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	hartrees
Energy at 0K	-286.606999
Energy at 298.15K	-286.615954
Nuclear repulsion energy	242.048569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3054	4.70
2	A	3081	2948	51.37
3	A	3073	2940	8.86
4	A	3064	2931	42.50
5	A	1776	1699	156.36
6	A	1534	1467	4.42
7	A	1507	1442	0.37
8	A	1479	1415	10.29
9	A	1426	1364	62.67
10	A	1385	1325	7.20
11	A	1342	1284	8.64
12	A	1266	1211	101.75
13	A	1100	1053	4.18
14	A	1047	1001	94.20
15	A	1002	958	0.67
16	A	962	921	21.13
17	A	929	889	22.71
18	A	768	735	5.53
19	A	673	644	2.39
20	A	351	336	5.97
21	A	3137	3001	8.50
22	A	3131	2995	43.17
23	A	3094	2960	7.57
24	A	1476	1412	10.82
25	A	1254	1199	0.02
26	A	1227	1173	2.22
27	A	1123	1075	0.00
28	A	1064	1018	3.44
29	A	834	798	0.16
30	A	604	577	4.64
31	A	240	229	11.08
32	A	139	133	1.08
33	A	65	62	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	2.119	0.000
C2	0.544	-1.494	0.000
C3	-0.984	-1.282	0.000
N4	-1.160	0.168	0.000
O5	1.074	-0.159	0.000
C6	0.000	0.674	0.000
H7	0.915	-2.008	0.888
H8	0.915	-2.008	-0.888
H9	-1.467	-1.714	0.880
H10	-1.467	-1.714	-0.880
H11	0.930	2.365	0.880
H12	0.930	2.365	-0.880
H13	-0.584	2.703	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6195	3.6469	2.4565	2.3953	1.4832	4.2618	4.2618	4.3246	4.3246	1.0919	1.0919	1.0868
C2	3.6195		1.5425	2.3812	1.4370	2.2351	1.0911	1.0911	2.2063	2.2063	3.9775	3.9775	4.3464
C3	3.6469	1.5425		1.4611	2.3446	2.1891	2.2183	2.2183	1.0930	1.0930	4.2118	4.2118	4.0053
N4	2.4565	2.3812	1.4611		2.2585	1.2657	3.1359	3.1359	2.1001	2.1001	3.1577	3.1577	2.5997
O5	2.3953	1.4370	2.3446	2.2585		1.3589	2.0582	2.0582	3.1066	3.1066	2.6770	2.6770	3.3074
C6	1.4832	2.2351	2.1891	1.2657	1.3589		2.9697	2.9697	2.9370	2.9370	2.1217	2.1217	2.1119
H7	4.2618	1.0911	2.2183	3.1359	2.0582	2.9697		1.7763	2.4001	2.9811	4.3738	4.7178	5.0234
H8	4.2618	1.0911	2.2183	3.1359	2.0582	2.9697	1.7763		2.9811	2.4001	4.7178	4.3738	5.0234
H9	4.3246	2.2063	1.0930	2.1001	3.1066	2.9370	2.4001	2.9811		1.7603	4.7310	5.0480	4.5895
H10	4.3246	2.2063	1.0930	2.1001	3.1066	2.9370	2.9811	2.4001	1.7603		5.0480	4.7310	4.5895
H11	1.0919	3.9775	4.2118	3.1577	2.6770	2.1217	4.3738	4.7178	4.7310	5.0480		1.7607	1.7831
H12	1.0919	3.9775	4.2118	3.1577	2.6770	2.1217	4.7178	4.3738	5.0480	4.7310	1.7607		1.7831
H13	1.0868	4.3464	4.0053	2.5997	3.3074	2.1119	5.0234	5.0234	4.5895	4.5895	1.7831	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.489	C1	C6	O5	114.803
C2	C3	N4	104.858	C2	C3	H9	112.565
C2	C3	H10	112.565	C2	O5	C6	106.117
C3	C2	O5	103.739	C3	C2	H7	113.659
C3	C2	H8	113.659	C3	N4	C6	106.578
N4	C3	H9	109.783	N4	C3	H10	109.783
N4	C6	O5	118.708	O5	C2	H7	108.220
O5	C2	H8	108.220	C6	C1	H11	110.032
C6	C1	H12	110.032	C6	C1	H13	109.561
H7	C2	H8	108.975	H9	C3	H10	107.273
H11	C1	H12	107.470	H11	C1	H13	109.861
H12	C1	H13	109.861

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

using model chemistry: mPW1PW91/6-311G**

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	-0.290
2	C	-0.059
3	C	-0.175
4	N	-0.358
5	O	-0.343
6	C	0.246
7	H	0.133
8	H	0.133
9	H	0.136
10	H	0.136
11	H	0.144
12	H	0.144
13	H	0.152

	x	y	z	Total
	0.972	-0.920	0.000	1.338
CHELPG
AIM
ESP

	x	y	z
x	7.671	0.686	0.000
y	0.686	9.235	0.000
z	0.000	0.000	5.845

<r²>	147.352
(<r²>)^1/2	12.139

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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