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	hartrees
Energy at 0K	-246.000690
Energy at 298.15K	-246.005353
HF Energy	-246.000690
Nuclear repulsion energy	163.654056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3191	0.49
2	A'	3324	3166	0.63
3	A'	3314	3157	2.87
4	A'	1621	1544	19.14
5	A'	1570	1496	31.39
6	A'	1397	1331	4.13
7	A'	1299	1238	0.24
8	A'	1210	1153	31.48
9	A'	1158	1104	10.70
10	A'	1132	1078	1.71
11	A'	1105	1053	46.04
12	A'	939	894	17.77
13	A'	923	880	15.06
14	A"	901	858	2.34
15	A"	850	809	25.07
16	A"	784	747	41.37
17	A"	665	633	29.15
18	A"	630	600	6.42

Atom	x (Å)	y (Å)
O1	-1.096	0.309
C2	0.000	1.097
N3	1.123	0.462
C4	0.751	-0.876
C5	-0.598	-0.961
H6	-0.168	2.163
H7	1.482	-1.669
H8	-1.317	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3501	2.2242	2.1941	1.3643	2.0733	3.2494	2.0839
C2	1.3501		1.2902	2.1108	2.1434	1.0788	3.1379	3.1488
N3	2.2242	1.2902		1.3882	2.2330	2.1353	2.1605	3.3018
C4	2.1941	2.1108	1.3882		1.3516	3.1742	1.0788	2.2499
C5	1.3643	2.1434	2.2330	1.3516		3.1535	2.1973	1.0768
H6	2.0733	1.0788	2.1353	3.1742	3.1535		4.1716	4.0907
H7	3.2494	3.1379	2.1605	1.0788	2.1973	4.1716		2.8004
H8	2.0839	3.1488	3.3018	2.2499	1.0768	4.0907	2.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.778	O1	C2	H6	116.774
O1	C5	C4	107.782	O1	C5	H8	116.730
C2	O1	C5	104.308	C2	N3	C4	103.956
N3	C2	H6	128.449	N3	C4	C5	109.177
N3	C4	H7	121.770	C4	C5	H8	135.488
C5	C4	H7	129.053

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: wB97X-D/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	-0.268
2	C	0.147
3	N	-0.292
4	C	-0.128
5	C	-0.001
6	H	0.181
7	H	0.174
8	H	0.188

	x	y	z	Total
	-1.398	-0.884	0.000	1.654
CHELPG
AIM
ESP

	x	y	z
x	6.700	0.111	0.000
y	0.111	7.058	0.000
z	0.000	0.000	3.985

<r²>	75.678
(<r²>)^1/2	8.699

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)