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	hartrees
Energy at 0K	-245.521637
Energy at 298.15K	-245.526318
HF Energy	-244.656061
Nuclear repulsion energy	163.771234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3180	0.52
2	A'	3331	3155	0.17
3	A'	3325	3149	2.20
4	A'	1634	1548	17.44
5	A'	1587	1503	23.42
6	A'	1397	1324	3.94
7	A'	1305	1236	0.24
8	A'	1232	1167	41.21
9	A'	1147	1086	7.83
10	A'	1141	1081	10.06
11	A'	1109	1051	31.66
12	A'	946	896	15.26
13	A'	928	879	18.34
14	A"	899	852	2.02
15	A"	880	834	13.53
16	A"	799	757	26.96
17	A"	674	638	25.54
18	A"	634	600	4.16

Atom	x (Å)	y (Å)
O1	-1.100	0.310
C2	0.000	1.089
N3	1.127	0.464
C4	0.750	-0.875
C5	-0.597	-0.956
H6	-0.169	2.151
H7	1.477	-1.668
H8	-1.315	-1.755

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3477	2.2321	2.1975	1.3620	2.0633	3.2492	2.0760
C2	1.3477		1.2883	2.1023	2.1296	1.0761	3.1278	3.1326
N3	2.2321	1.2883		1.3911	2.2330	2.1274	2.1609	3.2989
C4	2.1975	2.1023	1.3911		1.3497	3.1631	1.0759	2.2444
C5	1.3620	2.1296	2.2330	1.3497		3.1363	2.1933	1.0742
H6	2.0633	1.0761	2.1274	3.1631	3.1363		4.1593	4.0707
H7	3.2492	3.1278	2.1609	1.0759	2.1933	4.1593		2.7932
H8	2.0760	3.1326	3.2989	2.2444	1.0742	4.0707	2.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.710	O1	C2	H6	116.253
O1	C5	C4	108.266	O1	C5	H8	116.403
C2	O1	C5	103.606	C2	N3	C4	103.306
N3	C2	H6	128.037	N3	C4	C5	109.112
N3	C4	H7	121.794	C4	C5	H8	135.331
C5	C4	H7	129.094

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: CCD/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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All results from a given calculation for C3H3NO (Oxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)