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	hartrees
Energy at 0K	-284.918431
Energy at 298.15K	-284.927333
Nuclear repulsion energy	237.823283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3063	2.67
2	A	3102	2976	30.43
3	A	3091	2966	29.05
4	A	3077	2952	4.74
5	A	1713	1644	95.22
6	A	1565	1501	1.42
7	A	1541	1478	2.80
8	A	1530	1467	14.02
9	A	1451	1392	23.75
10	A	1365	1309	14.33
11	A	1324	1270	1.53
12	A	1239	1189	111.03
13	A	1086	1042	1.00
14	A	965	926	49.61
15	A	931	893	1.60
16	A	904	867	44.61
17	A	873	838	17.12
18	A	745	715	9.91
19	A	656	630	3.29
20	A	328	315	5.99
21	A	3162	3033	33.17
22	A	3135	3008	4.64
23	A	3133	3006	1.39
24	A	1536	1473	12.52
25	A	1276	1225	0.12
26	A	1205	1156	0.13
27	A	1113	1068	4.77
28	A	1090	1046	2.39
29	A	832	799	0.01
30	A	576	553	4.53
31	A	236	226	14.51
32	A	138	133	1.81
33	A	119	114	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.359	2.144	0.000
C2	0.530	-1.541	0.000
C3	-1.014	-1.302	0.000
N4	-1.175	0.195	0.000
O5	1.105	-0.167	0.000
C6	0.000	0.700	0.000
H7	0.883	-2.054	0.897
H8	0.883	-2.054	-0.897
H9	-1.498	-1.711	0.891
H10	-1.498	-1.711	-0.891
H11	0.961	2.378	0.885
H12	0.961	2.378	-0.885
H13	-0.554	2.742	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6894	3.7094	2.4800	2.4288	1.4883	4.3247	4.3247	4.3705	4.3705	1.0957	1.0957	1.0905
C2	3.6894		1.5618	2.4327	1.4895	2.3027	1.0921	1.0921	2.2217	2.2217	4.0408	4.0408	4.4177
C3	3.7094	1.5618		1.5055	2.4032	2.2438	2.2287	2.2287	1.0935	1.0935	4.2689	4.2689	4.0697
N4	2.4800	2.4327	1.5055		2.3078	1.2785	3.1771	3.1771	2.1281	2.1281	3.1794	3.1794	2.6214
O5	2.4288	1.4895	2.4032	2.3078		1.4042	2.1009	2.1009	3.1547	3.1547	2.6984	2.6984	3.3483
C6	1.4883	2.3027	2.2438	1.2785	1.4042		3.0276	3.0276	2.9747	2.9747	2.1266	2.1266	2.1156
H7	4.3247	1.0921	2.2287	3.1771	2.1009	3.0276		1.7949	2.4058	2.9977	4.4322	4.7773	5.0857
H8	4.3247	1.0921	2.2287	3.1771	2.1009	3.0276	1.7949		2.9977	2.4058	4.7773	4.4322	5.0857
H9	4.3705	2.2217	1.0935	2.1281	3.1547	2.9747	2.4058	2.9977		1.7820	4.7710	5.0908	4.6377
H10	4.3705	2.2217	1.0935	2.1281	3.1547	2.9747	2.9977	2.4058	1.7820		5.0908	4.7710	4.6377
H11	1.0957	4.0408	4.2689	3.1794	2.6984	2.1266	4.4322	4.7773	4.7710	5.0908		1.7702	1.7915
H12	1.0957	4.0408	4.2689	3.1794	2.6984	2.1266	4.7773	4.4322	5.0908	4.7710	1.7702		1.7915
H13	1.0905	4.4177	4.0697	2.6214	3.3483	2.1156	5.0857	5.0857	4.6377	4.6377	1.7915	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.205	C1	C6	O5	114.184
C2	C3	N4	104.943	C2	C3	H9	112.389
C2	C3	H10	112.389	C2	O5	C6	105.419
C3	C2	O5	103.898	C3	C2	H7	113.037
C3	C2	H8	113.037	C3	N4	C6	107.129
N4	C3	H9	108.907	N4	C3	H10	108.907
N4	C6	O5	118.611	O5	C2	H7	107.947
O5	C2	H8	107.947	C6	C1	H11	109.836
C6	C1	H12	109.836	C6	C1	H13	109.278
H7	C2	H8	110.518	H9	C3	H10	109.139
H11	C1	H12	107.759	H11	C1	H13	110.058
H12	C1	H13	110.058

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

using model chemistry: B3PW91/3-21G*

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	-0.674
2	C	-0.228
3	C	-0.352
4	N	-0.487
5	O	-0.487
6	C	0.523
7	H	0.235
8	H	0.235
9	H	0.243
10	H	0.243
11	H	0.248
12	H	0.248
13	H	0.253

	x	y	z	Total
	0.708	-1.112	0.000	1.319
CHELPG
AIM
ESP

<r²>	151.352
(<r²>)^1/2	12.303

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

using model chemistry: B3PW91/3-21G*

States and conformations

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