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	hartrees
Energy at 0K	-283.839980
Energy at 298.15K	-283.848897
HF Energy	-283.246911
Nuclear repulsion energy	235.689879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3062	4.03
2	A	3135	2992	24.08
3	A	3126	2984	25.64
4	A	3106	2965	5.05
5	A	1657	1581	39.18
6	A	1613	1539	0.14
7	A	1589	1517	2.65
8	A	1575	1503	18.35
9	A	1487	1419	12.94
10	A	1379	1316	9.23
11	A	1341	1280	2.49
12	A	1240	1184	97.08
13	A	1090	1041	8.96
14	A	950	907	43.42
15	A	914	873	3.28
16	A	877	837	46.02
17	A	847	809	14.70
18	A	734	701	9.92
19	A	644	614	4.01
20	A	333	318	5.04
21	A	3199	3053	34.46
22	A	3175	3031	0.11
23	A	3172	3028	6.15
24	A	1581	1509	8.97
25	A	1297	1238	0.20
26	A	1217	1161	0.21
27	A	1141	1089	2.78
28	A	1110	1059	0.73
29	A	855	816	0.13
30	A	567	542	4.76
31	A	237	226	13.07
32	A	142	135	1.40
33	A	120	114	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.372	2.159	0.000
C2	0.528	-1.557	0.000
C3	-1.025	-1.316	0.000
N4	-1.191	0.208	0.000
O5	1.120	-0.171	0.000
C6	0.000	0.706	0.000
H7	0.875	-2.071	0.898
H8	0.875	-2.071	-0.898
H9	-1.508	-1.718	0.893
H10	-1.508	-1.718	-0.893
H11	0.969	2.390	0.887
H12	0.969	2.390	-0.887
H13	-0.543	2.753	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.7199	3.7455	2.5001	2.4477	1.5000	4.3535	4.3535	4.4001	4.4001	1.0941	1.0941	1.0910
C2	3.7199		1.5723	2.4647	1.5073	2.3243	1.0910	1.0910	2.2289	2.2289	4.0699	4.0699	4.4416
C3	3.7455	1.5723		1.5331	2.4320	2.2671	2.2333	2.2333	1.0917	1.0917	4.3010	4.3010	4.0974
N4	2.5001	2.4647	1.5331		2.3428	1.2913	3.2048	3.2048	2.1464	2.1464	3.1961	3.1961	2.6261
O5	2.4477	1.5073	2.4320	2.3428		1.4230	2.1154	2.1154	3.1773	3.1773	2.7149	2.7149	3.3644
C6	1.5000	2.3243	2.2671	1.2913	1.4230		3.0468	3.0468	2.9909	2.9909	2.1359	2.1359	2.1179
H7	4.3535	1.0910	2.2333	3.2048	2.1154	3.0468		1.7961	2.4085	3.0016	4.4620	4.8059	5.1076
H8	4.3535	1.0910	2.2333	3.2048	2.1154	3.0468	1.7961		3.0016	2.4085	4.8059	4.4620	5.1076
H9	4.4001	2.2289	1.0917	2.1464	3.1773	2.9909	2.4085	3.0016		1.7866	4.7966	5.1164	4.6600
H10	4.4001	2.2289	1.0917	2.1464	3.1773	2.9909	3.0016	2.4085	1.7866		5.1164	4.7966	4.6600
H11	1.0941	4.0699	4.3010	3.1961	2.7149	2.1359	4.4620	4.8059	4.7966	5.1164		1.7745	1.7905
H12	1.0941	4.0699	4.3010	3.1961	2.7149	2.1359	4.8059	4.4620	5.1164	4.7966	1.7745		1.7905
H13	1.0910	4.4416	4.0974	2.6261	3.3644	2.1179	5.1076	5.1076	4.6600	4.6600	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	127.032	C1	C6	O5	113.709
C2	C3	N4	105.056	C2	C3	H9	112.322
C2	C3	H10	112.322	C2	O5	C6	104.933
C3	C2	O5	104.293	C3	C2	H7	112.725
C3	C2	H8	112.725	C3	N4	C6	106.459
N4	C3	H9	108.548	N4	C3	H10	108.548
N4	C6	O5	119.259	O5	C2	H7	107.936
O5	C2	H8	107.936	C6	C1	H11	109.860
C6	C1	H12	109.860	C6	C1	H13	108.621
H7	C2	H8	110.799	H9	C3	H10	109.815
H11	C1	H12	108.384	H11	C1	H13	110.055
H12	C1	H13	110.055

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.640	0.051
2	C	-0.154	0.050
3	C	-0.307	0.096
4	N	-0.582	0.047
5	O	-0.627	0.047
6	C	0.642	0.135
7	H	0.229	-0.630
8	H	0.229	-0.464
9	H	0.238	0.798
10	H	0.238	0.194
11	H	0.243	0.185
12	H	0.243	0.194
13	H	0.248	-0.701

	x	y	z	Total
	0.609	-1.267	0.000	1.406
CHELPG
AIM
ESP	-1.164	-0.713	0.002	1.365

	x	y	z
x	8.292	-0.254	0.000
y	-0.254	6.557	-0.000
z	0.000	-0.000	4.980

<r²>	154.088
(<r²>)^1/2	12.413

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

using model chemistry: MP2/3-21G

States and conformations

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