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	hartrees
Energy at 0K	-50.186814
Energy at 298.15K	-50.193552
Nuclear repulsion energy	117.695000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3451	3117	3.89
2	A	3428	3097	0.64
3	A	3304	2985	17.89
4	A	3265	2950	30.14
5	A	3202	2893	28.08
6	A	1789	1616	43.21
7	A	1628	1470	26.37
8	A	1615	1459	1.68
9	A	1614	1458	7.09
10	A	1570	1418	56.86
11	A	1531	1383	17.72
12	A	1391	1257	6.52
13	A	1260	1139	25.76
14	A	1180	1066	7.32
15	A	1161	1049	0.82
16	A	1120	1012	4.49
17	A	1058	956	51.76
18	A	1041	940	3.46
19	A	1021	923	1.46
20	A	983	888	7.54
21	A	869	785	64.40
22	A	715	646	0.81
23	A	693	626	9.59
24	A	637	576	8.02
25	A	353	319	7.14
26	A	295	266	5.36
27	A	136	123	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.111	0.024	0.000
H2	-2.485	0.542	-0.879
H3	-2.489	-0.990	-0.000
H4	-2.485	0.541	0.879
C5	1.506	0.550	0.000
O6	1.384	-0.771	0.000
N7	0.049	-1.098	-0.000
C8	-0.605	0.013	-0.000
C9	0.296	1.140	-0.000
H10	0.059	2.184	-0.000
H11	2.507	0.935	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0860	1.0828	1.0861	3.6550	3.5845	2.4347	1.5061	2.6531	3.0617	4.7071
H2	1.0860		1.7659	1.7578	4.0868	4.1794	3.1440	2.1417	2.9776	3.1534	5.0844
H3	1.0828	1.7659		1.7658	4.2817	3.8791	2.5406	2.1344	3.5063	4.0707	5.3543
H4	1.0861	1.7578	1.7658		4.0867	4.1791	3.1439	2.1417	2.9778	3.1538	5.0843
C5	3.6550	4.0868	4.2817	4.0867		1.3275	2.2000	2.1783	1.3456	2.1823	1.0726
O6	3.5845	4.1794	3.8791	4.1791	1.3275		1.3741	2.1380	2.1990	3.2390	2.0429
N7	2.4347	3.1440	2.5406	3.1439	2.2000	1.3741		1.2894	2.2516	3.2825	3.1899
C8	1.5061	2.1417	2.1344	2.1417	2.1783	2.1380	1.2894		1.4430	2.2707	3.2459
C9	2.6531	2.9776	3.5063	2.9778	1.3456	2.1990	2.2516	1.4430		1.0711	2.2204
H10	3.0617	3.1534	4.0707	3.1538	2.1823	3.2390	3.2825	2.2707	1.0711		2.7483
H11	4.7071	5.0844	5.3543	5.0843	1.0726	2.0429	3.1899	3.2459	2.2204	2.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.941	C1	C8	C9	128.203
H2	C1	H3	109.011	H2	C1	H4	108.046
H2	C1	C8	110.375	H3	C1	H4	109.009
H3	C1	C8	109.979	H4	C1	C8	110.375
C5	O6	N7	109.031	C5	C9	C8	102.678
C5	C9	H10	128.760	O6	C5	C9	110.702
O6	C5	H11	116.284	O6	N7	C8	106.733
N7	C8	C9	110.856	C8	C9	H10	128.562
C9	C5	H11	133.014

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

using model chemistry: HF/CEP-121G*

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	-0.620
2	H	0.180
3	H	0.208
4	H	0.180
5	C	-0.150
6	O	-0.218
7	N	0.031
8	C	0.016
9	C	-0.129
10	H	0.262
11	H	0.240

	x	y	z	Total
	-0.605	3.258	0.001	3.314
CHELPG
AIM
ESP

	x	y	z
x	8.944	-0.145	0.000
y	-0.145	7.296	0.000
z	0.000	0.000	4.754

<r²>	111.232
(<r²>)^1/2	10.547

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

using model chemistry: HF/CEP-121G*

States and conformations

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