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	hartrees
Energy at 0K	-244.657956
Energy at 298.15K	-244.662811
HF Energy	-244.657956
Nuclear repulsion energy	165.621013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3136	1.47
2	A'	3427	3103	0.98
3	A'	3425	3101	4.69
4	A'	1765	1598	32.28
5	A'	1705	1543	27.24
6	A'	1495	1354	12.66
7	A'	1396	1264	0.17
8	A'	1290	1168	36.82
9	A'	1220	1104	15.55
10	A'	1183	1071	15.93
11	A'	1155	1046	37.73
12	A'	1013	917	13.58
13	A'	990	897	25.55
14	A"	1025	929	2.13
15	A"	998	904	4.50
16	A"	881	798	32.55
17	A"	711	644	30.84
18	A"	673	609	10.42

Atom	x (Å)	y (Å)
O1	-1.077	0.306
C2	0.000	1.081
N3	1.103	0.466
C4	0.736	-0.868
C5	-0.586	-0.953
H6	-0.165	2.136
H7	1.459	-1.653
H8	-1.293	-1.749

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3272	2.1865	2.1603	1.3514	2.0445	3.2049	2.0668
C2	1.3272		1.2632	2.0837	2.1169	1.0674	3.0992	3.1121
N3	2.1865	1.2632		1.3838	2.2063	2.0970	2.1487	3.2636
C4	2.1603	2.0837	1.3838		1.3249	3.1362	1.0672	2.2122
C5	1.3514	2.1169	2.2063	1.3249		3.1173	2.1618	1.0650
H6	2.0445	1.0674	2.0970	3.1362	3.1173		4.1223	4.0457
H7	3.2049	3.0992	2.1487	1.0672	2.1618	4.1223		2.7539
H8	2.0668	3.1121	3.2636	2.2122	1.0650	4.0457	2.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.118	O1	C2	H6	116.832
O1	C5	C4	107.643	O1	C5	H8	117.102
C2	O1	C5	104.426	C2	N3	C4	103.754
N3	C2	H6	128.050	N3	C4	C5	109.059
N3	C4	H7	121.953	C4	C5	H8	135.255
C5	C4	H7	128.989

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/6-31G(2df,p)

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	-0.314
2	C	0.161
3	N	-0.306
4	C	-0.122
5	C	0.027
6	H	0.191
7	H	0.171
8	H	0.192

	x	y	z	Total
	-1.328	-0.779	0.000	1.540
CHELPG
AIM
ESP

	x	y	z
x	5.755	-0.008	0.000
y	-0.008	6.184	0.000
z	0.000	0.000	2.906

<r²>	73.960
(<r²>)^1/2	8.600

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)