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	hartrees
Energy at 0K	-286.423512
Energy at 298.15K	-286.432284
HF Energy	-286.423512
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3067	8.35
2	A'	3015	2956	60.39
3	A'	3009	2950	13.86
4	A'	2995	2936	56.07
5	A'	1704	1671	121.84
6	A'	1523	1493	0.61
7	A'	1499	1469	0.57
8	A'	1479	1450	10.45
9	A'	1408	1380	24.72
10	A'	1359	1333	17.57
11	A'	1320	1294	16.85
12	A'	1227	1203	95.89
13	A'	1064	1043	0.80
14	A'	975	956	91.89
15	A'	954	936	5.91
16	A'	928	910	22.93
17	A'	886	868	18.17
18	A'	742	728	5.06
19	A'	654	641	1.87
20	A'	342	335	5.55
21	A"	3069	3008	13.75
22	A"	3064	3004	56.40
23	A"	3026	2966	11.54
24	A"	1477	1448	8.19
25	A"	1233	1209	0.09
26	A"	1198	1174	1.07
27	A"	1107	1085	0.02
28	A"	1052	1031	3.34
29	A"	821	805	0.20
30	A"	576	565	4.83
31	A"	228	223	9.92
32	A"	126	124	0.96
33	A"	73	72	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.338	2.137	0.000
C2	0.546	-1.512	0.000
C3	-0.995	-1.292	0.000
N4	-1.177	0.172	0.000
O5	1.091	-0.161	0.000
C6	0.000	0.680	0.000
H7	0.920	-2.028	0.895
H8	0.920	-2.028	-0.895
H9	-1.480	-1.726	0.887
H10	-1.480	-1.726	-0.887
H11	0.938	2.390	0.886
H12	0.938	2.390	-0.886
H13	-0.585	2.726	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6549	3.6787	2.4807	2.4185	1.4956	4.2996	4.2996	4.3612	4.3612	1.0996	1.0996	1.0945
C2	3.6549		1.5565	2.4093	1.4565	2.2590	1.0986	1.0986	2.2227	2.2227	4.0202	4.0202	4.3865
C3	3.6787	1.5565		1.4754	2.3724	2.2086	2.2380	2.2380	1.1007	1.1007	4.2514	4.2514	4.0391
N4	2.4807	2.4093	1.4754		2.2920	1.2815	3.1682	3.1682	2.1176	2.1176	3.1897	3.1897	2.6218
O5	2.4185	1.4565	2.3724	2.2920		1.3777	2.0773	2.0773	3.1384	3.1384	2.7048	2.7048	3.3383
C6	1.4956	2.2590	2.2086	1.2815	1.3777		2.9967	2.9967	2.9614	2.9614	2.1420	2.1420	2.1281
H7	4.2996	1.0986	2.2380	3.1682	2.0773	2.9967		1.7901	2.4194	3.0048	4.4177	4.7632	5.0662
H8	4.2996	1.0986	2.2380	3.1682	2.0773	2.9967	1.7901		3.0048	2.4194	4.7632	4.4177	5.0662
H9	4.3612	2.2227	1.1007	2.1176	3.1384	2.9614	2.4194	3.0048		1.7738	4.7742	5.0928	4.6278
H10	4.3612	2.2227	1.1007	2.1176	3.1384	2.9614	3.0048	2.4194	1.7738		5.0928	4.7742	4.6278
H11	1.0996	4.0202	4.2514	3.1897	2.7048	2.1420	4.4177	4.7632	4.7742	5.0928		1.7722	1.7934
H12	1.0996	4.0202	4.2514	3.1897	2.7048	2.1420	4.7632	4.4177	5.0928	4.7742	1.7722		1.7934
H13	1.0945	4.3865	4.0391	2.6218	3.3383	2.1281	5.0662	5.0662	4.6278	4.6278	1.7934	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.581	C1	C6	O5	114.728
C2	C3	N4	105.129	C2	C3	H9	112.434
C2	C3	H10	112.434	C2	O5	C6	105.956
C3	C2	O5	103.772	C3	C2	H7	113.744
C3	C2	H8	113.744	C3	N4	C6	106.452
N4	C3	H9	109.756	N4	C3	H10	109.756
N4	C6	O5	118.691	O5	C2	H7	108.077
O5	C2	H8	108.077	C6	C1	H11	110.305
C6	C1	H12	110.305	C6	C1	H13	109.604
H7	C2	H8	109.025	H9	C3	H10	107.320
H11	C1	H12	107.372	H11	C1	H13	109.611
H12	C1	H13	109.611

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

using model chemistry: B97D3/6-31G*

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	-0.528
2	C	-0.073
3	C	-0.195
4	N	-0.433
5	O	-0.460
6	C	0.500
7	H	0.159
8	H	0.159
9	H	0.161
10	H	0.161
11	H	0.180
12	H	0.180
13	H	0.190

	x	y	z	Total
	0.948	-0.877	0.000	1.292
CHELPG
AIM
ESP

	x	y	z
x	7.505	0.671	0.000
y	0.671	9.181	0.000
z	0.000	0.000	5.613

<r²>	149.693
(<r²>)^1/2	12.235

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

using model chemistry: B97D3/6-31G*

States and conformations

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