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	hartrees
Energy at 0K	-246.121412
Energy at 298.15K	-246.126007
HF Energy	-246.121412
Nuclear repulsion energy	162.563040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3193	0.62
2	A'	3282	3174	0.38
3	A'	3261	3154	2.90
4	A'	1568	1517	8.35
5	A'	1525	1475	29.93
6	A'	1352	1308	3.47
7	A'	1266	1224	0.30
8	A'	1158	1120	18.71
9	A'	1124	1087	8.55
10	A'	1087	1051	10.90
11	A'	1064	1029	36.12
12	A'	911	882	21.20
13	A'	901	871	11.98
14	A"	865	837	3.50
15	A"	831	804	31.20
16	A"	754	729	32.50
17	A"	658	637	23.21
18	A"	618	598	4.33

Atom	x (Å)	y (Å)
O1	-1.107	0.311
C2	0.000	1.103
N3	1.130	0.464
C4	0.757	-0.879
C5	-0.600	-0.967
H6	-0.169	2.173
H7	1.493	-1.676
H8	-1.322	-1.774

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3615	2.2424	2.2114	1.3741	2.0855	3.2718	2.0953
C2	1.3615		1.2987	2.1220	2.1555	1.0834	3.1547	3.1662
N3	2.2424	1.2987		1.3935	2.2454	2.1476	2.1698	3.3195
C4	2.2114	2.1220	1.3935		1.3606	3.1899	1.0845	2.2636
C5	1.3741	2.1555	2.2454	1.3606		3.1697	2.2104	1.0824
H6	2.0855	1.0834	2.1476	3.1899	3.1697		4.1927	4.1119
H7	3.2718	3.1547	2.1698	1.0845	2.2104	4.1927		2.8168
H8	2.0953	3.1662	3.3195	2.2636	1.0824	4.1119	2.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.883	O1	C2	H6	116.622
O1	C5	C4	107.922	O1	C5	H8	116.573
C2	O1	C5	103.987	C2	N3	C4	103.982
N3	C2	H6	128.495	N3	C4	C5	109.226
N3	C4	H7	121.745	C4	C5	H8	135.505
C5	C4	H7	129.028

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: TPSSh/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	-0.436
2	C	0.562
3	N	-0.435
4	C	0.399
5	C	0.745
6	H	-0.202
7	H	-0.281
8	H	-0.352

	x	y	z	Total
	-1.314	-0.810	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	7.109	0.151	0.000
y	0.151	7.882	0.000
z	0.000	0.000	4.494

<r²>	76.454
(<r²>)^1/2	8.744

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)