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	hartrees
Energy at 0K	-245.417475
Energy at 298.15K	-245.422122
HF Energy	-244.649927
Nuclear repulsion energy	162.478960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3340	0.61
2	A'	3318	3318	0.18
3	A'	3303	3303	2.26
4	A'	1622	1622	14.38
5	A'	1582	1582	26.75
6	A'	1384	1384	3.57
7	A'	1285	1285	0.16
8	A'	1201	1201	36.03
9	A'	1138	1138	11.53
10	A'	1121	1121	4.55
11	A'	1091	1091	35.33
12	A'	934	934	18.52
13	A'	920	920	14.84
14	A"	885	885	1.91
15	A"	864	864	17.75
16	A"	779	779	29.67
17	A"	663	663	25.38
18	A"	625	625	5.28

Atom	x (Å)	y (Å)
O1	-1.110	0.312
C2	0.000	1.095
N3	1.137	0.467
C4	0.758	-0.880
C5	-0.604	-0.962
H6	-0.169	2.171
H7	1.493	-1.684
H8	-1.328	-1.773

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3579	2.2519	2.2163	1.3711	2.0829	3.2805	2.0973
C2	1.3579		1.2987	2.1155	2.1439	1.0887	3.1546	3.1608
N3	2.2519	1.2987		1.3990	2.2523	2.1463	2.1800	3.3306
C4	2.2163	2.1155	1.3990		1.3651	3.1883	1.0892	2.2694
C5	1.3711	2.1439	2.2523	1.3651		3.1627	2.2184	1.0871
H6	2.0829	1.0887	2.1463	3.1883	3.1627		4.1974	4.1109
H7	3.2805	3.1546	2.1800	1.0892	2.2184	4.1974		2.8226
H8	2.0973	3.1608	3.3306	2.2694	1.0871	4.1109	2.8226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.890	O1	C2	H6	116.278
O1	C5	C4	108.192	O1	C5	H8	116.648
C2	O1	C5	103.551	C2	N3	C4	103.232
N3	C2	H6	127.832	N3	C4	C5	109.136
N3	C4	H7	121.866	C4	C5	H8	135.161
C5	C4	H7	128.998

All results from a given calculation for C₃H₃NO (Oxazole)

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

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)