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	hartrees
Energy at 0K	-245.849800
Energy at 298.15K	-245.854446
HF Energy	-245.849800
Nuclear repulsion energy	163.462428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3202	0.45
2	A'	3303	3178	0.87
3	A'	3289	3164	2.78
4	A'	1599	1539	14.28
5	A'	1553	1494	27.29
6	A'	1374	1322	3.10
7	A'	1267	1219	0.30
8	A'	1183	1138	24.16
9	A'	1154	1110	9.86
10	A'	1109	1068	3.29
11	A'	1087	1046	39.34
12	A'	932	897	19.52
13	A'	917	883	13.40
14	A"	882	849	1.25
15	A"	851	819	24.29
16	A"	766	737	38.11
17	A"	669	644	26.79
18	A"	631	607	4.97

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	2.168
H7	1.487	-1.674
H8	-1.320	-1.768

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3520	2.2284	2.1993	1.3654	2.0789	3.2597	2.0901
C2	1.3520		1.2918	2.1115	2.1431	1.0842	3.1450	3.1550
N3	2.2284	1.2918		1.3865	2.2336	2.1411	2.1652	3.3078
C4	2.1993	2.1115	1.3865		1.3550	3.1799	1.0846	2.2573
C5	1.3654	2.1431	2.2336	1.3550		3.1585	2.2050	1.0827
H6	2.0789	1.0842	2.1411	3.1799	3.1585		4.1834	4.1020
H7	3.2597	3.1450	2.1652	1.0846	2.2050	4.1834		2.8088
H8	2.0901	3.1550	3.3078	2.2573	1.0827	4.1020	2.8088

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.871	O1	C2	H6	116.725
O1	C5	C4	107.886	O1	C5	H8	116.776
C2	O1	C5	104.121	C2	N3	C4	104.009
N3	C2	H6	128.404	N3	C4	C5	109.114
N3	C4	H7	121.895	C4	C5	H8	135.339
C5	C4	H7	128.991

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HSEh1PBE/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	-0.434
2	C	0.590
3	N	-0.451
4	C	0.407
5	C	0.754
6	H	-0.217
7	H	-0.288
8	H	-0.360

	x	y	z	Total
	-1.353	-0.793	0.000	1.569
CHELPG
AIM
ESP

	x	y	z
x	6.981	0.144	0.000
y	0.144	7.743	0.000
z	0.000	0.000	4.459

<r²>	75.842
(<r²>)^1/2	8.709

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)