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	hartrees
Energy at 0K	-51.409405
Energy at 298.15K	-51.418603
Nuclear repulsion energy	131.178071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	3004	16.77
2	A	3242	2929	80.19
3	A	3216	2906	67.79
4	A	3210	2900	23.21
5	A	1901	1717	238.61
6	A	1673	1511	1.59
7	A	1646	1487	0.50
8	A	1610	1455	7.46
9	A	1560	1409	49.84
10	A	1516	1370	8.06
11	A	1478	1335	34.78
12	A	1361	1229	142.58
13	A	1190	1075	7.14
14	A	1141	1031	115.51
15	A	1073	970	0.59
16	A	1031	931	39.38
17	A	989	893	20.43
18	A	820	741	7.19
19	A	694	627	3.44
20	A	368	333	6.49
21	A	3293	2975	80.76
22	A	3275	2959	23.39
23	A	3249	2935	19.08
24	A	1607	1452	7.35
25	A	1357	1226	0.02
26	A	1327	1199	4.30
27	A	1227	1108	0.21
28	A	1161	1049	1.44
29	A	893	807	1.99
30	A	649	586	9.35
31	A	256	231	11.87
32	A	155	140	0.88
33	A	63	57	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.370	2.128	0.000
C2	0.505	-1.507	0.000
C3	-1.026	-1.266	0.000
N4	-1.161	0.193	0.000
O5	1.050	-0.183	0.000
C6	0.000	0.673	0.000
H7	0.863	-2.024	0.883
H8	0.863	-2.024	-0.883
H9	-1.511	-1.685	0.876
H10	-1.511	-1.685	-0.876
H11	0.967	2.354	0.878
H12	0.967	2.354	-0.878
H13	-0.528	2.730	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6377	3.6697	2.4673	2.4093	1.5015	4.2733	4.2733	4.3409	4.3409	1.0857	1.0857	1.0811
C2	3.6377		1.5501	2.3805	1.4315	2.2378	1.0838	1.0838	2.2057	2.2057	3.9868	3.9868	4.3613
C3	3.6697	1.5501		1.4651	2.3410	2.1933	2.2187	2.2187	1.0857	1.0857	4.2247	4.2247	4.0266
N4	2.4673	2.3805	1.4651		2.2425	1.2561	3.1290	3.1290	2.1016	2.1016	3.1576	3.1576	2.6145
O5	2.4093	1.4315	2.3410	2.2425		1.3546	2.0499	2.0499	3.0952	3.0952	2.6864	2.6864	3.3131
C6	1.5015	2.2378	2.1933	1.2561	1.3546		2.9659	2.9659	2.9341	2.9341	2.1292	2.1292	2.1238
H7	4.2733	1.0838	2.2187	3.1290	2.0499	2.9659		1.7659	2.3982	2.9743	4.3794	4.7201	5.0312
H8	4.2733	1.0838	2.2187	3.1290	2.0499	2.9659	1.7659		2.9743	2.3982	4.7201	4.3794	5.0312
H9	4.3409	2.2057	1.0857	2.1016	3.0952	2.9341	2.3982	2.9743		1.7526	4.7388	5.0530	4.6069
H10	4.3409	2.2057	1.0857	2.1016	3.0952	2.9341	2.9743	2.3982	1.7526		5.0530	4.7388	4.6069
H11	1.0857	3.9868	4.2247	3.1576	2.6864	2.1292	4.3794	4.7201	4.7388	5.0530		1.7558	1.7743
H12	1.0857	3.9868	4.2247	3.1576	2.6864	2.1292	4.7201	4.3794	5.0530	4.7388	1.7558		1.7743
H13	1.0811	4.3613	4.0266	2.6145	3.3131	2.1238	5.0312	5.0312	4.6069	4.6069	1.7743	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.714	C1	C6	O5	114.934
C2	C3	N4	104.244	C2	C3	H9	112.412
C2	C3	H10	112.412	C2	O5	C6	106.840
C3	C2	O5	103.398	C3	C2	H7	113.598
C3	C2	H8	113.598	C3	N4	C6	107.167
N4	C3	H9	110.067	N4	C3	H10	110.067
N4	C6	O5	118.351	O5	C2	H7	108.381
O5	C2	H8	108.381	C6	C1	H11	109.725
C6	C1	H12	109.725	C6	C1	H13	109.566
H7	C2	H8	109.118	H9	C3	H10	107.630
H11	C1	H12	107.917	H11	C1	H13	109.943
H12	C1	H13	109.943

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

using model chemistry: HF/CEP-121G*

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	-0.610
2	C	-0.083
3	C	-0.251
4	N	-0.188
5	O	-0.369
6	C	0.261
7	H	0.166
8	H	0.166
9	H	0.170
10	H	0.170
11	H	0.183
12	H	0.183
13	H	0.203

	x	y	z	Total
	1.024	-1.078	0.000	1.487
CHELPG
AIM
ESP

	x	y	z
x	7.461	0.754	0.000
y	0.754	8.491	0.000
z	0.000	0.000	5.861

<r²>	122.372
(<r²>)^1/2	11.062

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

using model chemistry: HF/CEP-121G*

States and conformations

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