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	hartrees
Energy at 0K	-245.846772
Energy at 298.15K	-245.851269
HF Energy	-245.846772
Nuclear repulsion energy	162.353618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3191	1.41
2	A'	3205	3172	0.50
3	A'	3185	3152	3.89
4	A'	1528	1512	10.28
5	A'	1488	1472	25.22
6	A'	1319	1305	2.91
7	A'	1230	1218	0.37
8	A'	1125	1114	15.96
9	A'	1109	1097	9.06
10	A'	1057	1046	9.85
11	A'	1048	1037	35.24
12	A'	898	889	23.11
13	A'	888	879	13.45
14	A"	821	813	5.30
15	A"	778	770	32.25
16	A"	714	706	28.32
17	A"	651	644	22.67
18	A"	613	607	4.15

Atom	x (Å)	y (Å)
O1	-1.112	0.310
C2	0.000	1.100
N3	1.134	0.464
C4	0.760	-0.877
C5	-0.601	-0.965
H6	-0.173	2.173
H7	1.500	-1.674
H8	-1.326	-1.772

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3644	2.2521	2.2170	1.3743	2.0866	3.2803	2.0930
C2	1.3644		1.3003	2.1180	2.1508	1.0869	3.1534	3.1633
N3	2.2521	1.3003		1.3925	2.2480	2.1513	2.1691	3.3249
C4	2.2170	2.1180	1.3925		1.3635	3.1894	1.0874	2.2700
C5	1.3743	2.1508	2.2480	1.3635		3.1674	2.2169	1.0849
H6	2.0866	1.0869	2.1513	3.1894	3.1674		4.1947	4.1102
H7	3.2803	3.1534	2.1691	1.0874	2.2169	4.1947		2.8279
H8	2.0930	3.1633	3.3249	2.2700	1.0849	4.1102	2.8279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.357	O1	C2	H6	116.236
O1	C5	C4	108.154	O1	C5	H8	116.164
C2	O1	C5	103.509	C2	N3	C4	103.673
N3	C2	H6	128.407	N3	C4	C5	109.307
N3	C4	H7	121.522	C4	C5	H8	135.682
C5	C4	H7	129.171

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.185
2	C	0.055
3	N	-0.266
4	C	-0.161
5	C	-0.103
6	H	0.230
7	H	0.209
8	H	0.221

	x	y	z	Total
	-1.294	-0.785	0.000	1.514
CHELPG
AIM
ESP

	x	y	z
x	6.106	0.061	0.000
y	0.061	7.004	0.000
z	0.000	0.000	3.076

<r²>	76.444
(<r²>)^1/2	8.743

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)