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	hartrees
Energy at 0K	-244.653497
Energy at 298.15K	-244.658347
HF Energy	-244.653497
Nuclear repulsion energy	165.130277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3157	1.03
2	A'	3448	3131	0.60
3	A'	3436	3120	3.90
4	A'	1768	1606	33.59
5	A'	1705	1548	30.10
6	A'	1489	1352	11.16
7	A'	1377	1251	0.19
8	A'	1283	1165	36.87
9	A'	1214	1103	15.46
10	A'	1186	1077	11.93
11	A'	1153	1047	48.35
12	A'	1013	920	15.72
13	A'	993	901	25.07
14	A"	1013	920	2.94
15	A"	987	896	6.51
16	A"	867	787	37.53
17	A"	710	644	33.23
18	A"	671	609	13.49

Atom	x (Å)	y (Å)
O1	-1.079	0.306
C2	0.000	1.085
N3	1.106	0.466
C4	0.739	-0.870
C5	-0.590	-0.956
H6	-0.166	2.147
H7	1.468	-1.660
H8	-1.302	-1.759

	O1	C2	N3	C4	C5	H6	H7	H8
O1		1.3310	2.1913	2.1659	1.3536	2.0550	3.2184	2.0769
C2	1.3310		1.2672	2.0897	2.1244	1.0750	3.1131	3.1275
N3	2.1913	1.2672		1.3853	2.2135	2.1076	2.1572	3.2787
C4	2.1659	2.0897	1.3853		1.3325	3.1495	1.0753	2.2268
C5	1.3536	2.1244	2.2135	1.3325		3.1318	2.1757	1.0730
H6	2.0550	1.0750	2.1076	3.1495	3.1318		4.1431	4.0676
H7	3.2184	3.1131	2.1572	1.0753	2.1757	4.1431		2.7722
H8	2.0769	3.1275	3.2787	2.2268	1.0730	4.0676	2.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	N3	114.978	O1	C2	H6	116.932
O1	C5	C4	107.474	O1	C5	H8	117.244
C2	O1	C5	104.617	C2	N3	C4	103.876
N3	C2	H6	128.090	N3	C4	C5	109.055
N3	C4	H7	121.988	C4	C5	H8	135.282
C5	C4	H7	128.957

All results from a given calculation for C₃H₃NO (Oxazole)

using model chemistry: HF/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	-0.313
2	C	0.323
3	N	-0.330
4	C	0.031
5	C	0.127
6	H	0.066
7	H	0.042
8	H	0.054

	x	y	z	Total
	-1.291	-0.759	0.000	1.498
CHELPG
AIM
ESP

	x	y	z
x	5.679	-0.015	0.000
y	-0.015	6.133	0.000
z	0.000	0.000	2.694

<r²>	74.529
(<r²>)^1/2	8.633

All results from a given calculation for C3H3NO (Oxazole)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₃NO (Oxazole)