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	hartrees
Energy at 0K	-246.004811
Energy at 298.15K	-246.009345
HF Energy	-246.004811
Nuclear repulsion energy	162.528557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3196	1.06
2	A'	3217	3172	0.30
3	A'	3203	3158	3.47
4	A'	1525	1504	7.54
5	A'	1484	1464	25.41
6	A'	1317	1299	3.74
7	A'	1243	1225	0.17
8	A'	1126	1111	11.71
9	A'	1095	1080	6.92
10	A'	1049	1035	35.41
11	A'	1038	1023	10.77
12	A'	900	887	34.11
13	A'	897	885	5.46
14	A"	843	832	3.17
15	A"	797	786	25.92
16	A"	728	718	27.48
17	A"	652	642	22.88
18	A"	613	604	4.85

Atom	x (Å)	y (Å)
O1	-1.109	0.308
C2	0.000	1.107
N3	1.127	0.467
C4	0.758	-0.878
C5	-0.596	-0.971
H6	-0.172	2.174
H7	1.494	-1.669
H8	-1.312	-1.777

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3673	2.2411	2.2122	1.3779	2.0880	3.2686	2.0941
C2	1.3673		1.2962	2.1259	2.1625	1.0802	3.1533	3.1686
N3	2.2411	1.2962		1.3945	2.2437	2.1454	2.1673	3.3137
C4	2.2122	2.1259	1.3945		1.3576	3.1911	1.0801	2.2573
C5	1.3779	2.1625	2.2437	1.3576		3.1735	2.2035	1.0779
H6	2.0880	1.0802	2.1454	3.1911	3.1735		4.1891	4.1116
H7	3.2686	3.1533	2.1673	1.0801	2.2035	4.1891		2.8085
H8	2.0941	3.1686	3.3137	2.2573	1.0779	4.1116	2.8085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.565	O1	C2	H6	116.759
O1	C5	C4	107.900	O1	C5	H8	116.602
C2	O1	C5	104.067	C2	N3	C4	104.302
N3	C2	H6	128.676	N3	C4	C5	109.166
N3	C4	H7	121.799	C4	C5	H8	135.498
C5	C4	H7	129.035

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B97D3/cc-pVTZ

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	-0.139
2	C	0.068
3	N	-0.171
4	C	-0.102
5	C	0.002
6	H	0.112
7	H	0.109
8	H	0.122

	x	y	z	Total
	-1.265	-0.768	0.000	1.480
CHELPG
AIM
ESP

	x	y	z
x	6.542	0.082	0.000
y	0.082	7.448	0.000
z	0.000	0.000	3.710

<r²>	76.262
(<r²>)^1/2	8.733

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)