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	hartrees
Energy at 0K	-286.268576
Energy at 298.15K	-286.277323
Nuclear repulsion energy	239.309433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3100	2.85
2	A	2990	2972	11.37
3	A	2978	2960	51.25
4	A	2962	2945	46.01
5	A	1696	1686	120.16
6	A	1447	1438	3.74
7	A	1419	1411	0.32
8	A	1399	1391	7.79
9	A	1355	1347	60.38
10	A	1314	1306	8.20
11	A	1275	1268	10.91
12	A	1206	1199	68.75
13	A	1045	1039	6.19
14	A	981	976	83.47
15	A	955	950	0.74
16	A	923	918	17.75
17	A	883	878	20.95
18	A	737	733	4.89
19	A	653	650	2.13
20	A	336	334	5.00
21	A	3059	3041	5.84
22	A	3028	3010	42.24
23	A	2993	2976	6.46
24	A	1394	1386	8.98
25	A	1191	1184	0.10
26	A	1160	1153	1.29
27	A	1069	1063	0.00
28	A	1008	1002	3.16
29	A	795	790	0.00
30	A	572	568	2.79
31	A	229	227	9.11
32	A	137	136	1.22
33	A	59	59	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.331	2.136	0.000
C2	0.549	-1.507	0.000
C3	-0.989	-1.292	0.000
N4	-1.180	0.168	0.000
O5	1.094	-0.158	0.000
C6	0.000	0.680	0.000
H7	0.929	-2.031	0.901
H8	0.929	-2.031	-0.901
H9	-1.482	-1.735	0.892
H10	-1.482	-1.735	-0.892
H11	0.938	2.392	0.891
H12	0.938	2.392	-0.891
H13	-0.600	2.727	0.000

	C1	C2	C3	N4	O5	C6	H7	H8	H9	H10	H11	H12	H13
C1		3.6493	3.6732	2.4803	2.4169	1.4925	4.3047	4.3047	4.3665	4.3665	1.1087	1.1087	1.1031
C2	3.6493		1.5529	2.4074	1.4552	2.2551	1.1094	1.1094	2.2296	2.2296	4.0189	4.0189	4.3875
C3	3.6732	1.5529		1.4730	2.3716	2.2065	2.2440	2.2440	1.1110	1.1110	4.2524	4.2524	4.0382
N4	2.4803	2.4074	1.4730		2.2966	1.2861	3.1772	3.1772	2.1239	2.1239	3.1976	3.1976	2.6237
O5	2.4169	1.4552	2.3716	2.2966		1.3777	2.0853	2.0853	3.1492	3.1492	2.7059	2.7059	3.3455
C6	1.4925	2.2551	2.2065	1.2861	1.3777		3.0042	3.0042	2.9710	2.9710	2.1460	2.1460	2.1332
H7	4.3047	1.1094	2.2440	3.1772	2.0853	3.0042		1.8025	2.4285	3.0186	4.4233	4.7728	5.0785
H8	4.3047	1.1094	2.2440	3.1772	2.0853	3.0042	1.8025		3.0186	2.4285	4.7728	4.4233	5.0785
H9	4.3665	2.2296	1.1110	2.1239	3.1492	2.9710	2.4285	3.0186		1.7833	4.7847	5.1062	4.6355
H10	4.3665	2.2296	1.1110	2.1239	3.1492	2.9710	3.0186	2.4285	1.7833		5.1062	4.7847	4.6355
H11	1.1087	4.0189	4.2524	3.1976	2.7059	2.1460	4.4233	4.7728	4.7847	5.1062		1.7830	1.8091
H12	1.1087	4.0189	4.2524	3.1976	2.7059	2.1460	4.7728	4.4233	5.1062	4.7847	1.7830		1.8091
H13	1.1031	4.3875	4.0382	2.6237	3.3455	2.1332	5.0785	5.0785	4.6355	4.6355	1.8091	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	N4	126.253	C1	C6	O5	114.663
C2	C3	N4	105.394	C2	C3	H9	112.588
C2	C3	H10	112.588	C2	O5	C6	105.480
C3	C2	O5	104.028	C3	C2	H7	113.847
C3	C2	H8	113.847	C3	N4	C6	106.014
N4	C3	H9	109.765	N4	C3	H10	109.765
N4	C6	O5	119.084	O5	C2	H7	108.046
O5	C2	H8	108.046	C6	C1	H11	110.308
C6	C1	H12	110.308	C6	C1	H13	109.632
H7	C2	H8	108.649	H9	C3	H10	106.748
H11	C1	H12	107.045	H11	C1	H13	109.756
H12	C1	H13	109.756

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.010
2	C	0.081
3	C	0.011
4	N	-0.245
5	O	-0.248
6	C	0.065
7	H	0.039
8	H	0.039
9	H	0.037
10	H	0.037
11	H	0.059
12	H	0.059
13	H	0.056

	x	y	z	Total
	0.945	-0.740	0.000	1.200
CHELPG
AIM
ESP

	x	y	z
x	7.768	0.711	0.000
y	0.711	9.770	0.000
z	0.000	0.000	5.908

<r²>	150.039
(<r²>)^1/2	12.249

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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