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	hartrees
Energy at 0K	-245.992627
Energy at 298.15K	-245.997263
HF Energy	-245.992627
Nuclear repulsion energy	163.961825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3201	0.48
2	A'	3323	3179	0.69
3	A'	3308	3164	2.91
4	A'	1616	1546	20.27
5	A'	1566	1498	29.76
6	A'	1390	1330	3.29
7	A'	1282	1226	0.28
8	A'	1205	1153	29.83
9	A'	1163	1112	9.74
10	A'	1124	1075	1.99
11	A'	1102	1054	45.02
12	A'	929	888	17.84
13	A'	914	874	14.61
14	A"	887	848	1.84
15	A"	850	813	27.51
16	A"	773	739	38.77
17	A"	665	636	27.93
18	A"	627	600	4.56

Atom	x (Å)	y (Å)
O1	-1.097	0.308
C2	0.000	1.093
N3	1.122	0.461
C4	0.750	-0.871
C5	-0.597	-0.959
H6	-0.168	2.157
H7	1.481	-1.663
H8	-1.314	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3488	2.2239	2.1913	1.3614	2.0691	3.2447	2.0796
C2	1.3488		1.2878	2.1028	2.1368	1.0772	3.1286	3.1413
N3	2.2239	1.2878		1.3830	2.2293	2.1312	2.1538	3.2964
C4	2.1913	2.1028	1.3830		1.3502	3.1646	1.0772	2.2473
C5	1.3614	2.1368	2.2293	1.3502		3.1449	2.1942	1.0753
H6	2.0691	1.0772	2.1312	3.1646	3.1449		4.1607	4.0814
H7	3.2447	3.1286	2.1538	1.0772	2.1942	4.1607		2.7962
H8	2.0796	3.1413	3.2964	2.2473	1.0753	4.0814	2.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.997	O1	C2	H6	116.611
O1	C5	C4	107.821	O1	C5	H8	116.690
C2	O1	C5	104.075	C2	N3	C4	103.810
N3	C2	H6	128.392	N3	C4	C5	109.297
N3	C4	H7	121.702	C4	C5	H8	135.490
C5	C4	H7	129.001

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B1B95/6-31+G**

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	-0.260
2	C	0.141
3	N	-0.278
4	C	-0.116
5	C	0.001
6	H	0.171
7	H	0.164
8	H	0.177

	x	y	z	Total
	-1.352	-0.864	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	6.659	0.119	0.000
y	0.119	7.111	0.000
z	0.000	0.000	3.943

<r²>	75.453
(<r²>)^1/2	8.686

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)