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	hartrees
Energy at 0K	-244.854339
Energy at 298.15K	-244.858923
HF Energy	-244.854339
Nuclear repulsion energy	164.280006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3187	0.85
2	A'	3192	3162	3.81
3	A'	3180	3150	2.90
4	A'	1550	1535	17.27
5	A'	1506	1492	22.86
6	A'	1343	1331	2.20
7	A'	1219	1207	0.40
8	A'	1161	1150	24.56
9	A'	1156	1145	5.10
10	A'	1079	1069	2.01
11	A'	1071	1061	37.15
12	A'	913	905	20.99
13	A'	899	891	14.47
14	A"	858	850	1.88
15	A"	804	796	21.99
16	A"	740	733	36.18
17	A"	662	656	28.42
18	A"	627	622	4.02

Atom	x (Å)	y (Å)
O1	-1.094	0.308
C2	0.000	1.095
N3	1.117	0.456
C4	0.750	-0.871
C5	-0.595	-0.955
H6	-0.169	2.168
H7	1.487	-1.669
H8	-1.318	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3474	2.2156	2.1889	1.3582	2.0777	3.2509	2.0831
C2	1.3474		1.2866	2.1039	2.1345	1.0869	3.1384	3.1469
N3	2.2156	1.2866		1.3762	2.2182	2.1414	2.1570	3.2940
C4	2.1889	2.1039	1.3762		1.3479	3.1752	1.0860	2.2525
C5	1.3582	2.1345	2.2182	1.3479		3.1526	2.2005	1.0841
H6	2.0777	1.0869	2.1414	3.1752	3.1526		4.1795	4.0959
H7	3.2509	3.1384	2.1570	1.0860	2.2005	4.1795		2.8060
H8	2.0831	3.1469	3.2940	2.2525	1.0841	4.0959	2.8060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.503	O1	C2	H6	116.792
O1	C5	C4	107.968	O1	C5	H8	116.612
C2	O1	C5	104.166	C2	N3	C4	104.336
N3	C2	H6	128.705	N3	C4	C5	109.027
N3	C4	H7	121.893	C4	C5	H8	135.421
C5	C4	H7	129.080

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: LSDA/aug-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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Number	Element	Mulliken
1	O	-0.248
2	C	-0.171
3	N	-0.494
4	C	-0.107
5	C	-0.263
6	H	0.464
7	H	0.392
8	H	0.426

	x	y	z	Total
	-1.374	-0.808	0.000	1.594
CHELPG
AIM
ESP

	x	y	z
x	7.140	0.157	0.000
y	0.157	8.015	0.001
z	0.000	0.001	4.534

<r²>	75.340
(<r²>)^1/2	8.680

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)