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	hartrees
Energy at 0K	-244.606409
Energy at 298.15K	-244.611016
HF Energy	-244.606409
Nuclear repulsion energy	160.718172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3228	0.37
2	A'	3339	3210	0.83
3	A'	3322	3193	1.43
4	A'	1535	1476	5.41
5	A'	1484	1426	15.28
6	A'	1335	1283	13.64
7	A'	1268	1219	0.06
8	A'	1158	1113	11.92
9	A'	1067	1025	6.61
10	A'	1041	1001	14.47
11	A'	1017	978	16.53
12	A'	909	874	4.89
13	A'	898	864	42.22
14	A"	932	896	0.83
15	A"	864	831	35.34
16	A"	804	772	49.03
17	A"	667	641	21.12
18	A"	626	602	14.41

Atom	x (Å)	y (Å)
O1	-1.109	0.309
C2	0.000	1.142
N3	1.123	0.472
C4	0.761	-0.896
C5	-0.597	-0.995
H6	-0.166	2.203
H7	1.495	-1.681
H8	-1.301	-1.804

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3865	2.2372	2.2237	1.4003	2.1154	3.2763	2.1219
C2	1.3865		1.3071	2.1748	2.2181	1.0740	3.1936	3.2204
N3	2.2372	1.3071		1.4153	2.2604	2.1575	2.1849	3.3253
C4	2.2237	2.1748	1.4153		1.3611	3.2341	1.0746	2.2529
C5	1.4003	2.2181	2.2604	1.3611		3.2263	2.2011	1.0730
H6	2.1154	1.0740	2.1575	3.2341	3.2263		4.2235	4.1646
H7	3.2763	3.1936	2.1849	1.0746	2.2011	4.2235		2.7983
H8	2.1219	3.2204	3.3253	2.2529	1.0730	4.1646	2.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.284	O1	C2	H6	118.028
O1	C5	C4	107.263	O1	C5	H8	117.559
C2	O1	C5	105.489	C2	N3	C4	105.975
N3	C2	H6	129.688	N3	C4	C5	108.990
N3	C4	H7	122.096	C4	C5	H8	135.178
C5	C4	H7	128.914

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3PW91/3-21G

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	-0.468
2	C	0.270
3	N	-0.500
4	C	-0.094
5	C	0.007
6	H	0.277
7	H	0.246
8	H	0.262

	x	y	z	Total
	-1.127	-0.964	0.000	1.483
CHELPG
AIM
ESP

	x	y	z
x	5.231	-0.023	0.000
y	-0.023	6.171	0.000
z	0.000	0.000	1.861

<r²>	77.525
(<r²>)^1/2	8.805

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)