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	hartrees
Energy at 0K	-246.070707
Energy at 298.15K	-246.075386
HF Energy	-246.070707
Nuclear repulsion energy	164.145922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3144	1.05
2	A'	3275	3130	1.80
3	A'	3256	3111	4.41
4	A'	1615	1544	19.45
5	A'	1562	1492	29.44
6	A'	1386	1324	4.45
7	A'	1283	1226	0.21
8	A'	1204	1151	30.78
9	A'	1147	1096	12.53
10	A'	1122	1072	4.41
11	A'	1098	1050	39.32
12	A'	940	898	18.69
13	A'	921	880	15.03
14	A"	906	866	2.44
15	A"	885	845	13.49
16	A"	779	745	40.48
17	A"	673	643	30.84
18	A"	635	607	5.59

Atom	x (Å)	y (Å)
O1	-1.092	0.308
C2	0.000	1.095
N3	1.117	0.462
C4	0.748	-0.874
C5	-0.594	-0.960
H6	-0.168	2.158
H7	1.476	-1.665
H8	-1.308	-1.761

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3464	2.2139	2.1866	1.3614	2.0684	3.2380	2.0800
C2	1.3464		1.2835	2.1068	2.1392	1.0759	3.1303	3.1418
N3	2.2139	1.2835		1.3867	2.2247	2.1272	2.1578	3.2899
C4	2.1866	2.1068	1.3867		1.3447	3.1676	1.0750	2.2389
C5	1.3614	2.1392	2.2247	1.3447		3.1468	2.1869	1.0733
H6	2.0684	1.0759	2.1272	3.1676	3.1468		4.1616	4.0818
H7	3.2380	3.1303	2.1578	1.0750	2.1869	4.1616		2.7854
H8	2.0800	3.1418	3.2899	2.2389	1.0733	4.0818	2.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.646	O1	C2	H6	116.833
O1	C5	C4	107.802	O1	C5	H8	116.876
C2	O1	C5	104.367	C2	N3	C4	104.119
N3	C2	H6	128.522	N3	C4	C5	109.066
N3	C4	H7	121.946	C4	C5	H8	135.322
C5	C4	H7	128.988

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: M06-2X/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	-0.272
2	C	-0.223
3	N	-0.568
4	C	-0.074
5	C	-0.379
6	H	0.565
7	H	0.437
8	H	0.513

	x	y	z	Total
	-1.336	-0.796	0.000	1.555
CHELPG
AIM
ESP

	x	y	z
x	6.873	0.118	-0.000
y	0.118	7.605	0.000
z	-0.000	0.000	4.412

<r²>	75.357
(<r²>)^1/2	8.681

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)