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	hartrees
Energy at 0K	-246.059998
Energy at 298.15K	-246.064650
HF Energy	-246.059998
Nuclear repulsion energy	164.378991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3188	0.52
2	A'	3303	3161	0.72
3	A'	3294	3152	2.84
4	A'	1609	1540	17.50
5	A'	1560	1493	28.16
6	A'	1383	1324	3.48
7	A'	1288	1232	0.32
8	A'	1190	1139	25.92
9	A'	1150	1101	12.97
10	A'	1121	1073	5.21
11	A'	1098	1050	42.45
12	A'	937	897	16.53
13	A'	920	880	18.09
14	A"	884	846	1.09
15	A"	852	815	26.27
16	A"	778	745	33.77
17	A"	669	640	26.55
18	A"	629	602	4.40

Atom	x (Å)	y (Å)
O1	-1.094	0.306
C2	0.000	1.091
N3	1.117	0.461
C4	0.748	-0.869
C5	-0.593	-0.958
H6	-0.167	2.152
H7	1.478	-1.657
H8	-1.306	-1.759

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3466	2.2173	2.1852	1.3595	2.0659	3.2360	2.0758
C2	1.3466		1.2824	2.0975	2.1324	1.0747	3.1201	3.1345
N3	2.2173	1.2824		1.3807	2.2224	2.1236	2.1491	3.2866
C4	2.1852	2.0975	1.3807		1.3438	3.1568	1.0744	2.2383
C5	1.3595	2.1324	2.2224	1.3438		3.1389	2.1859	1.0725
H6	2.0659	1.0747	2.1236	3.1568	3.1389		4.1496	4.0735
H7	3.2360	3.1201	2.1491	1.0744	2.1859	4.1496		2.7856
H8	2.0758	3.1345	3.2866	2.2383	1.0725	4.0735	2.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.979	O1	C2	H6	116.679
O1	C5	C4	107.864	O1	C5	H8	116.698
C2	O1	C5	103.990	C2	N3	C4	103.863
N3	C2	H6	128.342	N3	C4	C5	109.304
N3	C4	H7	121.678	C4	C5	H8	135.438
C5	C4	H7	129.018

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: B1B95/TZVP

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	-0.122
2	C	-0.019
3	N	-0.097
4	C	-0.166
5	C	-0.014
6	H	0.139
7	H	0.135
8	H	0.144

	x	y	z	Total
	-1.323	-0.840	0.000	1.567
CHELPG
AIM
ESP

	x	y	z
x	6.361	0.071	0.000
y	0.071	6.929	0.000
z	0.000	0.000	3.730

<r²>	75.052
(<r²>)^1/2	8.663

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)