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	hartrees
Energy at 0K	-283.447376
Energy at 298.15K	-283.453654
Nuclear repulsion energy	218.062273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3211	0.29
2	A	3212	3183	0.17
3	A	3086	3058	3.25
4	A	3054	3026	7.75
5	A	2992	2965	8.35
6	A	1531	1517	14.33
7	A	1506	1492	11.36
8	A	1488	1474	14.32
9	A	1413	1400	4.49
10	A	1393	1380	30.37
11	A	1345	1333	11.51
12	A	1250	1238	1.42
13	A	1103	1093	8.25
14	A	1063	1053	7.27
15	A	1014	1005	7.92
16	A	998	989	6.46
17	A	954	945	0.97
18	A	886	878	1.35
19	A	867	859	0.36
20	A	790	782	9.37
21	A	770	763	57.08
22	A	641	635	0.20
23	A	629	623	5.46
24	A	564	559	4.67
25	A	318	315	5.78
26	A	259	257	6.06
27	A	137	136	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.153	0.034	0.000
H2	-2.533	0.555	-0.896
H3	-2.533	-1.000	-0.000
H4	-2.533	0.555	0.896
C5	1.496	0.619	0.000
O6	1.450	-0.772	0.000
N7	-0.001	-1.161	-0.000
C8	-0.650	0.016	0.000
C9	0.235	1.153	-0.000
H10	-0.048	2.199	-0.000
H11	2.486	1.064	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1043	1.1015	1.1043	3.6958	3.6924	2.4611	1.5032	2.6378	3.0200	4.7527
H2	1.1043		1.7953	1.7919	4.1282	4.2935	3.1873	2.1541	2.9708	3.1114	5.1244
H3	1.1015	1.7953		1.7953	4.3421	3.9897	2.5366	2.1399	3.5070	4.0510	5.4273
H4	1.1043	1.7919	1.7953		4.1282	4.2935	3.1873	2.1541	2.9708	3.1114	5.1244
C5	3.6958	4.1282	4.3421	4.1282		1.3921	2.3260	2.2290	1.3688	2.2092	1.0859
O6	3.6924	4.2935	3.9897	4.2935	1.3921		1.5027	2.2435	2.2762	3.3277	2.1085
N7	2.4611	3.1873	2.5366	3.1873	2.3260	1.5027		1.3442	2.3256	3.3602	3.3376
C8	1.5032	2.1541	2.1399	2.1541	2.2290	2.2435	1.3442		1.4405	2.2641	3.3068
C9	2.6378	2.9708	3.5070	2.9708	1.3688	2.2762	2.3256	1.4405		1.0841	2.2527
H10	3.0200	3.1114	4.0510	3.1114	2.2092	3.3277	3.3602	2.2641	1.0841		2.7771
H11	4.7527	5.1244	5.4273	5.1244	1.0859	2.1085	3.3376	3.3068	2.2527	2.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.506	C1	C8	C9	127.278
H2	C1	H3	108.955	H2	C1	H4	108.447
H2	C1	C8	110.466	H3	C1	H4	108.955
H3	C1	C8	109.516	H4	C1	C8	110.466
C5	O6	N7	106.869	C5	C9	C8	104.987
C5	C9	H10	128.107	O6	C5	C9	111.062
O6	C5	H11	116.075	O6	N7	C8	103.865
N7	C8	C9	113.216	C8	C9	H10	126.906
C9	C5	H11	132.863

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: PBEPBE/3-21G

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	-0.650
2	H	0.234
3	H	0.243
4	H	0.234
5	C	0.112
6	O	-0.312
7	N	-0.246
8	C	0.254
9	C	-0.319
10	H	0.203
11	H	0.245

	x	y	z	Total
	-0.840	3.006	0.000	3.121
CHELPG
AIM
ESP

	x	y	z
x	9.104	0.222	0.000
y	0.222	6.903	0.000
z	0.000	0.000	3.237

<r²>	141.238
(<r²>)^1/2	11.884

All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)