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	hartrees
Energy at 0K	-286.560695
Energy at 298.15K	-286.569628
Nuclear repulsion energy	241.596451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3056	7.03
2	A	3068	2954	57.47
3	A	3058	2944	11.51
4	A	3049	2935	48.73
5	A	1759	1694	149.09
6	A	1540	1483	3.50
7	A	1515	1458	0.39
8	A	1490	1434	11.77
9	A	1427	1373	51.91
10	A	1387	1335	8.22
11	A	1344	1294	9.64
12	A	1260	1213	107.04
13	A	1095	1055	2.93
14	A	1032	993	94.65
15	A	994	957	0.58
16	A	958	922	23.26
17	A	921	887	23.18
18	A	763	735	5.48
19	A	668	644	2.31
20	A	349	336	5.94
21	A	3118	3002	16.03
22	A	3117	3001	45.77
23	A	3078	2963	9.46
24	A	1486	1431	11.35
25	A	1259	1212	0.03
26	A	1231	1185	1.95
27	A	1127	1085	0.00
28	A	1067	1027	3.33
29	A	836	804	0.17
30	A	601	578	4.46
31	A	238	229	11.14
32	A	137	132	1.06
33	A	73	70	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.333	2.122	0.000
C2	0.544	-1.498	0.000
C3	-0.986	-1.284	0.000
N4	-1.163	0.169	0.000
O5	1.077	-0.160	0.000
C6	0.000	0.675	0.000
H7	0.918	-2.011	0.889
H8	0.918	-2.011	-0.889
H9	-1.472	-1.715	0.881
H10	-1.472	-1.715	-0.881
H11	0.931	2.374	0.881
H12	0.931	2.374	-0.881
H13	-0.583	2.710	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6256	3.6523	2.4603	2.3998	1.4852	4.2678	4.2678	4.3310	4.3310	1.0935	1.0935	1.0883
C2	3.6256		1.5445	2.3852	1.4403	2.2392	1.0926	1.0926	2.2106	2.2106	3.9890	3.9890	4.3555
C3	3.6523	1.5445		1.4634	2.3494	2.1925	2.2231	2.2231	1.0947	1.0947	4.2221	4.2221	4.0139
N4	2.4603	2.3852	1.4634		2.2640	1.2681	3.1417	3.1417	2.1024	2.1024	3.1655	3.1655	2.6064
O5	2.3998	1.4403	2.3494	2.2640		1.3625	2.0600	2.0600	3.1135	3.1135	2.6860	2.6860	3.3149
C6	1.4852	2.2392	2.1925	1.2681	1.3625		2.9741	2.9741	2.9416	2.9416	2.1281	2.1281	2.1169
H7	4.2678	1.0926	2.2231	3.1417	2.0600	2.9741		1.7780	2.4079	2.9884	4.3848	4.7284	5.0327
H8	4.2678	1.0926	2.2231	3.1417	2.0600	2.9741	1.7780		2.9884	2.4079	4.7284	4.3848	5.0327
H9	4.3310	2.2106	1.0947	2.1024	3.1135	2.9416	2.4079	2.9884		1.7617	4.7425	5.0590	4.5985
H10	4.3310	2.2106	1.0947	2.1024	3.1135	2.9416	2.9884	2.4079	1.7617		5.0590	4.7425	4.5985
H11	1.0935	3.9890	4.2221	3.1655	2.6860	2.1281	4.3848	4.7284	4.7425	5.0590		1.7611	1.7829
H12	1.0935	3.9890	4.2221	3.1655	2.6860	2.1281	4.7284	4.3848	5.0590	4.7425	1.7611		1.7829
H13	1.0883	4.3555	4.0139	2.6064	3.3149	2.1169	5.0327	5.0327	4.5985	4.5985	1.7829	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.476	C1	C6	O5	114.788
C2	C3	N4	104.904	C2	C3	H9	112.669
C2	C3	H10	112.669	C2	O5	C6	106.018
C3	C2	O5	103.783	C3	C2	H7	113.822
C3	C2	H8	113.822	C3	N4	C6	106.560
N4	C3	H9	109.712	N4	C3	H10	109.712
N4	C6	O5	118.735	O5	C2	H7	108.051
O5	C2	H8	108.051	C6	C1	H11	110.301
C6	C1	H12	110.301	C6	C1	H13	109.725
H7	C2	H8	108.910	H9	C3	H10	107.159
H11	C1	H12	107.269	H11	C1	H13	109.603
H12	C1	H13	109.603

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

using model chemistry: B3PW91/6-311G*

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	-0.697
2	C	-0.268
3	C	-0.391
4	N	-0.333
5	O	-0.323
6	C	0.361
7	H	0.224
8	H	0.224
9	H	0.228
10	H	0.228
11	H	0.245
12	H	0.245
13	H	0.256

	x	y	z	Total
	0.956	-0.950	0.000	1.348
CHELPG
AIM
ESP

<r²>	147.881
(<r²>)^1/2	12.161

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

using model chemistry: B3PW91/6-311G*

States and conformations

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