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	hartrees
Energy at 0K	-51.054001
Energy at 298.15K	-51.060254
HF Energy	-50.182455
Nuclear repulsion energy	116.287560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3144	0.10
2	A	3273	3118	2.52
3	A	3191	3040	9.82
4	A	3169	3020	9.31
5	A	3078	2933	16.86
6	A	1631	1554	23.62
7	A	1526	1454	10.37
8	A	1507	1436	9.85
9	A	1475	1405	21.92
10	A	1445	1377	2.20
11	A	1357	1293	11.60
12	A	1279	1219	13.90
13	A	1200	1143	10.48
14	A	1063	1013	4.66
15	A	1063	1013	0.34
16	A	1038	989	10.66
17	A	996	949	2.28
18	A	946	901	16.47
19	A	916	873	7.98
20	A	810	772	16.38
21	A	793	755	45.41
22	A	652	621	0.62
23	A	617	588	1.09
24	A	602	574	0.50
25	A	327	311	2.04
26	A	234	223	2.48
27	A	80	76	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-2.090	0.034	0.000
H2	-2.442	-0.499	0.888
H3	-2.515	1.041	-0.001
H4	-2.443	-0.501	-0.887
C5	-0.593	0.125	-0.000
O6	0.083	-1.065	-0.000
N7	1.468	-0.824	0.000
C8	1.585	0.509	0.000
H9	2.582	0.934	0.000
C10	0.316	1.160	0.000
H11	0.106	2.221	-0.001

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0945	1.0928	1.0945	1.4996	2.4350	3.6594	3.7047	4.7572	2.6561	3.0983
H2	1.0945		1.7799	1.7751	2.1448	2.7361	4.0228	4.2451	5.2994	3.3394	3.8316
H3	1.0928	1.7799		1.7799	2.1291	3.3444	4.3976	4.1339	5.0977	2.8337	2.8738
H4	1.0945	1.7751	1.7799		2.1448	2.7356	4.0227	4.2454	5.3000	3.3400	3.8322
C5	1.4996	2.1448	2.1291	2.1448		1.3688	2.2686	2.2108	3.2758	1.3771	2.2087
O6	2.4350	2.7361	3.3444	2.7356	1.3688		1.4056	2.1751	3.2000	2.2370	3.2858
N7	3.6594	4.0228	4.3976	4.0227	2.2686	1.4056		1.3374	2.0810	2.2935	3.3352
C8	3.7047	4.2451	4.1339	4.2454	2.2108	2.1751	1.3374		1.0841	1.4257	2.2624
H9	4.7572	5.2994	5.0977	5.3000	3.2758	3.2000	2.0810	1.0841		2.2766	2.7903
C10	2.6561	3.3394	2.8337	3.3400	1.3771	2.2370	2.2935	1.4257	2.2766		1.0817
H11	3.0983	3.8316	2.8738	3.8322	2.2087	3.2858	3.3352	2.2624	2.7903	1.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.107	C1	C5	C10	134.787
H2	C1	H3	108.927	H2	C1	H4	108.377
H2	C1	C5	110.572	H3	C1	H4	108.930
H3	C1	C5	109.424	H4	C1	C5	110.571
C5	O6	N7	109.699	C5	C10	C8	104.132
C5	C10	H11	127.460	O6	C5	C10	109.106
O6	N7	C8	104.896	N7	C8	H9	118.122
N7	C8	C10	112.166	C8	C10	H11	128.408
H9	C8	C10	129.711

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)

using model chemistry: MP2/CEP-121G*

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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All results from a given calculation for C4H5NO (Isoxazole, 5-methyl-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)