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	hartrees
Energy at 0K	-246.044468
Energy at 298.15K	-246.049118
HF Energy	-246.044468
Nuclear repulsion energy	163.510931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3193	0.45
2	A'	3308	3170	0.74
3	A'	3293	3156	2.74
4	A'	1602	1535	13.89
5	A'	1555	1490	27.72
6	A'	1376	1319	3.16
7	A'	1272	1219	0.28
8	A'	1185	1136	24.27
9	A'	1153	1105	10.01
10	A'	1112	1066	3.44
11	A'	1089	1043	39.60
12	A'	934	895	19.05
13	A'	919	880	13.89
14	A"	884	847	1.24
15	A"	853	818	24.34
16	A"	768	736	38.11
17	A"	669	641	26.72
18	A"	631	605	5.06

Atom	x (Å)	y (Å)
O1	-1.099	0.310
C2	0.000	1.097
N3	1.124	0.461
C4	0.753	-0.875
C5	-0.599	-0.960
H6	-0.167	2.167
H7	1.486	-1.673
H8	-1.319	-1.767

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3517	2.2278	2.1986	1.3652	2.0775	3.2578	2.0889
C2	1.3517		1.2913	2.1110	2.1426	1.0829	3.1432	3.1533
N3	2.2278	1.2913		1.3866	2.2331	2.1394	2.1642	3.3061
C4	2.1986	2.1110	1.3866		1.3543	3.1781	1.0834	2.2554
C5	1.3652	2.1426	2.2331	1.3543		3.1568	2.2032	1.0815
H6	2.0775	1.0829	2.1394	3.1781	3.1568		4.1805	4.0992
H7	3.2578	3.1432	2.1642	1.0834	2.2032	4.1805		2.8062
H8	2.0889	3.1533	3.3061	2.2554	1.0815	4.0992	2.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.881	O1	C2	H6	116.725
O1	C5	C4	107.890	O1	C5	H8	116.778
C2	O1	C5	104.117	C2	N3	C4	103.993
N3	C2	H6	128.394	N3	C4	C5	109.118
N3	C4	H7	121.894	C4	C5	H8	135.332
C5	C4	H7	128.987

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	O	-0.438
2	C	0.563
3	N	-0.447
4	C	0.378
5	C	0.735
6	H	-0.193
7	H	-0.263
8	H	-0.335

	x	y	z	Total
	-1.350	-0.797	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	6.942	0.141	0.000
y	0.141	7.694	0.000
z	0.000	0.000	4.443

<r²>	75.760
(<r²>)^1/2	8.704

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)