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	hartrees
Energy at 0K	-245.875993
Energy at 298.15K	-245.880641
HF Energy	-245.875993
Nuclear repulsion energy	161.571141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3379	0.67
2	A'	3369	3369	4.62
3	A'	3341	3341	3.54
4	A'	1596	1596	9.21
5	A'	1542	1542	27.79
6	A'	1367	1367	9.01
7	A'	1276	1276	0.09
8	A'	1179	1179	20.14
9	A'	1104	1104	1.86
10	A'	1093	1093	17.86
11	A'	1065	1065	36.09
12	A'	928	928	4.53
13	A'	922	922	43.08
14	A"	933	933	0.17
15	A"	883	883	23.05
16	A"	807	807	44.07
17	A"	671	671	32.19
18	A"	630	630	13.97

Atom	x (Å)	y (Å)
O1	0.000	1.139
C2	1.097	0.308
N3	0.754	-0.949
C4	-0.657	-0.968
C5	-1.117	0.309
H6	2.075	0.751
H7	-1.212	-1.888
H8	-2.083	0.774

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3761	2.2198	2.2073	1.3913	2.1104	3.2600	2.1146
C2	1.3761		1.3033	2.1699	2.2141	1.0730	3.1865	3.2141
N3	2.2198	1.3033		1.4117	2.2547	2.1526	2.1786	3.3195
C4	2.2073	2.1699	1.4117		1.3576	3.2280	1.0736	2.2514
C5	1.3913	2.2141	2.2547	1.3576		3.2218	2.1988	1.0722
H6	2.1104	1.0730	2.1526	3.2280	3.2218		4.2146	4.1575
H7	3.2600	3.1865	2.1786	1.0736	2.1988	4.2146		2.8008
H8	2.1146	3.2141	3.3195	2.2514	1.0722	4.1575	2.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	111.863	O1	C2	H6	118.499
O1	C5	C4	106.825	O1	C5	H8	117.679
C2	O1	C5	106.269	C2	N3	C4	106.045
N3	C2	H6	129.638	N3	C4	C5	108.998
N3	C4	H7	121.879	C4	C5	H8	135.495
C5	C4	H7	129.123

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: M06-2X/6-31G

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	-0.503
2	C	0.239
3	N	-0.386
4	C	-0.086
5	C	0.082
6	H	0.228
7	H	0.204
8	H	0.223

	x	y	z	Total
	-1.125	-1.116	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	5.629	-0.010	0.000
y	-0.010	6.319	0.000
z	0.000	0.000	2.221

<r²>	77.181
(<r²>)^1/2	8.785

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)