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	hartrees
Energy at 0K	-286.723095
Energy at 298.15K	-286.731977
HF Energy	-286.723095
Nuclear repulsion energy	240.932370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3054	6.55
2	A'	3051	2954	57.16
3	A'	3043	2947	10.96
4	A'	3034	2938	44.52
5	A'	1726	1671	139.33
6	A'	1534	1486	1.54
7	A'	1511	1463	0.12
8	A'	1488	1441	11.54
9	A'	1419	1374	27.32
10	A'	1376	1333	16.55
11	A'	1332	1290	10.79
12	A'	1242	1202	102.40
13	A'	1077	1043	1.32
14	A'	996	964	89.71
15	A'	972	941	0.28
16	A'	943	913	28.37
17	A'	903	875	22.20
18	A'	747	724	6.10
19	A'	656	635	1.97
20	A'	341	330	5.60
21	A"	3097	2999	14.44
22	A"	3097	2999	39.33
23	A"	3060	2963	7.50
24	A"	1487	1440	7.46
25	A"	1252	1212	0.10
26	A"	1212	1173	2.42
27	A"	1119	1084	0.05
28	A"	1063	1029	2.01
29	A"	822	796	0.28
30	A"	594	576	3.90
31	A"	235	228	10.12
32	A"	135	131	0.69
33	A"	66	64	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.337	2.128	0.000
C2	0.546	-1.500	0.000
C3	-0.992	-1.288	0.000
N4	-1.164	0.169	0.000
O5	1.079	-0.159	0.000
C6	0.000	0.676	0.000
H7	0.915	-2.016	0.888
H8	0.915	-2.016	-0.888
H9	-1.474	-1.719	0.880
H10	-1.474	-1.719	-0.880
H11	0.934	2.374	0.881
H12	0.934	2.374	-0.881
H13	-0.579	2.713	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6335	3.6652	2.4675	2.4042	1.4909	4.2769	4.2769	4.3419	4.3419	1.0920	1.0920	1.0866
C2	3.6335		1.5526	2.3895	1.4423	2.2428	1.0912	1.0912	2.2151	2.2151	3.9911	3.9911	4.3599
C3	3.6652	1.5526		1.4673	2.3581	2.1998	2.2254	2.2254	1.0925	1.0925	4.2298	4.2298	4.0218
N4	2.4675	2.3895	1.4673		2.2662	1.2692	3.1436	3.1436	2.1061	2.1061	3.1678	3.1678	2.6097
O5	2.4042	1.4423	2.3581	2.2662		1.3638	2.0647	2.0647	3.1185	3.1185	2.6856	2.6856	3.3157
C6	1.4909	2.2428	2.1998	1.2692	1.3638		2.9780	2.9780	2.9464	2.9464	2.1287	2.1287	2.1176
H7	4.2769	1.0912	2.2254	3.1436	2.0647	2.9780		1.7762	2.4074	2.9872	4.3896	4.7326	5.0375
H8	4.2769	1.0912	2.2254	3.1436	2.0647	2.9780	1.7762		2.9872	2.4074	4.7326	4.3896	5.0375
H9	4.3419	2.2151	1.0925	2.1061	3.1185	2.9464	2.4074	2.9872		1.7607	4.7483	5.0644	4.6057
H10	4.3419	2.2151	1.0925	2.1061	3.1185	2.9464	2.9872	2.4074	1.7607		5.0644	4.7483	4.6057
H11	1.0920	3.9911	4.2298	3.1678	2.6856	2.1287	4.3896	4.7326	4.7483	5.0644		1.7619	1.7829
H12	1.0920	3.9911	4.2298	3.1678	2.6856	2.1287	4.7326	4.3896	5.0644	4.7483	1.7619		1.7829
H13	1.0866	4.3599	4.0218	2.6097	3.3157	2.1176	5.0375	5.0375	4.6057	4.6057	1.7829	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.576	C1	C6	O5	114.675
C2	C3	N4	104.565	C2	C3	H9	112.583
C2	C3	H10	112.583	C2	O5	C6	106.084
C3	C2	O5	103.819	C3	C2	H7	113.499
C3	C2	H8	113.499	C3	N4	C6	106.783
N4	C3	H9	109.857	N4	C3	H10	109.857
N4	C6	O5	118.749	O5	C2	H7	108.370
O5	C2	H8	108.370	C6	C1	H11	110.048
C6	C1	H12	110.048	C6	C1	H13	109.490
H7	C2	H8	108.953	H9	C3	H10	107.382
H11	C1	H12	107.549	H11	C1	H13	109.842
H12	C1	H13	109.842

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

using model chemistry: TPSSh/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	-0.195
2	C	0.040
3	C	-0.024
4	N	-0.254
5	O	-0.265
6	C	0.178
7	H	0.063
8	H	0.063
9	H	0.062
10	H	0.062
11	H	0.086
12	H	0.086
13	H	0.098

	x	y	z	Total
	0.963	-0.847	0.000	1.283
CHELPG
AIM
ESP

	x	y	z
x	8.281	0.642	0.000
y	0.642	10.043	0.000
z	0.000	0.000	6.342

<r²>	148.574
(<r²>)^1/2	12.189

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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