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	hartrees
Energy at 0K	-286.617601
Energy at 298.15K	-286.626562
HF Energy	-286.617601
Nuclear repulsion energy	242.198497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3045	4.29
2	A'	3089	2954	57.03
3	A'	3076	2942	35.62
4	A'	3068	2935	8.01
5	A'	1770	1693	171.80
6	A'	1545	1478	3.98
7	A'	1522	1456	0.46
8	A'	1477	1412	10.88
9	A'	1433	1371	56.61
10	A'	1389	1328	12.30
11	A'	1358	1300	4.03
12	A'	1275	1220	110.61
13	A'	1103	1055	3.15
14	A'	1049	1003	94.52
15	A'	1004	960	0.73
16	A'	965	923	21.18
17	A'	929	889	21.10
18	A'	766	733	5.14
19	A'	671	642	1.83
20	A'	358	342	6.50
21	A"	3138	3002	37.16
22	A"	3133	2997	6.39
23	A"	3107	2972	3.71
24	A"	1486	1421	8.97
25	A"	1266	1211	0.34
26	A"	1233	1179	2.84
27	A"	1136	1087	0.08
28	A"	1070	1023	2.99
29	A"	850	813	0.20
30	A"	613	587	4.66
31	A"	246	235	10.80
32	A"	111	106	0.75
33	A"	72	69	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.334	2.124	0.000
C2	0.541	-1.498	0.000
C3	-0.982	-1.287	0.000
N4	-1.156	0.168	0.000
O5	1.071	-0.159	0.000
C6	0.000	0.678	0.000
H7	0.909	-2.007	0.888
H8	0.909	-2.007	-0.888
H9	-1.461	-1.717	0.880
H10	-1.461	-1.717	-0.880
H11	0.928	2.368	0.880
H12	0.928	2.368	-0.880
H13	-0.580	2.708	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6271	3.6559	2.4590	2.3985	1.4842	4.2645	4.2645	4.3295	4.3295	1.0896	1.0896	1.0854
C2	3.6271		1.5376	2.3777	1.4398	2.2414	1.0885	1.0885	2.1972	2.1972	3.9833	3.9833	4.3527
C3	3.6559	1.5376		1.4651	2.3427	2.1965	2.2106	2.2106	1.0900	1.0900	4.2171	4.2171	4.0154
N4	2.4590	2.3777	1.4651		2.2510	1.2637	3.1285	3.1285	2.1021	2.1021	3.1561	3.1561	2.6050
O5	2.3985	1.4398	2.3427	2.2510		1.3588	2.0572	2.0572	3.0999	3.0999	2.6794	2.6794	3.3087
C6	1.4842	2.2414	2.1965	1.2637	1.3588		2.9707	2.9707	2.9396	2.9396	2.1198	2.1198	2.1120
H7	4.2645	1.0885	2.2106	3.1285	2.0572	2.9707		1.7765	2.3877	2.9712	4.3754	4.7192	5.0246
H8	4.2645	1.0885	2.2106	3.1285	2.0572	2.9707	1.7765		2.9712	2.3877	4.7192	4.3754	5.0246
H9	4.3295	2.1972	1.0900	2.1021	3.0999	2.9396	2.3877	2.9712		1.7603	4.7321	5.0488	4.5968
H10	4.3295	2.1972	1.0900	2.1021	3.0999	2.9396	2.9712	2.3877	1.7603		5.0488	4.7321	4.5968
H11	1.0896	3.9833	4.2171	3.1561	2.6794	2.1198	4.3754	4.7192	4.7321	5.0488		1.7599	1.7796
H12	1.0896	3.9833	4.2171	3.1561	2.6794	2.1198	4.7192	4.3754	5.0488	4.7321	1.7599		1.7796
H13	1.0854	4.3527	4.0154	2.6050	3.3087	2.1120	5.0246	5.0246	4.5968	4.5968	1.7796	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.797	C1	C6	O5	114.989
C2	C3	N4	104.693	C2	C3	H9	112.368
C2	C3	H10	112.368	C2	O5	C6	106.393
C3	C2	O5	103.729	C3	C2	H7	113.556
C3	C2	H8	113.556	C3	N4	C6	106.970
N4	C3	H9	109.844	N4	C3	H10	109.844
N4	C6	O5	118.214	O5	C2	H7	108.109
O5	C2	H8	108.109	C6	C1	H11	109.950
C6	C1	H12	109.950	C6	C1	H13	109.584
H7	C2	H8	109.377	H9	C3	H10	107.700
H11	C1	H12	107.721	H11	C1	H13	109.806
H12	C1	H13	109.806

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.657
2	C	-0.186
3	C	-0.188
4	N	-0.597
5	O	-0.514
6	C	0.394
7	H	0.239
8	H	0.239
9	H	0.239
10	H	0.239
11	H	0.265
12	H	0.265
13	H	0.263

	x	y	z	Total
	1.056	-0.884	0.000	1.377
CHELPG
AIM
ESP

	x	y	z
x	8.803	0.555	0.000
y	0.555	10.103	0.000
z	0.000	0.000	6.740

<r²>	147.449
(<r²>)^1/2	12.143

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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