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	hartrees
Energy at 0K	-245.976134
Energy at 298.15K	-245.980737
HF Energy	-245.976134
Nuclear repulsion energy	163.442326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3188	0.55
2	A'	3310	3166	0.41
3	A'	3292	3149	3.11
4	A'	1605	1535	14.90
5	A'	1557	1490	24.91
6	A'	1383	1323	4.06
7	A'	1283	1228	0.22
8	A'	1193	1141	24.75
9	A'	1153	1103	9.71
10	A'	1121	1073	3.02
11	A'	1095	1048	38.10
12	A'	930	890	17.63
13	A'	916	876	17.67
14	A"	870	832	2.92
15	A"	831	795	22.84
16	A"	759	726	26.17
17	A"	669	640	24.73
18	A"	631	603	3.80

Atom	x (Å)	y (Å)
O1	-1.102	0.309
C2	0.000	1.094
N3	1.127	0.462
C4	0.753	-0.873
C5	-0.598	-0.961
H6	-0.170	2.161
H7	1.488	-1.666
H8	-1.318	-1.764

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3534	2.2344	2.1996	1.3655	2.0738	3.2566	2.0834
C2	1.3534		1.2921	2.1062	2.1400	1.0804	3.1354	3.1471
N3	2.2344	1.2921		1.3864	2.2364	2.1374	2.1585	3.3066
C4	2.1996	2.1062	1.3864		1.3545	3.1713	1.0809	2.2549
C5	1.3655	2.1400	2.2364	1.3545		3.1509	2.2020	1.0784
H6	2.0738	1.0804	2.1374	3.1713	3.1509		4.1705	4.0891
H7	3.2566	3.1354	2.1585	1.0809	2.2020	4.1705		2.8076
H8	2.0834	3.1471	3.3066	2.2549	1.0784	4.0891	2.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.244	O1	C2	H6	116.422
O1	C5	C4	107.933	O1	C5	H8	116.476
C2	O1	C5	103.830	C2	N3	C4	103.637
N3	C2	H6	128.333	N3	C4	C5	109.355
N3	C4	H7	121.564	C4	C5	H8	135.591
C5	C4	H7	129.081

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3PW91/6-31G*

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	-0.384
2	C	0.237
3	N	-0.415
4	C	-0.065
5	C	0.038
6	H	0.204
7	H	0.185
8	H	0.199

	x	y	z	Total
	-1.326	-0.826	0.000	1.562
CHELPG
AIM
ESP

	x	y	z
x	5.730	0.027	0.000
y	0.027	6.514	0.000
z	0.000	0.000	2.508

<r²>	75.348
(<r²>)^1/2	8.680

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)