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	hartrees
Energy at 0K	-285.182978
Energy at 298.15K	-285.189106
Nuclear repulsion energy	217.854274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3202	0.92
2	A	3194	3170	3.63
3	A	3073	3050	11.62
4	A	3035	3012	12.21
5	A	2979	2957	16.00
6	A	1579	1567	30.88
7	A	1492	1480	14.46
8	A	1482	1471	9.35
9	A	1428	1418	25.34
10	A	1425	1414	2.59
11	A	1314	1304	5.96
12	A	1192	1183	16.54
13	A	1183	1174	8.20
14	A	1074	1065	6.14
15	A	1046	1038	4.96
16	A	1005	997	1.59
17	A	921	914	6.93
18	A	890	884	6.47
19	A	880	873	4.37
20	A	795	788	36.49
21	A	685	680	9.92
22	A	626	621	0.35
23	A	622	617	1.31
24	A	580	576	1.36
25	A	320	317	2.31
26	A	236	235	2.56
27	A	89	88	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-2.146	0.020	0.000
H2	-2.511	-0.522	0.889
H3	-2.587	1.028	-0.000
H4	-2.511	-0.522	-0.889
C5	-0.651	0.108	0.000
O6	0.050	-1.104	-0.000
N7	1.529	-0.785	0.000
C8	1.547	0.557	0.000
H9	2.514	1.056	-0.000
C10	0.245	1.159	-0.000
H11	0.014	2.219	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1036	1.1002	1.1036	1.4977	2.4661	3.7623	3.7316	4.7730	2.6484	3.0825
H2	1.1036		1.7885	1.7776	2.1563	2.7723	4.1456	4.2924	5.3414	3.3491	3.8321
H3	1.1002	1.7885		1.7885	2.1441	3.3907	4.4985	4.1614	5.1012	2.8359	2.8618
H4	1.1036	1.7776	1.7885		2.1563	2.7722	4.1456	4.2925	5.3415	3.3491	3.8321
C5	1.4977	2.1563	2.1441	2.1563		1.3995	2.3560	2.2430	3.3031	1.3810	2.2133
O6	2.4661	2.7723	3.3907	2.7722	1.3995		1.5137	2.2359	3.2767	2.2713	3.3230
N7	3.7623	4.1456	4.4985	4.1456	2.3560	1.5137		1.3421	2.0881	2.3303	3.3649
C8	3.7316	4.2924	4.1614	4.2925	2.2430	2.2359	1.3421		1.0879	1.4346	2.2613
H9	4.7730	5.3414	5.1012	5.3415	3.3031	3.2767	2.0881	1.0879		2.2706	2.7565
C10	2.6484	3.3491	2.8359	3.3491	1.3810	2.2713	2.3303	1.4346	2.2706		1.0848
H11	3.0825	3.8321	2.8618	3.8321	2.2133	3.3230	3.3649	2.2613	2.7565	1.0848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.644	C1	C5	C10	133.814
H2	C1	H3	108.488	H2	C1	H4	107.292
H2	C1	C5	111.077	H3	C1	H4	108.488
H3	C1	C5	110.309	H4	C1	C5	111.078
C5	O6	N7	107.877	C5	C10	C8	105.603
C5	C10	H11	127.268	O6	C5	C10	109.542
O6	N7	C8	102.897	N7	C8	H9	118.102
N7	C8	C10	114.080	C8	C10	H11	127.128
H9	C8	C10	127.818

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

using model chemistry: BLYP/6-31G

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	-0.421
2	H	0.166
3	H	0.147
4	H	0.166
5	C	0.293
6	O	-0.377
7	N	-0.138
8	C	0.003
9	H	0.152
10	C	-0.112
11	H	0.122

	x	y	z	Total
	-1.996	3.043	0.000	3.640
CHELPG
AIM
ESP

<r²>	141.708
(<r²>)^1/2	11.904

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

using model chemistry: BLYP/6-31G

States and conformations

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