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	hartrees
Energy at 0K	-283.841454
Energy at 298.15K	-283.847818
Nuclear repulsion energy	224.083195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3176	0.59
2	A	3203	3155	0.77
3	A	3099	3052	1.30
4	A	3068	3022	3.16
5	A	2993	2948	9.79
6	A	1598	1574	32.54
7	A	1488	1466	5.32
8	A	1468	1446	35.72
9	A	1414	1392	13.23
10	A	1401	1380	24.81
11	A	1344	1324	6.44
12	A	1267	1248	0.43
13	A	1150	1133	13.49
14	A	1048	1032	12.98
15	A	1014	999	3.02
16	A	1013	998	3.75
17	A	970	956	15.30
18	A	942	928	0.55
19	A	900	887	13.34
20	A	829	816	0.11
21	A	751	739	56.47
22	A	666	656	3.58
23	A	653	643	0.38
24	A	611	602	3.81
25	A	328	323	7.50
26	A	267	263	6.58
27	A	124	122	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	2.114	0.022	0.000
H2	2.516	0.535	0.890
H3	2.477	-1.017	0.000
H4	2.516	0.535	-0.889
C5	-1.481	0.568	0.000
O6	-1.364	-0.765	0.000
N7	-0.030	-1.102	-0.000
C8	0.636	0.035	0.000
C9	-0.250	1.144	-0.000
H10	-0.003	2.204	-0.000
H11	-2.500	0.957	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1030	1.1007	1.1030	3.6360	3.5654	2.4202	1.4775	2.6162	3.0400	4.7071
H2	1.1030		1.7892	1.7790	4.0956	4.1879	3.1552	2.1394	2.9691	3.1505	5.1119
H3	1.1007	1.7892		1.7892	4.2638	3.8491	2.5080	2.1201	3.4791	4.0652	5.3539
H4	1.1030	1.7790	1.7892		4.0956	4.1878	3.1549	2.1394	2.9689	3.1503	5.1119
C5	3.6360	4.0956	4.2638	4.0956		1.3383	2.2131	2.1835	1.3590	2.2048	1.0902
O6	3.5654	4.1879	3.8491	4.1878	1.3383		1.3763	2.1540	2.2098	3.2661	2.0627
N7	2.4202	3.1552	2.5080	3.1549	2.2131	1.3763		1.3176	2.2567	3.3066	3.2159
C8	1.4775	2.1394	2.1201	2.1394	2.1835	2.1540	1.3176		1.4195	2.2617	3.2687
C9	2.6162	2.9691	3.4791	2.9689	1.3590	2.2098	2.2567	1.4195		1.0890	2.2575
H10	3.0400	3.1505	4.0652	3.1503	2.2048	3.2661	3.3066	2.2617	1.0890		2.7909
H11	4.7071	5.1119	5.3539	5.1119	1.0902	2.0627	3.2159	3.2687	2.2575	2.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.860	C1	C8	C9	129.120
H2	C1	H3	108.563	H2	C1	H4	107.498
H2	C1	C8	111.179	H3	C1	H4	108.563
H3	C1	C8	109.768	H4	C1	C8	111.178
C5	O6	N7	109.218	C5	C9	C8	103.582
C5	C9	H10	128.156	O6	C5	C9	110.019
O6	C5	H11	115.915	O6	N7	C8	106.160
N7	C8	C9	111.021	C8	C9	H10	128.261
C9	C5	H11	134.065

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

using model chemistry: LSDA/6-31+G**

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	-0.842
2	H	0.207
3	H	0.217
4	H	0.207
5	C	-0.135
6	O	0.019
7	N	-0.293
8	C	0.103
9	C	0.157
10	H	0.175
11	H	0.186

	x	y	z	Total
	0.552	3.049	0.001	3.099
CHELPG
AIM
ESP

	x	y	z
x	10.345	-0.204	-0.000
y	-0.204	8.571	0.000
z	-0.000	0.000	5.614

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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