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	hartrees
Energy at 0K	-245.989672
Energy at 298.15K	-245.994285
HF Energy	-245.989672
Nuclear repulsion energy	163.361352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3194	0.44
2	A'	3306	3174	0.79
3	A'	3289	3157	2.73
4	A'	1595	1532	17.03
5	A'	1547	1485	29.62
6	A'	1376	1321	3.22
7	A'	1276	1225	0.24
8	A'	1185	1138	26.54
9	A'	1149	1103	9.94
10	A'	1114	1069	2.59
11	A'	1089	1046	44.42
12	A'	927	890	19.29
13	A'	914	877	14.03
14	A"	877	842	2.64
15	A"	838	805	29.76
16	A"	762	731	38.02
17	A"	663	637	27.80
18	A"	625	600	4.65

Atom	x (Å)	y (Å)
O1	-1.100	0.309
C2	0.000	1.099
N3	1.125	0.462
C4	0.754	-0.875
C5	-0.599	-0.963
H6	-0.168	2.165
H7	1.486	-1.669
H8	-1.318	-1.766

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3542	2.2307	2.2000	1.3670	2.0770	3.2563	2.0869
C2	1.3542		1.2929	2.1127	2.1464	1.0799	3.1411	3.1533
N3	2.2307	1.2929		1.3876	2.2364	2.1388	2.1607	3.3062
C4	2.2000	2.1127	1.3876		1.3556	3.1771	1.0801	2.2547
C5	1.3670	2.1464	2.2364	1.3556		3.1574	2.2019	1.0780
H6	2.0770	1.0799	2.1388	3.1771	3.1574		4.1756	4.0962
H7	3.2563	3.1411	2.1607	1.0801	2.2019	4.1756		2.8057
H8	2.0869	3.1533	3.3062	2.2547	1.0780	4.0962	2.8057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.838	O1	C2	H6	116.696
O1	C5	C4	107.816	O1	C5	H8	116.703
C2	O1	C5	104.141	C2	N3	C4	103.979
N3	C2	H6	128.466	N3	C4	C5	109.226
N3	C4	H7	121.738	C4	C5	H8	135.482
C5	C4	H7	129.037

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B3PW91/6-31+G**

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	-0.243
2	C	0.116
3	N	-0.263
4	C	-0.129
5	C	-0.007
6	H	0.176
7	H	0.168
8	H	0.182

	x	y	z	Total
	-1.355	-0.871	0.000	1.611
CHELPG
AIM
ESP

	x	y	z
x	6.723	0.126	0.000
y	0.126	7.180	0.000
z	0.000	0.000	3.973

<r²>	75.878
(<r²>)^1/2	8.711

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)