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	hartrees
Energy at 0K	-280.082877
Energy at 298.15K	-280.089333
Nuclear repulsion energy	222.710801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3100	31.36
2	A	3762	3072	0.71
3	A	3755	3066	8.29
4	A	3737	3051	0.57
5	A	3570	2915	0.02
6	A	1952	1594	22.91
7	A	1805	1474	5.42
8	A	1797	1467	3.41
9	A	1761	1438	10.36
10	A	1701	1389	13.31
11	A	1614	1318	6.65
12	A	1486	1213	8.01
13	A	1379	1126	18.05
14	A	1298	1060	17.07
15	A	1260	1028	5.16
16	A	1189	971	2.61
17	A	1177	961	0.01
18	A	1114	910	6.57
19	A	1063	868	0.01
20	A	1045	853	7.45
21	A	980	800	13.22
22	A	740	604	1.50
23	A	720	588	2.95
24	A	663	541	0.15
25	A	354	289	0.97
26	A	284	232	0.42
27	A	88	72	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.129	0.009	-0.000
H2	2.474	-0.527	-0.881
H3	2.562	1.004	-0.000
H4	2.474	-0.527	0.882
C5	0.617	0.111	-0.000
O6	-0.091	-1.071	0.000
N7	-1.448	-0.778	0.000
C8	-1.534	0.537	-0.000
H9	-2.500	1.025	-0.000
C10	-0.235	1.148	0.000
H11	-0.007	2.200	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0879	1.0853	1.0879	1.5150	2.4680	3.6619	3.7005	4.7388	2.6240	3.0597
H2	1.0879		1.7687	1.7629	2.1521	2.7657	4.0273	4.2394	5.2845	3.3050	3.7907
H3	1.0853	1.7687		1.7687	2.1405	3.3678	4.3880	4.1228	5.0623	2.8012	2.8344
H4	1.0879	1.7629	1.7687		2.1521	2.7659	4.0273	4.2394	5.2845	3.3049	3.7905
C5	1.5150	2.1521	2.1405	2.1521		1.3771	2.2478	2.1928	3.2484	1.3427	2.1802
O6	2.4680	2.7657	3.3678	2.7659	1.3771		1.3883	2.1606	3.1933	2.2237	3.2711
N7	3.6619	4.0273	4.3880	4.0273	2.2478	1.3883		1.3177	2.0875	2.2761	3.3072
C8	3.7005	4.2394	4.1228	4.2394	2.1928	2.1606	1.3177		1.0823	1.4355	2.2568
H9	4.7388	5.2845	5.0623	5.2845	3.2484	3.1933	2.0875	1.0823		2.2682	2.7552
C10	2.6240	3.3050	2.8012	3.3049	1.3427	2.2237	2.2761	1.4355	2.2682		1.0754
H11	3.0597	3.7907	2.8344	3.7905	2.1802	3.2711	3.3072	2.2568	2.7552	1.0754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.075	C1	C5	C10	133.242
H2	C1	H3	108.954	H2	C1	H4	108.243
H2	C1	C5	110.473	H3	C1	H4	108.953
H3	C1	C5	109.702	H4	C1	C5	110.473
C5	O6	N7	108.747	C5	C10	C8	104.192
C5	C10	H11	128.394	O6	C5	C10	109.683
O6	N7	C8	105.930	N7	C8	H9	120.554
N7	C8	C10	111.449	C8	C10	H11	127.414
H9	C8	C10	127.998

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

using model chemistry: HF/STO-3G

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	-0.189
2	H	0.086
3	H	0.083
4	H	0.086
5	C	0.140
6	O	-0.143
7	N	-0.117
8	C	0.008
9	H	0.091
10	C	-0.126
11	H	0.081

	x	y	z	Total
	1.720	2.267	-0.000	2.845
CHELPG
AIM
ESP

	x	y	z
x	5.468	-0.489	0.000
y	-0.489	4.319	-0.000
z	0.000	-0.000	1.518

<r²>	136.186
(<r²>)^1/2	11.670

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

using model chemistry: HF/STO-3G

States and conformations

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