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	hartrees
Energy at 0K	-245.882442
Energy at 298.15K	-245.886971
HF Energy	-245.882442
Nuclear repulsion energy	162.493464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3197	0.31
2	A'	3194	3173	0.85
3	A'	3182	3161	2.36
4	A'	1520	1510	8.56
5	A'	1478	1468	27.58
6	A'	1314	1305	2.86
7	A'	1227	1219	0.19
8	A'	1123	1115	15.74
9	A'	1101	1094	8.36
10	A'	1056	1049	10.35
11	A'	1043	1036	33.45
12	A'	893	887	22.65
13	A'	883	877	11.13
14	A"	846	840	3.15
15	A"	798	793	30.01
16	A"	733	729	31.23
17	A"	648	644	22.73
18	A"	611	607	3.91

Atom	x (Å)	y (Å)
O1	-1.109	0.310
C2	0.000	1.104
N3	1.130	0.463
C4	0.758	-0.879
C5	-0.599	-0.966
H6	-0.169	2.175
H7	1.494	-1.675
H8	-1.319	-1.774

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3634	2.2438	2.2137	1.3748	2.0885	3.2741	2.0954
C2	1.3634		1.2989	2.1226	2.1552	1.0850	3.1554	3.1663
N3	2.2438	1.2989		1.3922	2.2433	2.1494	2.1692	3.3174
C4	2.2137	2.1226	1.3922		1.3603	3.1920	1.0846	2.2627
C5	1.3748	2.1552	2.2433	1.3603		3.1712	2.2103	1.0825
H6	2.0885	1.0850	2.1494	3.1920	3.1712		4.1948	4.1140
H7	3.2741	3.1554	2.1692	1.0846	2.2103	4.1948		2.8157
H8	2.0954	3.1663	3.3174	2.2627	1.0825	4.1140	2.8157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.851	O1	C2	H6	116.620
O1	C5	C4	108.065	O1	C5	H8	116.517
C2	O1	C5	103.825	C2	N3	C4	104.089
N3	C2	H6	128.529	N3	C4	C5	109.169
N3	C4	H7	121.791	C4	C5	H8	135.418
C5	C4	H7	129.040

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: PBEPBE/aug-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	-0.238
2	C	-0.226
3	N	-0.449
4	C	-0.231
5	C	-0.341
6	H	0.521
7	H	0.464
8	H	0.501

	x	y	z	Total
	-1.316	-0.791	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	7.302	0.166	0.000
y	0.166	8.138	0.000
z	0.000	0.000	4.611

<r²>	76.616
(<r²>)^1/2	8.753

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)