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	hartrees
Energy at 0K	-244.781948
Energy at 298.15K	-244.786519
HF Energy	-244.781948
Nuclear repulsion energy	163.478612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3198	0.87
2	A'	3213	3176	3.63
3	A'	3194	3158	3.18
4	A'	1548	1531	15.95
5	A'	1508	1491	22.31
6	A'	1343	1327	2.08
7	A'	1208	1195	0.75
8	A'	1164	1151	24.06
9	A'	1159	1146	2.49
10	A'	1073	1061	2.22
11	A'	1067	1055	38.16
12	A'	910	900	21.28
13	A'	895	885	13.05
14	A"	847	837	2.82
15	A"	799	790	22.87
16	A"	733	724	36.82
17	A"	660	652	28.48
18	A"	624	617	4.23

Atom	x (Å)	y (Å)
O1	-1.098	0.310
C2	0.000	1.099
N3	1.123	0.456
C4	0.755	-0.875
C5	-0.601	-0.958
H6	-0.170	2.180
H7	1.496	-1.680
H8	-1.331	-1.771

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3522	2.2266	2.1998	1.3621	2.0877	3.2700	2.0936
C2	1.3522		1.2943	2.1130	2.1425	1.0943	3.1561	3.1629
N3	2.2266	1.2943		1.3808	2.2297	2.1549	2.1684	3.3138
C4	2.1998	2.1130	1.3808		1.3583	3.1915	1.0945	2.2702
C5	1.3621	2.1425	2.2297	1.3583		3.1672	2.2178	1.0926
H6	2.0877	1.0943	2.1549	3.1915	3.1672		4.2041	4.1175
H7	3.2700	3.1561	2.1684	1.0945	2.2178	4.2041		2.8286
H8	2.0936	3.1629	3.3138	2.2702	1.0926	4.1175	2.8286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.545	O1	C2	H6	116.765
O1	C5	C4	107.921	O1	C5	H8	116.629
C2	O1	C5	104.250	C2	N3	C4	104.301
N3	C2	H6	128.691	N3	C4	C5	108.982
N3	C4	H7	121.905	C4	C5	H8	135.450
C5	C4	H7	129.113

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: LSDA/aug-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	O	-0.212
2	C	0.355
3	N	-0.144
4	C	0.267
5	C	0.691
6	H	-0.268
7	H	-0.311
8	H	-0.378

	x	y	z	Total
	-1.387	-0.815	0.000	1.609
CHELPG
AIM
ESP

	x	y	z
x	7.192	0.171	0.000
y	0.171	8.062	-0.001
z	0.000	-0.001	4.551

<r²>	75.979
(<r²>)^1/2	8.717

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)