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	hartrees
Energy at 0K	-246.040010
Energy at 298.15K	-246.044669
HF Energy	-246.040010
Nuclear repulsion energy	164.325923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3192	0.64
2	A'	3298	3166	0.39
3	A'	3286	3154	3.10
4	A'	1611	1547	18.39
5	A'	1561	1499	25.58
6	A'	1381	1326	3.19
7	A'	1277	1226	0.50
8	A'	1192	1145	25.73
9	A'	1157	1111	11.50
10	A'	1118	1074	5.91
11	A'	1098	1054	40.73
12	A'	935	898	17.87
13	A'	919	882	16.97
14	A"	894	858	0.89
15	A"	857	823	22.88
16	A"	781	750	35.49
17	A"	671	644	26.86
18	A"	634	609	5.32

Atom	x (Å)	y (Å)
O1	-1.096	0.307
C2	0.000	1.088
N3	1.120	0.461
C4	0.749	-0.869
C5	-0.594	-0.956
H6	-0.169	2.151
H7	1.479	-1.659
H8	-1.309	-1.756

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3461	2.2212	2.1875	1.3587	2.0636	3.2391	2.0740
C2	1.3461		1.2837	2.0957	2.1290	1.0756	3.1200	3.1316
N3	2.2212	1.2837		1.3807	2.2240	2.1252	2.1501	3.2891
C4	2.1875	2.0957	1.3807		1.3459	3.1559	1.0755	2.2414
C5	1.3587	2.1290	2.2240	1.3459		3.1354	2.1888	1.0734
H6	2.0636	1.0756	2.1252	3.1559	3.1354		4.1506	4.0698
H7	3.2391	3.1200	2.1501	1.0755	2.1888	4.1506		2.7898
H8	2.0740	3.1316	3.2891	2.2414	1.0734	4.0698	2.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.241	O1	C2	H6	116.446
O1	C5	C4	107.962	O1	C5	H8	116.545
C2	O1	C5	103.831	C2	N3	C4	103.666
N3	C2	H6	128.313	N3	C4	C5	109.300
N3	C4	H7	121.676	C4	C5	H8	135.494
C5	C4	H7	129.024

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B1B95/6-311G**

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	-0.219
2	C	0.189
3	N	-0.307
4	C	-0.065
5	C	-0.002
6	H	0.141
7	H	0.127
8	H	0.136

	x	y	z	Total
	-1.313	-0.798	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	5.913	0.038	0.000
y	0.038	6.676	0.000
z	0.000	0.000	3.065

<r²>	74.914
(<r²>)^1/2	8.655

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)