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	hartrees
Energy at 0K	-244.850967
Energy at 298.15K	-244.855555
HF Energy	-244.850967
Nuclear repulsion energy	164.287037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3182	0.78
2	A'	3191	3156	2.99
3	A'	3179	3145	2.66
4	A'	1552	1535	16.59
5	A'	1509	1492	20.31
6	A'	1345	1330	2.23
7	A'	1219	1206	0.42
8	A'	1163	1150	23.81
9	A'	1157	1145	4.33
10	A'	1080	1068	3.18
11	A'	1072	1060	35.50
12	A'	914	904	20.26
13	A'	901	891	17.45
14	A"	858	849	1.85
15	A"	805	796	21.09
16	A"	741	733	35.37
17	A"	664	657	28.36
18	A"	630	623	4.30

Atom	x (Å)	y (Å)
O1	-1.095	0.308
C2	0.000	1.093
N3	1.118	0.456
C4	0.751	-0.870
C5	-0.595	-0.955
H6	-0.169	2.167
H7	1.487	-1.668
H8	-1.318	-1.762

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3473	2.2176	2.1891	1.3577	2.0767	3.2511	2.0821
C2	1.3473		1.2866	2.1015	2.1323	1.0869	3.1362	3.1449
N3	2.2176	1.2866		1.3758	2.2188	2.1407	2.1561	3.2945
C4	2.1891	2.1015	1.3758		1.3481	3.1728	1.0861	2.2528
C5	1.3577	2.1323	2.2188	1.3481		3.1501	2.2006	1.0841
H6	2.0767	1.0869	2.1407	3.1728	3.1501		4.1772	4.0936
H7	3.2511	3.1362	2.1561	1.0861	2.2006	4.1772		2.8063
H8	2.0821	3.1449	3.2945	2.2528	1.0841	4.0936	2.8063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.668	O1	C2	H6	116.702
O1	C5	C4	108.004	O1	C5	H8	116.563
C2	O1	C5	104.047	C2	N3	C4	104.196
N3	C2	H6	128.630	N3	C4	C5	109.085
N3	C4	H7	121.840	C4	C5	H8	135.433
C5	C4	H7	129.074

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: LSDA/cc-pVTZ

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	-0.097
2	C	0.016
3	N	-0.150
4	C	-0.137
5	C	-0.041
6	H	0.135
7	H	0.132
8	H	0.142

	x	y	z	Total
	-1.357	-0.780	0.000	1.565
CHELPG
AIM
ESP

	x	y	z
x	6.437	0.079	0.000
y	0.079	7.394	0.000
z	0.000	0.000	3.707

<r²>	75.159
(<r²>)^1/2	8.669

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)