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	hartrees
Energy at 0K	-283.672158
Energy at 298.15K	-283.678933
Nuclear repulsion energy	226.125297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3128	0.27
2	A	3400	3096	5.85
3	A	3283	2989	14.62
4	A	3255	2964	11.75
5	A	3187	2902	16.62
6	A	1796	1635	45.58
7	A	1700	1548	93.40
8	A	1585	1443	6.79
9	A	1573	1432	7.01
10	A	1519	1384	4.79
11	A	1487	1354	12.68
12	A	1363	1241	39.99
13	A	1303	1187	12.51
14	A	1151	1048	1.91
15	A	1134	1033	11.00
16	A	1106	1007	12.01
17	A	1087	990	0.03
18	A	1039	946	14.37
19	A	1026	934	5.28
20	A	999	910	24.11
21	A	861	784	51.21
22	A	701	639	0.69
23	A	701	638	1.25
24	A	690	629	2.33
25	A	359	327	2.75
26	A	276	251	2.84
27	A	139	127	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-2.096	0.011	-0.000
H2	-2.437	-0.529	0.883
H3	-2.535	1.005	-0.000
H4	-2.437	-0.529	-0.883
C5	-0.609	0.109	0.000
O6	0.069	-1.031	0.000
N7	1.410	-0.777	-0.000
C8	1.527	0.500	-0.000
H9	2.510	0.941	-0.000
C10	0.252	1.147	0.000
H11	0.030	2.198	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0895	1.0868	1.0895	1.4904	2.4029	3.5936	3.6562	4.6994	2.6084	3.0496
H2	1.0895		1.7727	1.7653	2.1282	2.7046	3.9553	4.1902	5.2365	3.2894	3.7814
H3	1.0868	1.7727		1.7727	2.1242	3.3055	4.3286	4.0930	5.0453	2.7899	2.8277
H4	1.0895	1.7653	1.7727		2.1282	2.7045	3.9552	4.1901	5.2364	3.2895	3.7815
C5	1.4904	2.1282	2.1242	2.1282		1.3261	2.2047	2.1718	3.2284	1.3489	2.1844
O6	2.4029	2.7046	3.3055	2.7045	1.3261		1.3646	2.1144	3.1380	2.1859	3.2289
N7	3.5936	3.9553	4.3286	3.9552	2.2047	1.3646		1.2830	2.0402	2.2461	3.2796
C8	3.6562	4.1902	4.0930	4.1901	2.1718	2.1144	1.2830		1.0773	1.4301	2.2635
H9	4.6994	5.2365	5.0453	5.2364	3.2284	3.1380	2.0402	1.0773		2.2681	2.7811
C10	2.6084	3.2894	2.7899	3.2895	1.3489	2.1859	2.2461	1.4301	2.2681		1.0736
H11	3.0496	3.7814	2.8277	3.7815	2.1844	3.2289	3.2796	2.2635	2.7811	1.0736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.996	C1	C5	C10	133.408
H2	C1	H3	109.083	H2	C1	H4	108.221
H2	C1	C5	110.192	H3	C1	H4	109.083
H3	C1	C5	110.032	H4	C1	C5	110.191
C5	O6	N7	110.038	C5	C10	C8	102.756
C5	C10	H11	128.408	O6	C5	C10	109.597
O6	N7	C8	105.958	N7	C8	H9	119.365
N7	C8	C10	111.651	C8	C10	H11	128.836
H9	C8	C10	128.983

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

using model chemistry: HF/aug-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	C	0.501
2	H	0.047
3	H	-0.040
4	H	0.047
5	C	0.020
6	O	-0.921
7	N	-0.274
8	C	0.628
9	H	-0.200
10	C	0.552
11	H	-0.361

	x	y	z	Total
	-1.938	2.840	-0.000	3.439
CHELPG
AIM
ESP

<r²>	134.308
(<r²>)^1/2	11.589

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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