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	hartrees
Energy at 0K	-245.922831
Energy at 298.15K	-245.927433
HF Energy	-245.641683
Nuclear repulsion energy	163.248300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3327	1.00
2	A'	3307	3307	0.36
3	A'	3290	3290	3.13
4	A'	1576	1576	10.52
5	A'	1536	1536	28.34
6	A'	1365	1365	4.74
7	A'	1284	1284	0.38
8	A'	1173	1173	23.54
9	A'	1131	1131	10.37
10	A'	1105	1105	10.90
11	A'	1080	1080	37.58
12	A'	930	930	21.02
13	A'	920	920	15.60
14	A"	858	858	2.10
15	A"	830	830	29.11
16	A"	750	750	32.29
17	A"	666	666	27.13
18	A"	628	628	5.42

Atom	x (Å)	y (Å)
O1	-1.104	0.309
C2	0.000	1.096
N3	1.128	0.463
C4	0.755	-0.875
C5	-0.598	-0.962
H6	-0.170	2.160
H7	1.487	-1.666
H8	-1.315	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3562	2.2373	2.2043	1.3686	2.0729	3.2579	2.0826
C2	1.3562		1.2930	2.1111	2.1435	1.0770	3.1368	3.1471
N3	2.2373	1.2930		1.3898	2.2381	2.1359	2.1594	3.3052
C4	2.2043	2.1111	1.3898		1.3551	3.1729	1.0774	2.2522
C5	1.3686	2.1435	2.2381	1.3551		3.1511	2.1999	1.0752
H6	2.0729	1.0770	2.1359	3.1729	3.1511		4.1691	4.0862
H7	3.2579	3.1368	2.1594	1.0774	2.1999	4.1691		2.8038
H8	2.0826	3.1471	3.3052	2.2522	1.0752	4.0862	2.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.219	O1	C2	H6	116.378
O1	C5	C4	108.055	O1	C5	H8	116.392
C2	O1	C5	103.751	C2	N3	C4	103.735
N3	C2	H6	128.403	N3	C4	C5	109.241
N3	C4	H7	121.630	C4	C5	H8	135.554
C5	C4	H7	129.130

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)