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	hartrees
Energy at 0K	-246.088196
Energy at 298.15K	-246.092781
HF Energy	-246.088196
Nuclear repulsion energy	162.859986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	3183	0.74
2	A'	3301	3164	0.37
3	A'	3279	3143	3.43
4	A'	1585	1520	10.74
5	A'	1541	1478	26.17
6	A'	1369	1312	4.52
7	A'	1282	1229	0.31
8	A'	1176	1127	19.88
9	A'	1133	1087	8.54
10	A'	1105	1060	8.04
11	A'	1081	1037	36.51
12	A'	915	877	18.19
13	A'	904	866	16.80
14	A"	865	829	3.99
15	A"	824	790	27.62
16	A"	754	723	21.77
17	A"	661	634	22.21
18	A"	622	596	3.38

Atom	x (Å)	y (Å)
O1	-1.107	0.309
C2	0.000	1.099
N3	1.131	0.464
C4	0.756	-0.875
C5	-0.599	-0.965
H6	-0.171	2.164
H7	1.489	-1.667
H8	-1.318	-1.767

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3601	2.2441	2.2077	1.3717	2.0777	3.2630	2.0870
C2	1.3601		1.2969	2.1135	2.1490	1.0787	3.1410	3.1544
N3	2.2441	1.2969		1.3912	2.2447	2.1407	2.1612	3.3135
C4	2.2077	2.1135	1.3912		1.3581	3.1769	1.0793	2.2574
C5	1.3717	2.1490	2.2447	1.3581		3.1580	2.2034	1.0770
H6	2.0777	1.0787	2.1407	3.1769	3.1580		4.1748	4.0950
H7	3.2630	3.1410	2.1612	1.0793	2.2034	4.1748		2.8090
H8	2.0870	3.1544	3.3135	2.2574	1.0770	4.0950	2.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.239	O1	C2	H6	116.377
O1	C5	C4	107.942	O1	C5	H8	116.410
C2	O1	C5	103.746	C2	N3	C4	103.613
N3	C2	H6	128.384	N3	C4	C5	109.460
N3	C4	H7	121.523	C4	C5	H8	135.648
C5	C4	H7	129.017

All results from a given calculation for C₃H₃NO (Oxazole)

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

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	-0.399
2	C	0.296
3	N	-0.434
4	C	-0.007
5	C	0.088
6	H	0.161
7	H	0.140
8	H	0.154

	x	y	z	Total
	-1.298	-0.825	0.000	1.538
CHELPG
AIM
ESP

	x	y	z
x	5.824	0.031	0.000
y	0.031	6.656	0.000
z	0.000	0.000	2.543

<r²>	75.764
(<r²>)^1/2	8.704

All results from a given calculation for C3H3NO (Oxazole)

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

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)