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	hartrees
Energy at 0K	-283.645859
Energy at 298.15K	-283.652303
HF Energy	-283.645859
Nuclear repulsion energy	220.418836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3130	2.06
2	A	3265	3093	1.34
3	A	3159	2992	1.03
4	A	3119	2955	3.40
5	A	3059	2898	3.71
6	A	1622	1537	19.73
7	A	1549	1467	12.22
8	A	1543	1462	13.13
9	A	1479	1401	0.18
10	A	1465	1387	16.09
11	A	1421	1346	41.45
12	A	1297	1229	1.16
13	A	1150	1090	10.37
14	A	1108	1050	7.71
15	A	1068	1012	12.78
16	A	1056	1000	1.90
17	A	989	937	2.97
18	A	962	911	0.34
19	A	937	887	1.63
20	A	888	842	19.01
21	A	828	784	55.64
22	A	679	643	0.08
23	A	660	626	6.51
24	A	589	558	8.19
25	A	330	313	6.46
26	A	273	258	5.86
27	A	112	106	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.141	0.036	0.000
H2	2.509	0.558	0.889
H3	2.524	-0.986	0.000
H4	2.510	0.558	-0.888
C5	-1.488	0.608	0.000
O6	-1.422	-0.767	0.000
N7	-0.005	-1.143	-0.000
C8	0.642	0.009	0.000
C9	-0.244	1.145	-0.000
H10	0.038	2.182	-0.000
H11	-2.475	1.036	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0942	1.0914	1.0942	3.6735	3.6524	2.4488	1.4986	2.6297	3.0043	4.7225
H2	1.0942		1.7808	1.7773	4.0953	4.2428	3.1633	2.1393	2.9524	3.0884	5.0853
H3	1.0914	1.7808		1.7808	4.3166	3.9518	2.5340	2.1279	3.4926	4.0265	5.3917
H4	1.0942	1.7773	1.7808		4.0953	4.2429	3.1630	2.1393	2.9521	3.0881	5.0854
C5	3.6735	4.0953	4.3166	4.0953		1.3768	2.2942	2.2131	1.3548	2.1920	1.0755
O6	3.6524	4.2428	3.9518	4.2429	1.3768		1.4656	2.2056	2.2457	3.2907	2.0877
N7	2.4488	3.1633	2.5340	3.1630	2.2942	1.4656		1.3214	2.2999	3.3250	3.2929
C8	1.4986	2.1393	2.1279	2.1393	2.2131	2.2056	1.3214		1.4408	2.2557	3.2820
C9	2.6297	2.9524	3.4926	2.9521	1.3548	2.2457	2.2999	1.4408		1.0748	2.2334
H10	3.0043	3.0884	4.0265	3.0881	2.1920	3.2907	3.3250	2.2557	1.0748		2.7616
H11	4.7225	5.0853	5.3917	5.0854	1.0755	2.0877	3.2929	3.2820	2.2334	2.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.416	C1	C8	C9	126.914
H2	C1	H3	109.137	H2	C1	H4	108.615
H2	C1	C8	110.223	H3	C1	H4	109.136
H3	C1	C8	109.485	H4	C1	C8	110.220
C5	O6	N7	107.592	C5	C9	C8	104.632
C5	C9	H10	128.533	O6	C5	C9	110.595
O6	C5	H11	116.171	O6	N7	C8	104.511
N7	C8	C9	112.670	C8	C9	H10	126.835
C9	C5	H11	133.234

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

using model chemistry: M06-2X/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	-0.602
2	H	0.229
3	H	0.241
4	H	0.229
5	C	0.157
6	O	-0.391
7	N	-0.230
8	C	0.233
9	C	-0.352
10	H	0.224
11	H	0.261

	x	y	z	Total
	0.912	3.316	0.001	3.439
CHELPG
AIM
ESP

	x	y	z
x	8.466	-0.075	-0.001
y	-0.075	6.546	0.000
z	-0.001	0.000	3.120

<r²>	139.228
(<r²>)^1/2	11.799

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

using model chemistry: M06-2X/3-21G*

States and conformations

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