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	hartrees
Energy at 0K	-285.234567
Energy at 298.15K	-285.240944
HF Energy	-285.234567
Nuclear repulsion energy	224.709458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3322	3146	0.75
2	A	3271	3098	2.00
3	A	3189	3020	4.87
4	A	3165	2997	4.35
5	A	3093	2929	7.62
6	A	1700	1609	36.22
7	A	1578	1494	48.00
8	A	1520	1440	6.91
9	A	1501	1421	8.02
10	A	1438	1362	2.45
11	A	1412	1337	9.86
12	A	1304	1234	24.73
13	A	1233	1168	9.51
14	A	1081	1024	4.39
15	A	1077	1020	4.15
16	A	1050	994	16.20
17	A	1041	986	1.01
18	A	979	927	7.71
19	A	944	894	14.44
20	A	913	864	2.83
21	A	822	778	36.12
22	A	674	639	0.54
23	A	659	624	3.44
24	A	655	620	0.12
25	A	332	314	2.23
26	A	252	239	2.32
27	A	66	62	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-2.078	0.016	0.001
H2	-2.453	-0.173	1.008
H3	-2.467	0.972	-0.347
H4	-2.440	-0.775	-0.657
C5	-0.613	0.049	-0.002
O6	0.142	-1.071	-0.001
N7	1.425	-0.723	0.001
C8	1.469	0.569	0.001
H9	2.361	1.098	-0.001
C10	0.213	1.101	-0.000
H11	-0.054	2.103	0.001

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0920	1.0890	1.0911	1.4647	2.4718	3.5801	3.5892	4.5686	2.5347	2.9066
H2	1.0920		1.7747	1.7707	2.1102	2.9251	4.0439	4.1160	5.0799	3.1221	3.4567
H3	1.0890	1.7747		1.7753	2.0997	3.3321	4.2598	3.9718	4.8423	2.7058	2.6872
H4	1.0911	1.7707	1.7753		2.1085	2.6806	3.9214	4.1856	5.1955	3.3155	3.7962
C5	1.4647	2.1102	2.0997	2.1085		1.3508	2.1797	2.1460	3.1540	1.3380	2.1291
O6	2.4718	2.9251	3.3321	2.6806	1.3508		1.3296	2.1093	3.1031	2.1731	3.1804
N7	3.5801	4.0439	4.2598	3.9214	2.1797	1.3296		1.2924	2.0474	2.1898	3.1900
C8	3.5892	4.1160	3.9718	4.1856	2.1460	2.1093	1.2924		1.0375	1.3636	2.1621
H9	4.5686	5.0799	4.8423	5.1955	3.1540	3.1031	2.0474	1.0375		2.1478	2.6163
C10	2.5347	3.1221	2.7058	3.3155	1.3380	2.1731	2.1898	1.3636	2.1478		1.0374
H11	2.9066	3.4567	2.6872	3.7962	2.1291	3.1804	3.1900	2.1621	2.6163	1.0374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	122.735	C1	C5	C10	129.421
H2	C1	H3	108.919	H2	C1	H4	108.405
H2	C1	C5	110.398	H3	C1	H4	109.036
H3	C1	C5	109.733	H4	C1	C5	110.314
C5	O6	N7	108.820	C5	C10	C8	105.183
C5	C10	H11	126.891	O6	C5	C10	107.844
O6	N7	C8	107.109	N7	C8	H9	122.606
N7	C8	C10	111.043	C8	C10	H11	127.926
H9	C8	C10	126.350

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

using model chemistry: M06-2X/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	-0.542
2	H	0.203
3	H	0.188
4	H	0.203
5	C	0.380
6	O	-0.377
7	N	-0.153
8	C	0.023
9	H	0.196
10	C	-0.303
11	H	0.185

	x	y	z	Total
	1.882	2.573	0.000	3.188
CHELPG
AIM
ESP

	x	y	z
x	9.000	-0.408	0.000
y	-0.408	7.133	0.000
z	0.000	0.000	3.858

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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