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	hartrees
Energy at 0K	-246.002648
Energy at 298.15K	-246.007177
HF Energy	-246.002648
Nuclear repulsion energy	162.616986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3197	0.72
2	A'	3215	3173	0.42
3	A'	3201	3159	3.00
4	A'	1524	1504	8.81
5	A'	1483	1463	27.61
6	A'	1319	1302	3.54
7	A'	1246	1230	0.18
8	A'	1128	1113	12.20
9	A'	1096	1082	7.51
10	A'	1050	1037	35.88
11	A'	1039	1025	12.19
12	A'	902	890	29.77
13	A'	897	886	8.40
14	A"	844	833	3.59
15	A"	798	787	28.05
16	A"	727	718	30.72
17	A"	650	641	23.92
18	A"	611	603	4.99

Atom	x (Å)	y (Å)
O1	-1.106	0.308
C2	0.000	1.108
N3	1.126	0.465
C4	0.758	-0.879
C5	-0.597	-0.970
H6	-0.172	2.174
H7	1.493	-1.671
H8	-1.315	-1.774

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3650	2.2374	2.2102	1.3762	2.0871	3.2668	2.0930
C2	1.3650		1.2962	2.1269	2.1624	1.0803	3.1543	3.1682
N3	2.2374	1.2962		1.3941	2.2425	2.1459	2.1673	3.3127
C4	2.2102	2.1269	1.3941		1.3579	3.1922	1.0801	2.2579
C5	1.3762	2.1624	2.2425	1.3579		3.1734	2.2043	1.0780
H6	2.0871	1.0803	2.1459	3.1922	3.1734		4.1901	4.1110
H7	3.2668	3.1543	2.1673	1.0801	2.2043	4.1901		2.8101
H8	2.0930	3.1682	3.3127	2.2579	1.0780	4.1110	2.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.387	O1	C2	H6	116.838
O1	C5	C4	107.849	O1	C5	H8	116.628
C2	O1	C5	104.253	C2	N3	C4	104.441
N3	C2	H6	128.775	N3	C4	C5	109.070
N3	C4	H7	121.852	C4	C5	H8	135.523
C5	C4	H7	129.078

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.506
2	C	0.600
3	N	-0.834
4	C	0.137
5	C	0.158
6	H	0.149
7	H	0.144
8	H	0.154

	x	y	z	Total
	-1.291	-0.799	0.000	1.518
CHELPG
AIM
ESP

	x	y	z
x	7.203	0.157	0.000
y	0.157	7.981	0.000
z	0.000	0.000	4.585

<r²>	76.427
(<r²>)^1/2	8.742

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)