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	hartrees
Energy at 0K	-245.999945
Energy at 298.15K	-246.004458
HF Energy	-245.999945
Nuclear repulsion energy	162.359242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3201	0.62
2	A'	3223	3177	0.36
3	A'	3209	3162	3.09
4	A'	1525	1503	7.81
5	A'	1484	1463	27.88
6	A'	1318	1299	3.97
7	A'	1247	1229	0.25
8	A'	1128	1111	12.23
9	A'	1092	1076	7.42
10	A'	1046	1031	40.18
11	A'	1034	1019	11.12
12	A'	901	888	31.74
13	A'	899	886	9.40
14	A"	826	814	5.20
15	A"	787	776	32.29
16	A"	722	711	24.77
17	A"	648	639	24.32
18	A"	606	598	4.17

Atom	x (Å)	y (Å)
O1	-1.110	0.307
C2	0.000	1.110
N3	1.126	0.468
C4	0.759	-0.879
C5	-0.596	-0.974
H6	-0.173	2.177
H7	1.498	-1.668
H8	-1.313	-1.780

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3699	2.2422	2.2135	1.3799	2.0916	3.2712	2.0964
C2	1.3699		1.2965	2.1285	2.1671	1.0810	3.1559	3.1738
N3	2.2422	1.2965		1.3957	2.2460	2.1469	2.1679	3.3170
C4	2.2135	2.1285	1.3957		1.3585	3.1945	1.0810	2.2597
C5	1.3799	2.1671	2.2460	1.3585		3.1789	2.2059	1.0788
H6	2.0916	1.0810	2.1469	3.1945	3.1789		4.1922	4.1175
H7	3.2712	3.1559	2.1679	1.0810	2.2059	4.1922		2.8132
H8	2.0964	3.1738	3.3170	2.2597	1.0788	4.1175	2.8132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.439	O1	C2	H6	116.678
O1	C5	C4	107.855	O1	C5	H8	116.467
C2	O1	C5	104.013	C2	N3	C4	104.427
N3	C2	H6	128.883	N3	C4	C5	109.267
N3	C4	H7	121.648	C4	C5	H8	135.679
C5	C4	H7	129.086

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B97D3/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	-0.111
2	C	-0.018
3	N	-0.085
4	C	-0.142
5	C	-0.008
6	H	0.123
7	H	0.115
8	H	0.125

	x	y	z	Total
	-1.264	-0.842	0.000	1.519
CHELPG
AIM
ESP

	x	y	z
x	6.632	0.095	0.000
y	0.095	7.324	0.000
z	0.000	0.000	3.854

<r²>	76.545
(<r²>)^1/2	8.749

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)