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	hartrees
Energy at 0K	-246.068799
Energy at 298.15K	-246.073468
HF Energy	-246.068799
Nuclear repulsion energy	164.107542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3182	0.54
2	A'	3301	3152	1.23
3	A'	3298	3149	2.39
4	A'	1614	1541	16.94
5	A'	1565	1495	29.22
6	A'	1390	1328	4.37
7	A'	1303	1244	0.30
8	A'	1196	1142	28.01
9	A'	1146	1095	13.78
10	A'	1128	1077	3.53
11	A'	1101	1051	43.55
12	A'	946	904	17.00
13	A'	929	887	17.84
14	A"	900	859	1.44
15	A"	854	816	23.65
16	A"	789	753	37.06
17	A"	669	639	27.13
18	A"	633	604	6.06

Atom	x (Å)	y (Å)
O1	-1.094	0.307
C2	0.000	1.094
N3	1.118	0.462
C4	0.748	-0.873
C5	-0.594	-0.959
H6	-0.167	2.158
H7	1.479	-1.663
H8	-1.309	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3476	2.2176	2.1877	1.3618	2.0702	3.2407	2.0799
C2	1.3476		1.2843	2.1041	2.1376	1.0770	3.1286	3.1413
N3	2.2176	1.2843		1.3852	2.2254	2.1276	2.1556	3.2919
C4	2.1877	2.1041	1.3852		1.3450	3.1658	1.0764	2.2411
C5	1.3618	2.1376	2.2254	1.3450		3.1466	2.1891	1.0746
H6	2.0702	1.0770	2.1276	3.1658	3.1466		4.1603	4.0827
H7	3.2407	3.1286	2.1556	1.0764	2.1891	4.1603		2.7898
H8	2.0799	3.1413	3.2919	2.2411	1.0746	4.0827	2.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.812	O1	C2	H6	116.822
O1	C5	C4	107.844	O1	C5	H8	116.741
C2	O1	C5	104.178	C2	N3	C4	103.977
N3	C2	H6	128.366	N3	C4	C5	109.190
N3	C4	H7	121.750	C4	C5	H8	135.415
C5	C4	H7	129.060

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: wB97X-D/TZVP

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	-0.126
2	C	-0.012
3	N	-0.115
4	C	-0.166
5	C	-0.024
6	H	0.146
7	H	0.143
8	H	0.152

	x	y	z	Total
	-1.374	-0.846	0.000	1.614
CHELPG
AIM
ESP

	x	y	z
x	6.405	0.063	0.000
y	0.063	6.891	0.000
z	0.000	0.000	3.796

<r²>	75.254
(<r²>)^1/2	8.675

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)