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	hartrees
Energy at 0K	-244.686512
Energy at 298.15K
HF Energy	-244.686512
Nuclear repulsion energy	164.875072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3438	3116	0.34	105.93	0.11	0.19
2	A'	3413	3093	0.24	42.14	0.69	0.81
3	A'	3393	3076	3.71	84.90	0.37	0.54
4	A'	1777	1611	20.35	1.98	0.72	0.84
5	A'	1619	1467	49.40	48.70	0.14	0.24
6	A'	1532	1388	19.54	2.37	0.75	0.86
7	A'	1377	1248	9.96	12.14	0.21	0.35
8	A'	1267	1148	26.04	4.43	0.14	0.24
9	A'	1215	1101	13.35	14.09	0.25	0.41
10	A'	1103	1000	3.36	1.57	0.10	0.18
11	A'	1039	941	58.15	4.13	0.17	0.29
12	A'	1008	913	8.86	3.59	0.73	0.84
13	A'	997	904	0.66	1.95	0.54	0.70
14	A"	1051	952	4.57	1.96	0.75	0.86
15	A"	1032	935	0.13	0.58	0.75	0.86
16	A"	872	791	66.42	0.09	0.75	0.86
17	A"	704	638	2.92	0.23	0.75	0.86
18	A"	648	587	17.61	0.94	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.114	0.368
C2	0.593	-0.960
C3	0.000	1.107
N4	-0.683	-0.963
O5	-1.068	0.337
H6	2.130	0.691
H7	1.123	-1.889
H8	-0.171	2.161

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4268	1.3366	2.2365	2.1817	1.0657	2.2573	2.2056
C2	1.4268		2.1505	1.2764	2.1075	2.2553	1.0695	3.2133
C3	1.3366	2.1505		2.1797	1.3160	2.1698	3.1996	1.0679
N4	2.2365	1.2764	2.1797		1.3559	3.2630	2.0300	3.1657
O5	2.1817	2.1075	1.3160	1.3559		3.2166	3.1235	2.0322
H6	1.0657	2.2553	2.1698	3.2630	3.2166		2.7694	2.7300
H7	2.2573	1.0695	3.1996	2.0300	3.1235	2.7694		4.2518
H8	2.2056	3.2133	1.0679	3.1657	2.0322	2.7300	4.2518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	111.531	C1	C2	H7	128.890
C1	C3	O5	110.663	C1	C3	H8	132.755
C2	C1	C3	102.144	C2	C1	H6	129.034
C2	N4	O5	106.340	C3	C1	H6	128.822
C3	O5	N4	109.321	N4	C2	H7	119.579
O5	C3	H8	116.582

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: HF/Def2TZVPP

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	C	-0.231
2	C	0.110
3	C	0.193
4	N	-0.177
5	O	-0.216
6	H	0.104
7	H	0.101
8	H	0.117

	x	y	z	Total
	2.750	1.537	0.000	3.150
CHELPG
AIM
ESP

	x	y	z
x	6.403	-0.276	0.000
y	-0.276	6.695	0.000
z	0.000	0.000	3.889

<r²>	75.064
(<r²>)^1/2	8.664

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)