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	hartrees
Energy at 0K	-246.097465
Energy at 298.15K	-246.102044
HF Energy	-246.097465
Nuclear repulsion energy	162.750725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3322	3197	0.46
2	A'	3306	3182	0.47
3	A'	3283	3160	2.78
4	A'	1577	1517	12.91
5	A'	1531	1474	31.66
6	A'	1364	1313	3.71
7	A'	1278	1230	0.31
8	A'	1170	1126	22.40
9	A'	1129	1087	9.36
10	A'	1099	1058	8.01
11	A'	1074	1034	42.45
12	A'	912	878	20.55
13	A'	902	868	12.79
14	A"	866	833	4.77
15	A"	826	795	36.71
16	A"	754	725	33.09
17	A"	656	631	25.22
18	A"	616	593	4.14

Atom	x (Å)	y (Å)
O1	-1.106	0.310
C2	0.000	1.102
N3	1.130	0.464
C4	0.756	-0.878
C5	-0.600	-0.967
H6	-0.170	2.168
H7	1.490	-1.669
H8	-1.319	-1.769

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3607	2.2406	2.2083	1.3732	2.0805	3.2639	2.0896
C2	1.3607		1.2975	2.1195	2.1548	1.0786	3.1466	3.1601
N3	2.2406	1.2975		1.3924	2.2447	2.1427	2.1630	3.3139
C4	2.2083	2.1195	1.3924		1.3592	3.1829	1.0793	2.2587
C5	1.3732	2.1548	2.2447	1.3592		3.1641	2.2049	1.0772
H6	2.0805	1.0786	2.1427	3.1829	3.1641		4.1803	4.1011
H7	3.2639	3.1466	2.1630	1.0793	2.2049	4.1803		2.8110
H8	2.0896	3.1601	3.3139	2.2587	1.0772	4.1011	2.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.873	O1	C2	H6	116.581
O1	C5	C4	107.834	O1	C5	H8	116.515
C2	O1	C5	104.030	C2	N3	C4	103.936
N3	C2	H6	128.546	N3	C4	C5	109.327
N3	C4	H7	121.606	C4	C5	H8	135.651
C5	C4	H7	129.068

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: TPSSh/6-31+G**

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	-0.235
2	C	0.103
3	N	-0.249
4	C	-0.128
5	C	-0.014
6	H	0.175
7	H	0.166
8	H	0.181

	x	y	z
x	6.842	0.134	0.000
y	0.134	7.301	0.000
z	0.000	0.000	4.026

<r²>	76.343
(<r²>)^1/2	8.737

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)