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	hartrees
Energy at 0K	-245.914043
Energy at 298.15K	-245.918666
HF Energy	-245.914043
Nuclear repulsion energy	161.471296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3402	3220	0.45
2	A'	3390	3209	1.90
3	A'	3361	3181	2.21
4	A'	1580	1495	6.54
5	A'	1526	1444	24.57
6	A'	1362	1289	9.51
7	A'	1279	1210	0.21
8	A'	1177	1114	15.66
9	A'	1107	1048	2.01
10	A'	1063	1006	19.13
11	A'	1054	998	30.39
12	A'	920	871	1.56
13	A'	915	866	45.48
14	A"	925	875	2.31
15	A"	851	805	36.77
16	A"	801	758	36.25
17	A"	669	633	28.53
18	A"	627	594	11.44

Atom	x (Å)	y (Å)
O1	-1.102	0.308
C2	0.000	1.136
N3	1.121	0.469
C4	0.756	-0.891
C5	-0.599	-0.990
H6	-0.163	2.196
H7	1.492	-1.673
H8	-1.308	-1.794

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3780	2.2285	2.2116	1.3921	2.1082	3.2638	2.1123
C2	1.3780		1.3048	2.1641	2.2091	1.0722	3.1809	3.2088
N3	2.2285	1.3048		1.4081	2.2556	2.1522	2.1737	3.3196
C4	2.2116	2.1641	1.4081		1.3593	3.2213	1.0734	2.2530
C5	1.3921	2.2091	2.2556	1.3593		3.2157	2.2000	1.0717
H6	2.1082	1.0722	2.1522	3.2213	3.2157		4.2081	4.1510
H7	3.2638	3.1809	2.1737	1.0734	2.2000	4.2081		2.8024
H8	2.1123	3.2088	3.3196	2.2530	1.0717	4.1510	2.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	112.303	O1	C2	H6	118.192
O1	C5	C4	106.990	O1	C5	H8	117.456
C2	O1	C5	105.776	C2	N3	C4	105.758
N3	C2	H6	129.504	N3	C4	C5	109.173
N3	C4	H7	121.737	C4	C5	H8	135.554
C5	C4	H7	129.090

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: mPW1PW91/6-31G

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	-0.485
2	C	0.233
3	N	-0.397
4	C	-0.084
5	C	0.071
6	H	0.231
7	H	0.207
8	H	0.225

	x	y	z	Total
	-1.127	-1.101	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	5.660	0.010	0.000
y	0.010	6.392	0.000
z	0.000	0.000	2.267

<r²>	77.101
(<r²>)^1/2	8.781

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)