	1.83
33	A	123	119	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.366	2.149	0.000
C2	0.527	-1.549	0.000
C3	-1.020	-1.304	0.000
N4	-1.175	0.200	0.000
O5	1.107	-0.171	0.000
C6	0.000	0.702	0.000
H7	0.878	-2.062	0.897
H8	0.878	-2.062	-0.897
H9	-1.506	-1.710	0.890
H10	-1.506	-1.710	-0.890
H11	0.969	2.380	0.884
H12	0.969	2.380	-0.884
H13	-0.542	2.751	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7013	3.7208	2.4850	2.4352	1.4926	4.3358	4.3358	4.3808	4.3808	1.0950	1.0950	1.0897
C2	3.7013		1.5663	2.4403	1.4951	2.3116	1.0911	1.0911	2.2247	2.2247	4.0513	4.0513	4.4305
C3	3.7208	1.5663		1.5117	2.4100	2.2505	2.2319	2.2319	1.0924	1.0924	4.2790	4.2790	4.0827
N4	2.4850	2.4403	1.5117		2.3122	1.2782	3.1837	3.1837	2.1333	2.1333	3.1834	3.1834	2.6283
O5	2.4352	1.4951	2.4100	2.3122		1.4095	2.1055	2.1055	3.1603	3.1603	2.7033	2.7033	3.3550
C6	1.4926	2.3116	2.2505	1.2782	1.4095		3.0356	3.0356	2.9798	2.9798	2.1300	2.1300	2.1194
H7	4.3358	1.0911	2.2319	3.1837	2.1055	3.0356		1.7932	2.4092	2.9995	4.4430	4.7867	5.0975
H8	4.3358	1.0911	2.2319	3.1837	2.1055	3.0356	1.7932		2.9995	2.4092	4.7867	4.4430	5.0975
H9	4.3808	2.2247	1.0924	2.1333	3.1603	2.9798	2.4092	2.9995		1.7804	4.7808	5.0995	4.6501
H10	4.3808	2.2247	1.0924	2.1333	3.1603	2.9798	2.9995	2.4092	1.7804		5.0995	4.7808	4.6501
H11	1.0950	4.0513	4.2790	3.1834	2.7033	2.1300	4.4430	4.7867	4.7808	5.0995		1.7688	1.7900
H12	1.0950	4.0513	4.2790	3.1834	2.7033	2.1300	4.7867	4.4430	5.0995	4.7808	1.7688		1.7900
H13	1.0897	4.4305	4.0827	2.6283	3.3550	2.1194	5.0975	5.0975	4.6501	4.6501	1.7900	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.328	C1	C6	O5	114.063
C2	C3	N4	104.888	C2	C3	H9	112.372
C2	C3	H10	112.372	C2	O5	C6	105.431
C3	C2	O5	103.832	C3	C2	H7	113.034
C3	C2	H8	113.034	C3	N4	C6	107.240
N4	C3	H9	108.944	N4	C3	H10	108.944
N4	C6	O5	118.609	O5	C2	H7	107.985
O5	C2	H8	107.985	C6	C1	H11	109.849
C6	C1	H12	109.849	C6	C1	H13	109.327
H7	C2	H8	110.514	H9	C3	H10	109.156
H11	C1	H12	107.734	H11	C1	H13	110.032
H12	C1	H13	110.032

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

using model chemistry: B3LYP/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	ESP
1	C	-0.608	0.069
2	C	-0.185	0.069
3	C	-0.305	0.030
4	N	-0.482	0.041
5	O	-0.485	0.041
6	C	0.523	0.166
7	H	0.212	-0.652
8	H	0.212	-0.441
9	H	0.219	0.812
10	H	0.219	0.207
11	H	0.225	0.204
12	H	0.225	0.207
13	H	0.229	-0.752

	x	y	z	Total
	0.671	-1.097	0.000	1.286
CHELPG
AIM
ESP	-1.037	-0.841	0.001	1.335

	x	y	z
x	8.675	-0.346	0.000
y	-0.346	6.670	-0.001
z	0.000	-0.001	5.022

<r²>	152.121
(<r²>)^1/2	12.334

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

using model chemistry: B3LYP/3-21G

States and conformations

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