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	hartrees
Energy at 0K	-246.175825
Energy at 298.15K	-246.180435
HF Energy	-246.175825
Nuclear repulsion energy	163.319349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3177	0.45
2	A'	3269	3155	0.52
3	A'	3254	3141	2.57
4	A'	1569	1515	10.09
5	A'	1525	1472	29.21
6	A'	1355	1308	4.21
7	A'	1274	1230	0.19
8	A'	1162	1121	18.42
9	A'	1118	1079	9.84
10	A'	1091	1053	15.22
11	A'	1068	1031	32.95
12	A'	915	883	19.99
13	A'	904	872	14.23
14	A"	879	849	2.61
15	A"	836	807	29.42
16	A"	764	737	32.80
17	A"	661	638	23.66
18	A"	622	600	4.58

Atom	x (Å)	y (Å)
O1	-1.102	0.309
C2	0.000	1.099
N3	1.124	0.463
C4	0.753	-0.876
C5	-0.595	-0.964
H6	-0.169	2.163
H7	1.485	-1.665
H8	-1.311	-1.766

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3567	2.2319	2.2014	1.3702	2.0760	3.2548	2.0851
C2	1.3567		1.2915	2.1136	2.1478	1.0770	3.1384	3.1511
N3	2.2319	1.2915		1.3892	2.2349	2.1356	2.1591	3.3017
C4	2.2014	2.1136	1.3892		1.3517	3.1753	1.0769	2.2486
C5	1.3702	2.1478	2.2349	1.3517		3.1562	2.1957	1.0749
H6	2.0760	1.0770	2.1356	3.1753	3.1562		4.1705	4.0917
H7	3.2548	3.1384	2.1591	1.0769	2.1957	4.1705		2.7986
H8	2.0851	3.1511	3.3017	2.2486	1.0749	4.0917	2.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.852	O1	C2	H6	116.620
O1	C5	C4	107.952	O1	C5	H8	116.512
C2	O1	C5	103.928	C2	N3	C4	104.023
N3	C2	H6	128.527	N3	C4	C5	109.244
N3	C4	H7	121.698	C4	C5	H8	135.536
C5	C4	H7	129.057

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	O	-0.268
2	C	-0.039
3	N	-0.548
4	C	-0.001
5	C	-0.171
6	H	0.377
7	H	0.311
8	H	0.340

	x	y	z	Total
	-1.310	-0.796	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	7.049	0.143	-0.001
y	0.143	7.826	0.000
z	-0.001	0.000	4.462

<r²>	75.853
(<r²>)^1/2	8.709

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)