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	hartrees
Energy at 0K	-246.000932
Energy at 298.15K	-246.005598
HF Energy	-246.000932
Nuclear repulsion energy	163.596854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3299	0.96
2	A'	3281	3281	1.16
3	A'	3263	3263	3.23
4	A'	1629	1629	19.15
5	A'	1575	1575	25.39
6	A'	1388	1388	3.65
7	A'	1263	1263	0.34
8	A'	1217	1217	27.56
9	A'	1165	1165	11.32
10	A'	1117	1117	5.35
11	A'	1100	1100	37.44
12	A'	941	941	19.52
13	A'	923	923	17.14
14	A"	891	891	3.24
15	A"	870	870	14.34
16	A"	771	771	32.88
17	A"	674	674	27.96
18	A"	638	638	6.11

Atom	x (Å)	y (Å)
O1	-1.097	0.309
C2	0.000	1.094
N3	1.125	0.463
C4	0.752	-0.875
C5	-0.600	-0.959
H6	-0.171	2.167
H7	1.487	-1.673
H8	-1.324	-1.765

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3490	2.2271	2.1948	1.3614	2.0759	3.2564	2.0862
C2	1.3490		1.2900	2.1072	2.1387	1.0861	3.1415	3.1508
N3	2.2271	1.2900		1.3882	2.2351	2.1407	2.1664	3.3106
C4	2.1948	2.1072	1.3882		1.3543	3.1780	1.0856	2.2587
C5	1.3614	2.1387	2.2351	1.3543		3.1548	2.2057	1.0837
H6	2.0759	1.0861	2.1407	3.1780	3.1548		4.1825	4.0974
H7	3.2564	3.1415	2.1664	1.0856	2.2057	4.1825		2.8123
H8	2.0862	3.1508	3.3106	2.2587	1.0837	4.0974	2.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	115.092	O1	C2	H6	116.553
O1	C5	C4	107.838	O1	C5	H8	116.669
C2	O1	C5	104.195	C2	N3	C4	103.713
N3	C2	H6	128.356	N3	C4	C5	109.163
N3	C4	H7	121.789	C4	C5	H8	135.494
C5	C4	H7	129.048

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: M06-2X/cc-pVDZ

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	-0.184
2	C	0.197
3	N	-0.217
4	C	0.008
5	C	0.081
6	H	0.051
7	H	0.028
8	H	0.036

	x	y	z	Total
	-1.305	-0.733	0.000	1.497
CHELPG
AIM
ESP

	x	y	z
x	5.790	0.013	0.000
y	0.013	6.668	0.000
z	0.000	0.000	2.738

<r²>	75.441
(<r²>)^1/2	8.686

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)