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	hartrees
Energy at 0K	-246.005707
Energy at 298.15K	-246.010349
HF Energy	-245.679115
Nuclear repulsion energy	163.560164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3321	3186	0.40
2	A'	3297	3163	0.96
3	A'	3286	3152	2.42
4	A'	1570	1507	8.78
5	A'	1528	1466	31.77
6	A'	1361	1306	4.43
7	A'	1282	1230	0.19
8	A'	1168	1121	22.29
9	A'	1124	1078	9.16
10	A'	1101	1056	12.83
11	A'	1073	1030	35.53
12	A'	924	887	19.72
13	A'	914	877	14.75
14	A"	894	858	1.45
15	A"	856	821	24.70
16	A"	778	747	35.22
17	A"	667	640	25.62
18	A"	630	604	5.30

Atom	x (Å)	y (Å)
O1	-1.100	0.309
C2	0.000	1.099
N3	1.122	0.462
C4	0.752	-0.876
C5	-0.595	-0.963
H6	-0.167	2.159
H7	1.479	-1.664
H8	-1.306	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3544	2.2273	2.1989	1.3684	2.0721	3.2478	2.0825
C2	1.3544		1.2901	2.1131	2.1458	1.0732	3.1345	3.1463
N3	2.2273	1.2901		1.3877	2.2309	2.1312	2.1562	3.2936
C4	2.1989	2.1131	1.3877		1.3501	3.1710	1.0727	2.2419
C5	1.3684	2.1458	2.2309	1.3501		3.1510	2.1898	1.0710
H6	2.0721	1.0732	2.1312	3.1710	3.1510		4.1629	4.0844
H7	3.2478	3.1345	2.1562	1.0727	2.1898	4.1629		2.7875
H8	2.0825	3.1463	3.2936	2.2419	1.0710	4.0844	2.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.729	O1	C2	H6	116.722
O1	C5	C4	107.973	O1	C5	H8	116.706
C2	O1	C5	104.013	C2	N3	C4	104.145
N3	C2	H6	128.549	N3	C4	C5	109.140
N3	C4	H7	121.884	C4	C5	H8	135.322
C5	C4	H7	128.976

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)