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	hartrees
Energy at 0K	-245.995351
Energy at 298.15K	-245.999978
HF Energy	-245.995351
Nuclear repulsion energy	163.241371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3197	0.47
2	A'	3288	3173	0.49
3	A'	3272	3157	2.54
4	A'	1595	1539	13.84
5	A'	1549	1495	24.64
6	A'	1367	1319	2.79
7	A'	1258	1214	0.38
8	A'	1177	1136	22.11
9	A'	1152	1111	10.01
10	A'	1105	1066	3.45
11	A'	1085	1047	37.85
12	A'	929	897	18.88
13	A'	915	883	17.08
14	A"	875	845	1.27
15	A"	838	808	23.15
16	A"	763	736	28.35
17	A"	668	645	23.65
18	A"	631	609	4.65

Atom	x (Å)	y (Å)
O1	-1.103	0.310
C2	0.000	1.095
N3	1.129	0.462
C4	0.755	-0.874
C5	-0.600	-0.960
H6	-0.171	2.168
H7	1.492	-1.674
H8	-1.325	-1.768

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3538	2.2369	2.2028	1.3654	2.0796	3.2660	2.0890
C2	1.3538		1.2938	2.1083	2.1403	1.0873	3.1446	3.1539
N3	2.2369	1.2938		1.3874	2.2384	2.1448	2.1663	3.3152
C4	2.2028	2.1083	1.3874		1.3577	3.1801	1.0875	2.2634
C5	1.3654	2.1403	2.2384	1.3577		3.1576	2.2104	1.0852
H6	2.0796	1.0873	2.1448	3.1801	3.1576		4.1863	4.1018
H7	3.2660	3.1446	2.1663	1.0875	2.2104	4.1863		2.8181
H8	2.0890	3.1539	3.3152	2.2634	1.0852	4.1018	2.8181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.293	O1	C2	H6	116.406
O1	C5	C4	107.988	O1	C5	H8	116.499
C2	O1	C5	103.827	C2	N3	C4	103.635
N3	C2	H6	128.301	N3	C4	C5	109.257
N3	C4	H7	121.696	C4	C5	H8	135.512
C5	C4	H7	129.047

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3PW91/cc-pVDZ

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	-0.170
2	C	0.191
3	N	-0.222
4	C	0.007
5	C	0.072
6	H	0.056
7	H	0.029
8	H	0.038

	x	y	z	Total
	-1.294	-0.723	0.000	1.482
CHELPG
AIM
ESP

	x	y	z
x	5.822	0.027	0.000
y	0.027	6.769	0.000
z	0.000	0.000	2.766

<r²>	75.596
(<r²>)^1/2	8.695

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)