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	hartrees
Energy at 0K	-285.180636
Energy at 298.15K	-285.186843
HF Energy	-285.180636
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3171	1.79
2	A	3194	3132	7.60
3	A	3099	3039	11.48
4	A	3060	3000	12.33
5	A	3000	2941	20.22
6	A	1612	1580	31.61
7	A	1488	1459	7.58
8	A	1483	1454	37.48
9	A	1475	1446	7.05
10	A	1410	1383	1.06
11	A	1346	1320	5.17
12	A	1237	1213	17.24
13	A	1192	1169	8.48
14	A	1055	1034	3.75
15	A	1042	1022	4.34
16	A	1007	987	6.27
17	A	976	957	2.58
18	A	919	901	9.58
19	A	860	844	5.14
20	A	841	825	12.76
21	A	769	754	29.62
22	A	652	639	0.36
23	A	628	616	3.19
24	A	619	607	0.55
25	A	326	320	1.94
26	A	239	234	1.89
27	A	77	76	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.116	0.015	-0.000
H2	2.477	-0.526	-0.887
H3	2.556	1.020	-0.000
H4	2.477	-0.525	0.887
C5	0.627	0.110	-0.000
O6	-0.063	-1.062	-0.000
N7	-1.452	-0.792	0.000
C8	-1.534	0.528	-0.000
H9	-2.519	0.988	-0.000
C10	-0.258	1.158	0.000
H11	-0.029	2.218	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1001	1.0967	1.1001	1.4915	2.4313	3.6581	3.6860	4.7363	2.6345	3.0742
H2	1.1001		1.7838	1.7745	2.1479	2.7442	4.0371	4.2414	5.2958	3.3322	3.8203
H3	1.0967	1.7838		1.7837	2.1321	3.3460	4.3982	4.1194	5.0751	2.8168	2.8486
H4	1.1001	1.7745	1.7837		2.1479	2.7445	4.0371	4.2414	5.2958	3.3320	3.8200
C5	1.4915	2.1479	2.1321	2.1479		1.3607	2.2667	2.2017	3.2670	1.3720	2.2074
O6	2.4313	2.7442	3.3460	2.7445	1.3607		1.4146	2.1658	3.1993	2.2289	3.2800
N7	3.6581	4.0371	4.3982	4.0371	2.2667	1.4146		1.3221	2.0757	2.2868	3.3290
C8	3.6860	4.2414	4.1194	4.2414	2.2017	2.1658	1.3221		1.0874	1.4238	2.2631
H9	4.7363	5.2958	5.0751	5.2958	3.2670	3.1993	2.0757	1.0874		2.2680	2.7772
C10	2.6345	3.3322	2.8168	3.3320	1.3720	2.2289	2.2868	1.4238	2.2680		1.0837
H11	3.0742	3.8203	2.8486	3.8200	2.2074	3.2800	3.3290	2.2631	2.7772	1.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.979	C1	C5	C10	134.167
H2	C1	H3	108.533	H2	C1	H4	107.608
H2	C1	C5	111.010	H3	C1	H4	108.533
H3	C1	C5	110.054	H4	C1	C5	111.011
C5	O6	N7	110.025	C5	C10	C8	104.048
C5	C10	H11	127.568	O6	C5	C10	108.854
O6	N7	C8	104.519	N7	C8	H9	118.592
N7	C8	C10	112.553	C8	C10	H11	128.383
H9	C8	C10	128.855

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

using model chemistry: B97D3/6-31G*

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	-0.540
2	H	0.189
3	H	0.177
4	H	0.189
5	C	0.403
6	O	-0.346
7	N	-0.164
8	C	0.043
9	H	0.166
10	C	-0.267
11	H	0.150

	x	y	z	Total
	1.915	2.524	-0.001	3.168
CHELPG
AIM
ESP

	x	y	z
x	9.718	-0.383	0.000
y	-0.383	7.363	-0.000
z	0.000	-0.000	3.917

<r²>	137.067
(<r²>)^1/2	11.708

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

using model chemistry: B97D3/6-31G*

States and conformations

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