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	hartrees
Energy at 0K	-285.210283
Energy at 298.15K	-285.204116
HF Energy	-285.377864
Nuclear repulsion energy	223.430242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3169	0.60
2	A	3260	3146	0.18
3	A	3141	3031	5.75
4	A	3099	2991	11.93
5	A	3043	2937	15.37
6	A	1617	1560	26.30
7	A	1498	1446	6.19
8	A	1483	1431	6.10
9	A	1482	1430	9.84
10	A	1440	1390	39.80
11	A	1408	1359	2.30
12	A	1295	1250	2.82
13	A	1160	1119	15.47
14	A	1088	1050	8.87
15	A	1067	1030	2.69
16	A	1036	999	2.71
17	A	978	944	2.42
18	A	945	912	3.54
19	A	907	875	23.18
20	A	871	840	0.92
21	A	797	769	34.23
22	A	673	650	0.72
23	A	661	638	5.26
24	A	615	593	3.42
25	A	335	323	6.33
26	A	276	267	4.20
27	A	133	128	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.130	0.024	0.000
H2	-2.522	0.540	-0.882
H3	-2.503	-1.001	-0.000
H4	-2.522	0.540	0.883
C5	1.482	0.573	0.000
O6	1.378	-0.763	0.000
N7	0.028	-1.107	-0.000
C8	-0.635	0.027	0.000
C9	0.254	1.145	-0.000
H10	0.007	2.193	-0.000
H11	2.487	0.967	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0949	1.0915	1.0949	3.6533	3.5952	2.4366	1.4949	2.6336	3.0446	4.7120
H2	1.0949		1.7763	1.7652	4.1001	4.2056	3.1614	2.1455	2.9744	3.1472	5.1038
H3	1.0915	1.7763		1.7763	4.2850	3.8886	2.5336	2.1324	3.4936	4.0627	5.3641
H4	1.0949	1.7652	1.7763		4.1001	4.2055	3.1614	2.1455	2.9745	3.1474	5.1038
C5	3.6533	4.1001	4.2850	4.1001		1.3402	2.2218	2.1864	1.3550	2.1914	1.0792
O6	3.5952	4.2056	3.8886	4.2055	1.3402		1.3930	2.1624	2.2146	3.2591	2.0544
N7	2.4366	3.1614	2.5336	3.1614	2.2218	1.3930		1.3133	2.2630	3.3005	3.2163
C8	1.4949	2.1455	2.1324	2.1455	2.1864	2.1624	1.3133		1.4282	2.2598	3.2603
C9	2.6336	2.9744	3.4936	2.9745	1.3550	2.2146	2.2630	1.4282		1.0773	2.2406
H10	3.0446	3.1472	4.0627	3.1474	2.1914	3.2591	3.3005	2.2598	1.0773		2.7673
H11	4.7120	5.1038	5.3641	5.1038	1.0792	2.0544	3.2163	3.2603	2.2406	2.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.976	C1	C8	C9	128.208
H2	C1	H3	108.770	H2	C1	H4	107.592
H2	C1	C8	110.812	H3	C1	H4	108.769
H3	C1	C8	110.015	H4	C1	C8	110.809
C5	O6	N7	108.576	C5	C9	C8	103.120
C5	C9	H10	128.620	O6	C5	C9	110.757
O6	C5	H11	115.983	O6	N7	C8	106.730
N7	C8	C9	110.816	C8	C9	H10	128.260
C9	C5	H11	133.260

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

using model chemistry: G4

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	-0.493
2	H	0.139
3	H	0.152
4	H	0.139
5	C	0.087
6	O	-0.163
7	N	-0.192
8	C	0.388
9	C	-0.323
10	H	0.118
11	H	0.150

<r²>	136.488
(<r²>)^1/2	11.683

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

using model chemistry: G4

States and conformations

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