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	hartrees
Energy at 0K	-245.849807
Energy at 298.15K	-245.854392
HF Energy	-245.600765
Nuclear repulsion energy	162.781116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3193	0.51
2	A'	3335	3176	0.90
3	A'	3318	3160	2.55
4	A'	1580	1505	9.88
5	A'	1537	1464	35.88
6	A'	1371	1305	4.23
7	A'	1287	1226	0.23
8	A'	1178	1122	26.29
9	A'	1132	1078	8.94
10	A'	1109	1056	8.02
11	A'	1077	1026	43.16
12	A'	921	877	20.54
13	A'	913	870	13.57
14	A"	856	816	3.11
15	A"	829	789	35.27
16	A"	748	713	32.93
17	A"	657	626	28.24
18	A"	616	586	4.15

Atom	x (Å)	y (Å)
O1	-1.105	0.310
C2	0.000	1.104
N3	1.128	0.463
C4	0.756	-0.879
C5	-0.600	-0.967
H6	-0.168	2.168
H7	1.487	-1.670
H8	-1.315	-1.770

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3605	2.2386	2.2082	1.3736	2.0804	3.2614	2.0904
C2	1.3605		1.2976	2.1220	2.1563	1.0767	3.1472	3.1603
N3	2.2386	1.2976		1.3930	2.2435	2.1412	2.1631	3.3102
C4	2.2082	2.1220	1.3930		1.3586	3.1834	1.0769	2.2545
C5	1.3736	2.1563	2.2435	1.3586		3.1643	2.2016	1.0750
H6	2.0804	1.0767	2.1412	3.1834	3.1643		4.1789	4.1009
H7	3.2614	3.1472	2.1631	1.0769	2.2016	4.1789		2.8036
H8	2.0904	3.1603	3.3102	2.2545	1.0750	4.1009	2.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.720	O1	C2	H6	116.728
O1	C5	C4	107.848	O1	C5	H8	116.709
C2	O1	C5	104.121	C2	N3	C4	104.071
N3	C2	H6	128.551	N3	C4	C5	109.240
N3	C4	H7	121.756	C4	C5	H8	135.443
C5	C4	H7	129.004

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B2PLYP/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	-0.294
2	C	0.178
3	N	-0.301
4	C	-0.100
5	C	0.027
6	H	0.164
7	H	0.156
8	H	0.170

	x	y	z	Total
	-1.340	-0.904	0.000	1.616
CHELPG
AIM
ESP

	x	y	z
x	6.788	0.119	0.000
y	0.119	7.184	0.000
z	0.000	0.000	4.063

<r²>	76.559
(<r²>)^1/2	8.750

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)