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	hartrees
Energy at 0K	-245.888246
Energy at 298.15K	-245.892769
HF Energy	-245.888246
Nuclear repulsion energy	162.545030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3184	0.40
2	A'	3198	3160	0.58
3	A'	3186	3148	2.44
4	A'	1522	1504	8.86
5	A'	1481	1463	24.96
6	A'	1317	1301	3.00
7	A'	1230	1215	0.21
8	A'	1125	1111	15.26
9	A'	1105	1091	8.56
10	A'	1057	1045	9.70
11	A'	1046	1033	32.76
12	A'	895	884	21.52
13	A'	885	874	13.33
14	A"	847	837	2.79
15	A"	799	789	28.63
16	A"	734	726	30.82
17	A"	650	642	22.60
18	A"	613	605	3.96

Atom	x (Å)	y (Å)
O1	-1.109	0.310
C2	0.000	1.103
N3	1.130	0.463
C4	0.758	-0.878
C5	-0.599	-0.966
H6	-0.169	2.175
H7	1.495	-1.675
H8	-1.320	-1.774

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3629	2.2439	2.2132	1.3739	2.0878	3.2737	2.0947
C2	1.3629		1.2986	2.1211	2.1537	1.0852	3.1541	3.1650
N3	2.2439	1.2986		1.3915	2.2431	2.1490	2.1685	3.3174
C4	2.2132	2.1211	1.3915		1.3606	3.1906	1.0848	2.2633
C5	1.3739	2.1537	2.2431	1.3606		3.1698	2.2107	1.0827
H6	2.0878	1.0852	2.1490	3.1906	3.1698		4.1936	4.1128
H7	3.2737	3.1541	2.1685	1.0848	2.2107	4.1936		2.8164
H8	2.0947	3.1650	3.3174	2.2633	1.0827	4.1128	2.8164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.916	O1	C2	H6	116.593
O1	C5	C4	108.062	O1	C5	H8	116.509
C2	O1	C5	103.800	C2	N3	C4	104.037
N3	C2	H6	128.491	N3	C4	C5	109.185
N3	C4	H7	121.773	C4	C5	H8	135.429
C5	C4	H7	129.042

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/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	-0.155
2	C	0.075
3	N	-0.200
4	C	-0.094
5	C	-0.024
6	H	0.135
7	H	0.119
8	H	0.145

	x	y	z	Total
	-1.312	-0.779	0.000	1.526
CHELPG
AIM
ESP

	x	y	z
x	6.796	0.103	0.000
y	0.103	7.633	0.000
z	0.000	0.000	4.072

<r²>	76.456
(<r²>)^1/2	8.744

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)