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	hartrees
Energy at 0K	-246.023339
Energy at 298.15K	-246.027978
HF Energy	-246.023339
Nuclear repulsion energy	163.701180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3185	0.48
2	A'	3325	3165	0.92
3	A'	3309	3149	2.75
4	A'	1611	1534	18.83
5	A'	1561	1486	29.31
6	A'	1389	1322	3.33
7	A'	1285	1223	0.24
8	A'	1200	1142	28.07
9	A'	1159	1104	10.10
10	A'	1124	1070	2.03
11	A'	1100	1047	45.35
12	A'	935	890	18.97
13	A'	921	876	14.18
14	A"	887	844	2.16
15	A"	850	809	28.93
16	A"	771	734	40.12
17	A"	667	635	28.81
18	A"	629	599	4.90

Atom	x (Å)	y (Å)
O1	-1.098	0.309
C2	0.000	1.096
N3	1.123	0.461
C4	0.752	-0.874
C5	-0.598	-0.960
H6	-0.168	2.161
H7	1.483	-1.666
H8	-1.316	-1.763

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3508	2.2260	2.1951	1.3640	2.0725	3.2497	2.0830
C2	1.3508		1.2900	2.1080	2.1415	1.0782	3.1348	3.1469
N3	2.2260	1.2900		1.3853	2.2323	2.1344	2.1572	3.3003
C4	2.1951	2.1080	1.3853		1.3527	3.1708	1.0783	2.2505
C5	1.3640	2.1415	2.2323	1.3527		3.1509	2.1977	1.0763
H6	2.0725	1.0782	2.1344	3.1708	3.1509		4.1677	4.0882
H7	3.2497	3.1348	2.1572	1.0783	2.1977	4.1677		2.8005
H8	2.0830	3.1469	3.3003	2.2505	1.0763	4.0882	2.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.879	O1	C2	H6	116.688
O1	C5	C4	107.803	O1	C5	H8	116.720
C2	O1	C5	104.157	C2	N3	C4	103.934
N3	C2	H6	128.432	N3	C4	C5	109.227
N3	C4	H7	121.739	C4	C5	H8	135.477
C5	C4	H7	129.034

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: mPW1PW91/6-31+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	-0.245
2	C	0.111
3	N	-0.260
4	C	-0.141
5	C	-0.011
6	H	0.182
7	H	0.176
8	H	0.189

	x	y	z	Total
	-1.364	-0.868	0.000	1.617
CHELPG
AIM
ESP

	x	y	z
x	6.689	0.122	0.000
y	0.122	7.119	0.000
z	0.000	0.000	3.967

<r²>	75.650
(<r²>)^1/2	8.698

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)