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	hartrees
Energy at 0K	-283.495996
Energy at 298.15K	-283.502750
Nuclear repulsion energy	224.030703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3150	0.28
2	A	3467	3130	3.13
3	A	3303	2982	12.79
4	A	3277	2959	9.05
5	A	3209	2898	12.78
6	A	1799	1624	47.38
7	A	1682	1518	54.87
8	A	1641	1481	14.95
9	A	1632	1474	9.79
10	A	1590	1435	1.05
11	A	1487	1343	8.23
12	A	1366	1233	28.87
13	A	1324	1195	22.18
14	A	1213	1095	10.51
15	A	1140	1029	7.35
16	A	1139	1028	4.52
17	A	1078	973	1.23
18	A	1064	961	12.37
19	A	1028	928	8.37
20	A	950	858	62.07
21	A	922	832	29.42
22	A	719	650	2.57
23	A	705	637	0.93
24	A	681	615	1.01
25	A	357	322	4.14
26	A	277	250	4.22
27	A	127	115	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	-2.109	0.012	-0.000
H2	-2.451	-0.528	0.875
H3	-2.557	0.995	-0.001
H4	-2.451	-0.529	-0.874
C5	-0.630	0.112	-0.000
O6	0.068	-1.050	0.000
N7	1.455	-0.772	0.000
C8	1.531	0.520	-0.000
H9	2.489	0.988	-0.000
C10	0.243	1.140	0.000
H11	0.029	2.183	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.0829	1.0804	1.0829	1.4827	2.4225	3.6496	3.6760	4.7007	2.6089	3.0476
H2	1.0829		1.7595	1.7490	2.1189	2.7173	4.0102	4.2097	5.2407	3.2868	3.7767
H3	1.0804	1.7595		1.7595	2.1196	3.3275	4.3838	4.1157	5.0455	2.8033	2.8458
H4	1.0829	1.7490	1.7595		2.1189	2.7169	4.0100	4.2097	5.2408	3.2871	3.7773
C5	1.4827	2.1189	2.1196	2.1189		1.3553	2.2646	2.1996	3.2397	1.3490	2.1737
O6	2.4225	2.7173	3.3275	2.7169	1.3553		1.4145	2.1462	3.1648	2.1972	3.2333
N7	3.6496	4.0102	4.3838	4.0100	2.2646	1.4145		1.2942	2.0417	2.2642	3.2811
C8	3.6760	4.2097	4.1157	4.2097	2.1996	2.1462	1.2942		1.0659	1.4301	2.2410
H9	4.7007	5.2407	5.0455	5.2408	3.2397	3.1648	2.0417	1.0659		2.2511	2.7342
C10	2.6089	3.2868	2.8033	3.2871	1.3490	2.1972	2.2642	1.4301	2.2511		1.0644
H11	3.0476	3.7767	2.8458	3.7773	2.1737	3.2333	3.2811	2.2410	2.7342	1.0644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	117.136	C1	C5	C10	134.182
H2	C1	H3	108.847	H2	C1	H4	107.708
H2	C1	C5	110.385	H3	C1	H4	108.849
H3	C1	C5	110.598	H4	C1	C5	110.383
C5	O6	N7	109.670	C5	C10	C8	104.610
C5	C10	H11	128.110	O6	C5	C10	108.681
O6	N7	C8	104.713	N7	C8	H9	119.467
N7	C8	C10	112.325	C8	C10	H11	127.280
H9	C8	C10	128.208

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

using model chemistry: HF/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	CHELPG
1	C	-0.470	-0.610
2	H	0.206	0.170
3	H	0.183	0.181
4	H	0.206	0.170
5	C	0.423	0.702
6	O	-0.595	-0.274
7	N	-0.117	-0.461
8	C	0.027	0.515
9	H	0.250	0.040
10	C	-0.349	-0.632
11	H	0.235	0.200

	x	y	z	Total
	-1.990	3.629	0.000	4.139
CHELPG	-1.937	3.545	-0.000	4.039
AIM
ESP

	x	y	z
x	8.427	0.530	-0.000
y	0.530	6.952	0.000
z	-0.000	0.000	3.477

<r²>	136.303
(<r²>)^1/2	11.675

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

using model chemistry: HF/6-31G

States and conformations

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