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	hartrees
Energy at 0K	-244.731499
Energy at 298.15K	-244.736353
HF Energy	-244.731499
Nuclear repulsion energy	165.750498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3133	0.96
2	A'	3423	3102	0.62
3	A'	3420	3100	4.04
4	A'	1754	1589	32.14
5	A'	1694	1535	29.41
6	A'	1494	1354	12.80
7	A'	1399	1268	0.14
8	A'	1283	1163	38.06
9	A'	1217	1103	17.44
10	A'	1179	1068	15.93
11	A'	1153	1045	42.14
12	A'	1012	917	13.89
13	A'	990	897	24.70
14	A"	1030	933	2.66
15	A"	1005	911	7.68
16	A"	876	794	47.71
17	A"	709	643	32.13
18	A"	671	608	12.58

Atom	x (Å)	y (Å)
O1	-1.075	0.306
C2	0.000	1.084
N3	1.100	0.465
C4	0.736	-0.869
C5	-0.586	-0.954
H6	-0.162	2.137
H7	1.457	-1.652
H8	-1.289	-1.752

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3272	2.1807	2.1582	1.3517	2.0462	3.2011	2.0687
C2	1.3272		1.2615	2.0862	2.1205	1.0658	3.0998	3.1148
N3	2.1807	1.2615		1.3826	2.2036	2.0946	2.1474	3.2590
C4	2.1582	2.0862	1.3826		1.3242	3.1368	1.0654	2.2089
C5	1.3517	2.1205	2.2036	1.3242		3.1202	2.1591	1.0633
H6	2.0462	1.0658	2.0946	3.1368	3.1202		4.1209	4.0488
H7	3.2011	3.0998	2.1474	1.0654	2.1591	4.1209		2.7482
H8	2.0687	3.1148	3.2590	2.2089	1.0633	4.0488	2.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.761	O1	C2	H6	117.118
O1	C5	C4	107.513	O1	C5	H8	117.373
C2	O1	C5	104.660	C2	N3	C4	104.088
N3	C2	H6	128.121	N3	C4	C5	108.979
N3	C4	H7	122.087	C4	C5	H8	135.114
C5	C4	H7	128.934

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/Def2TZVPP

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	-0.344
2	C	0.333
3	N	-0.396
4	C	-0.014
5	C	0.085
6	H	0.115
7	H	0.096
8	H	0.126

	x	y	z	Total
	-1.359	-0.758	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	6.301	0.040	0.000
y	0.040	6.608	0.000
z	0.000	0.000	3.886

<r²>	74.212
(<r²>)^1/2	8.615

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)