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	hartrees
Energy at 0K	-286.531351
Energy at 298.15K	-286.540291
HF Energy	-286.531351
Nuclear repulsion energy	241.402939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3049	4.47
2	A'	3101	2954	53.71
3	A'	3086	2940	40.95
4	A'	3078	2932	9.80
5	A'	1783	1699	178.21
6	A'	1549	1476	3.34
7	A'	1523	1451	0.27
8	A'	1483	1413	9.86
9	A'	1440	1372	66.38
10	A'	1393	1327	13.16
11	A'	1362	1298	6.34
12	A'	1280	1219	115.20
13	A'	1107	1055	3.60
14	A'	1058	1008	96.36
15	A'	1008	961	0.60
16	A'	966	920	21.14
17	A'	931	887	20.83
18	A'	767	731	5.26
19	A'	671	639	2.24
20	A'	357	340	6.98
21	A"	3157	3007	37.84
22	A"	3152	3003	6.75
23	A"	3125	2977	5.64
24	A"	1490	1419	11.28
25	A"	1262	1202	0.31
26	A"	1231	1173	2.74
27	A"	1136	1082	0.06
28	A"	1069	1018	3.05
29	A"	850	810	0.24
30	A"	605	576	5.08
31	A"	244	232	12.44
32	A"	117	111	0.96
33	A"	63	60	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.337	2.131	0.000
C2	0.544	-1.503	0.000
C3	-0.985	-1.290	0.000
N4	-1.162	0.167	0.000
O5	1.073	-0.161	0.000
C6	0.000	0.681	0.000
H7	0.916	-2.012	0.892
H8	0.916	-2.012	-0.892
H9	-1.467	-1.721	0.883
H10	-1.467	-1.721	-0.883
H11	0.933	2.376	0.883
H12	0.933	2.376	-0.883
H13	-0.581	2.718	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6392	3.6673	2.4700	2.4065	1.4886	4.2772	4.2772	4.3433	4.3433	1.0935	1.0935	1.0894
C2	3.6392		1.5435	2.3873	1.4426	2.2500	1.0924	1.0924	2.2064	2.2064	3.9974	3.9974	4.3676
C3	3.6673	1.5435		1.4683	2.3474	2.2033	2.2206	2.2206	1.0941	1.0941	4.2311	4.2311	4.0281
N4	2.4700	2.3873	1.4683		2.2588	1.2705	3.1409	3.1409	2.1066	2.1066	3.1699	3.1699	2.6155
O5	2.4065	1.4426	2.3474	2.2588		1.3631	2.0612	2.0612	3.1082	3.1082	2.6900	2.6900	3.3194
C6	1.4886	2.2500	2.2033	1.2705	1.3631		2.9809	2.9809	2.9490	2.9490	2.1274	2.1274	2.1182
H7	4.2772	1.0924	2.2206	3.1409	2.0612	2.9809		1.7833	2.4003	2.9853	4.3887	4.7341	5.0406
H8	4.2772	1.0924	2.2206	3.1409	2.0612	2.9809	1.7833		2.9853	2.4003	4.7341	4.3887	5.0406
H9	4.3433	2.2064	1.0941	2.1066	3.1082	2.9490	2.4003	2.9853		1.7664	4.7479	5.0659	4.6111
H10	4.3433	2.2064	1.0941	2.1066	3.1082	2.9490	2.9853	2.4003	1.7664		5.0659	4.7479	4.6111
H11	1.0935	3.9974	4.2311	3.1699	2.6900	2.1274	4.3887	4.7341	4.7479	5.0659		1.7664	1.7855
H12	1.0935	3.9974	4.2311	3.1699	2.6900	2.1274	4.7341	4.3887	5.0659	4.7479	1.7664		1.7855
H13	1.0894	4.3676	4.0281	2.6155	3.3194	2.1182	5.0406	5.0406	4.6111	4.6111	1.7855	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.900	C1	C6	O5	115.029
C2	C3	N4	104.840	C2	C3	H9	112.429
C2	C3	H10	112.429	C2	O5	C6	106.594
C3	C2	O5	103.595	C3	C2	H7	113.697
C3	C2	H8	113.697	C3	N4	C6	106.900
N4	C3	H9	109.730	N4	C3	H10	109.730
N4	C6	O5	118.071	O5	C2	H7	107.996
O5	C2	H8	107.996	C6	C1	H11	110.015
C6	C1	H12	110.015	C6	C1	H13	109.524
H7	C2	H8	109.417	H9	C3	H10	107.654
H11	C1	H12	107.749	H11	C1	H13	109.759
H12	C1	H13	109.759

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.683
2	C	-0.025
3	C	-0.195
4	N	-0.304
5	O	-0.339
6	C	0.349
7	H	0.155
8	H	0.155
9	H	0.160
10	H	0.160
11	H	0.185
12	H	0.185
13	H	0.195

	x	y	z	Total
	1.046	-1.032	0.000	1.469
CHELPG
AIM
ESP

	x	y	z
x	8.399	0.599	0.000
y	0.599	9.375	0.000
z	0.000	0.000	6.362

<r²>	148.313
(<r²>)^1/2	12.178

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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